A mechanism for efficient debugging of parallel programs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, B.P.; Choi, J.D.

1988-01-01

This paper addresses the design and implementation of an integrated debugging system for parallel programs running on shared memory multi-processors (SMMP). The authors describe the use of flowback analysis to provide information on causal relationships between events in a program's execution without re-executing the program for debugging. The authors introduce a mechanism called incremental tracing that, by using semantic analyses of the debugged program, makes the flowback analysis practical with only a small amount of trace generated during execution. The extend flowback analysis to apply to parallel programs and describe a method to detect race conditions in the interactions ofmore » the co-operating processes.« less

Communication library for run-time visualization of distributed, asynchronous data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rowlan, J.; Wightman, B.T.

1994-04-01

In this paper we present a method for collecting and visualizing data generated by a parallel computational simulation during run time. Data distributed across multiple processes is sent across parallel communication lines to a remote workstation, which sorts and queues the data for visualization. We have implemented our method in a set of tools called PORTAL (for Parallel aRchitecture data-TrAnsfer Library). The tools comprise generic routines for sending data from a parallel program (callable from either C or FORTRAN), a semi-parallel communication scheme currently built upon Unix Sockets, and a real-time connection to the scientific visualization program AVS. Our methodmore » is most valuable when used to examine large datasets that can be efficiently generated and do not need to be stored on disk. The PORTAL source libraries, detailed documentation, and a working example can be obtained by anonymous ftp from info.mcs.anl.gov from the file portal.tar.Z from the directory pub/portal.« less

LLMapReduce: Multi-Lingual Map-Reduce for Supercomputing Environments

DTIC Science & Technology

2015-11-20

1990s. Popularized by Google [36] and Apache Hadoop [37], map-reduce has become a staple technology of the ever- growing big data community...Lexington, MA, U.S.A Abstract— The map-reduce parallel programming model has become extremely popular in the big data community. Many big data ...to big data users running on a supercomputer. LLMapReduce dramatically simplifies map-reduce programming by providing simple parallel programming

Experiences using OpenMP based on Computer Directed Software DSM on a PC Cluster

NASA Technical Reports Server (NTRS)

Hess, Matthias; Jost, Gabriele; Mueller, Matthias; Ruehle, Roland

2003-01-01

In this work we report on our experiences running OpenMP programs on a commodity cluster of PCs running a software distributed shared memory (DSM) system. We describe our test environment and report on the performance of a subset of the NAS Parallel Benchmarks that have been automaticaly parallelized for OpenMP. We compare the performance of the OpenMP implementations with that of their message passing counterparts and discuss performance differences.

Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

2001-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.

Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

1999-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.

Fenix, A Fault Tolerant Programming Framework for MPI Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gamel, Marc; Teranihi, Keita; Valenzuela, Eric

2016-10-05

Fenix provides APIs to allow the users to add fault tolerance capability to MPI-based parallel programs in a transparent manner. Fenix-enabled programs can run through process failures during program execution using a pool of spare processes accommodated by Fenix.

Experiences Using OpenMP Based on Compiler Directed Software DSM on a PC Cluster

NASA Technical Reports Server (NTRS)

Hess, Matthias; Jost, Gabriele; Mueller, Matthias; Ruehle, Roland; Biegel, Bryan (Technical Monitor)

2002-01-01

In this work we report on our experiences running OpenMP (message passing) programs on a commodity cluster of PCs (personal computers) running a software distributed shared memory (DSM) system. We describe our test environment and report on the performance of a subset of the NAS (NASA Advanced Supercomputing) Parallel Benchmarks that have been automatically parallelized for OpenMP. We compare the performance of the OpenMP implementations with that of their message passing counterparts and discuss performance differences.

Network support for system initiated checkpoints

DOEpatents

Chen, Dong; Heidelberger, Philip

2013-01-29

A system, method and computer program product for supporting system initiated checkpoints in parallel computing systems. The system and method generates selective control signals to perform checkpointing of system related data in presence of messaging activity associated with a user application running at the node. The checkpointing is initiated by the system such that checkpoint data of a plurality of network nodes may be obtained even in the presence of user applications running on highly parallel computers that include ongoing user messaging activity.

ParallelStructure: A R Package to Distribute Parallel Runs of the Population Genetics Program STRUCTURE on Multi-Core Computers

PubMed Central

Besnier, Francois; Glover, Kevin A.

2013-01-01

This software package provides an R-based framework to make use of multi-core computers when running analyses in the population genetics program STRUCTURE. It is especially addressed to those users of STRUCTURE dealing with numerous and repeated data analyses, and who could take advantage of an efficient script to automatically distribute STRUCTURE jobs among multiple processors. It also consists of additional functions to divide analyses among combinations of populations within a single data set without the need to manually produce multiple projects, as it is currently the case in STRUCTURE. The package consists of two main functions: MPI_structure() and parallel_structure() as well as an example data file. We compared the performance in computing time for this example data on two computer architectures and showed that the use of the present functions can result in several-fold improvements in terms of computation time. ParallelStructure is freely available at https://r-forge.r-project.org/projects/parallstructure/. PMID:23923012

Handling Big Data in Medical Imaging: Iterative Reconstruction with Large-Scale Automated Parallel Computation

PubMed Central

Lee, Jae H.; Yao, Yushu; Shrestha, Uttam; Gullberg, Grant T.; Seo, Youngho

2014-01-01

The primary goal of this project is to implement the iterative statistical image reconstruction algorithm, in this case maximum likelihood expectation maximum (MLEM) used for dynamic cardiac single photon emission computed tomography, on Spark/GraphX. This involves porting the algorithm to run on large-scale parallel computing systems. Spark is an easy-to- program software platform that can handle large amounts of data in parallel. GraphX is a graph analytic system running on top of Spark to handle graph and sparse linear algebra operations in parallel. The main advantage of implementing MLEM algorithm in Spark/GraphX is that it allows users to parallelize such computation without any expertise in parallel computing or prior knowledge in computer science. In this paper we demonstrate a successful implementation of MLEM in Spark/GraphX and present the performance gains with the goal to eventually make it useable in clinical setting. PMID:27081299

Handling Big Data in Medical Imaging: Iterative Reconstruction with Large-Scale Automated Parallel Computation.

PubMed

Lee, Jae H; Yao, Yushu; Shrestha, Uttam; Gullberg, Grant T; Seo, Youngho

2014-11-01

The primary goal of this project is to implement the iterative statistical image reconstruction algorithm, in this case maximum likelihood expectation maximum (MLEM) used for dynamic cardiac single photon emission computed tomography, on Spark/GraphX. This involves porting the algorithm to run on large-scale parallel computing systems. Spark is an easy-to- program software platform that can handle large amounts of data in parallel. GraphX is a graph analytic system running on top of Spark to handle graph and sparse linear algebra operations in parallel. The main advantage of implementing MLEM algorithm in Spark/GraphX is that it allows users to parallelize such computation without any expertise in parallel computing or prior knowledge in computer science. In this paper we demonstrate a successful implementation of MLEM in Spark/GraphX and present the performance gains with the goal to eventually make it useable in clinical setting.

Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT.

PubMed

Maruyama, Yutaka; Yoshida, Norio; Tadano, Hiroto; Takahashi, Daisuke; Sato, Mitsuhisa; Hirata, Fumio

2014-07-05

A new three-dimensional reference interaction site model (3D-RISM) program for massively parallel machines combined with the volumetric 3D fast Fourier transform (3D-FFT) was developed, and tested on the RIKEN K supercomputer. The ordinary parallel 3D-RISM program has a limitation on the number of parallelizations because of the limitations of the slab-type 3D-FFT. The volumetric 3D-FFT relieves this limitation drastically. We tested the 3D-RISM calculation on the large and fine calculation cell (2048(3) grid points) on 16,384 nodes, each having eight CPU cores. The new 3D-RISM program achieved excellent scalability to the parallelization, running on the RIKEN K supercomputer. As a benchmark application, we employed the program, combined with molecular dynamics simulation, to analyze the oligomerization process of chymotrypsin Inhibitor 2 mutant. The results demonstrate that the massive parallel 3D-RISM program is effective to analyze the hydration properties of the large biomolecular systems. Copyright © 2014 Wiley Periodicals, Inc.

Eigensolver for a Sparse, Large Hermitian Matrix

NASA Technical Reports Server (NTRS)

Tisdale, E. Robert; Oyafuso, Fabiano; Klimeck, Gerhard; Brown, R. Chris

2003-01-01

A parallel-processing computer program finds a few eigenvalues in a sparse Hermitian matrix that contains as many as 100 million diagonal elements. This program finds the eigenvalues faster, using less memory, than do other, comparable eigensolver programs. This program implements a Lanczos algorithm in the American National Standards Institute/ International Organization for Standardization (ANSI/ISO) C computing language, using the Message Passing Interface (MPI) standard to complement an eigensolver in PARPACK. [PARPACK (Parallel Arnoldi Package) is an extension, to parallel-processing computer architectures, of ARPACK (Arnoldi Package), which is a collection of Fortran 77 subroutines that solve large-scale eigenvalue problems.] The eigensolver runs on Beowulf clusters of computers at the Jet Propulsion Laboratory (JPL).

Architecture-Adaptive Computing Environment: A Tool for Teaching Parallel Programming

NASA Technical Reports Server (NTRS)

Dorband, John E.; Aburdene, Maurice F.

2002-01-01

Recently, networked and cluster computation have become very popular. This paper is an introduction to a new C based parallel language for architecture-adaptive programming, aCe C. The primary purpose of aCe (Architecture-adaptive Computing Environment) is to encourage programmers to implement applications on parallel architectures by providing them the assurance that future architectures will be able to run their applications with a minimum of modification. A secondary purpose is to encourage computer architects to develop new types of architectures by providing an easily implemented software development environment and a library of test applications. This new language should be an ideal tool to teach parallel programming. In this paper, we will focus on some fundamental features of aCe C.

Using the Parallel Computing Toolbox with MATLAB on the Peregrine System |

Science.gov Websites

parallel pool took %g seconds.\\n', toc) % "single program multiple data" spmd fprintf('Worker %d says Hello World!\\n', labindex) end delete(gcp); % close the parallel pool exit To run the script on a compute node, create the file helloWorld.sub: #!/bin/bash #PBS -l walltime=05:00 #PBS -l nodes=1 #PBS -N

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

NASA Astrophysics Data System (ADS)

Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A.

2010-09-01

The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance. Program summaryProgram title: NWChem Catalogue identifier: AEGI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open Source Educational Community License No. of lines in distributed program, including test data, etc.: 11 709 543 No. of bytes in distributed program, including test data, etc.: 680 696 106 Distribution format: tar.gz Programming language: Fortran 77, C Computer: all Linux based workstations and parallel supercomputers, Windows and Apple machines Operating system: Linux, OS X, Windows Has the code been vectorised or parallelized?: Code is parallelized Classification: 2.1, 2.2, 3, 7.3, 7.7, 16.1, 16.2, 16.3, 16.10, 16.13 Nature of problem: Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Solution method: Ground and excited solutions of many-electron Hamiltonian are obtained utilizing density-functional theory, many-body perturbation approach, and coupled cluster expansion. These solutions or a combination thereof with classical descriptions are then used to analyze potential energy surface and perform dynamical simulations. Additional comments: Full documentation is provided in the distribution file. This includes an INSTALL file giving details of how to build the package. A set of test runs is provided in the examples directory. The distribution file for this program is over 90 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Running time depends on the size of the chemical system, complexity of the method, number of cpu's and the computational task. It ranges from several seconds for serial DFT energy calculations on a few atoms to several hours for parallel coupled cluster energy calculations on tens of atoms or ab-initio molecular dynamics simulation on hundreds of atoms.

Architecture Adaptive Computing Environment

NASA Technical Reports Server (NTRS)

Dorband, John E.

2006-01-01

Architecture Adaptive Computing Environment (aCe) is a software system that includes a language, compiler, and run-time library for parallel computing. aCe was developed to enable programmers to write programs, more easily than was previously possible, for a variety of parallel computing architectures. Heretofore, it has been perceived to be difficult to write parallel programs for parallel computers and more difficult to port the programs to different parallel computing architectures. In contrast, aCe is supportable on all high-performance computing architectures. Currently, it is supported on LINUX clusters. aCe uses parallel programming constructs that facilitate writing of parallel programs. Such constructs were used in single-instruction/multiple-data (SIMD) programming languages of the 1980s, including Parallel Pascal, Parallel Forth, C*, *LISP, and MasPar MPL. In aCe, these constructs are extended and implemented for both SIMD and multiple- instruction/multiple-data (MIMD) architectures. Two new constructs incorporated in aCe are those of (1) scalar and virtual variables and (2) pre-computed paths. The scalar-and-virtual-variables construct increases flexibility in optimizing memory utilization in various architectures. The pre-computed-paths construct enables the compiler to pre-compute part of a communication operation once, rather than computing it every time the communication operation is performed.

SequenceL: Automated Parallel Algorithms Derived from CSP-NT Computational Laws

NASA Technical Reports Server (NTRS)

Cooke, Daniel; Rushton, Nelson

2013-01-01

With the introduction of new parallel architectures like the cell and multicore chips from IBM, Intel, AMD, and ARM, as well as the petascale processing available for highend computing, a larger number of programmers will need to write parallel codes. Adding the parallel control structure to the sequence, selection, and iterative control constructs increases the complexity of code development, which often results in increased development costs and decreased reliability. SequenceL is a high-level programming language that is, a programming language that is closer to a human s way of thinking than to a machine s. Historically, high-level languages have resulted in decreased development costs and increased reliability, at the expense of performance. In recent applications at JSC and in industry, SequenceL has demonstrated the usual advantages of high-level programming in terms of low cost and high reliability. SequenceL programs, however, have run at speeds typically comparable with, and in many cases faster than, their counterparts written in C and C++ when run on single-core processors. Moreover, SequenceL is able to generate parallel executables automatically for multicore hardware, gaining parallel speedups without any extra effort from the programmer beyond what is required to write the sequen tial/singlecore code. A SequenceL-to-C++ translator has been developed that automatically renders readable multithreaded C++ from a combination of a SequenceL program and sample data input. The SequenceL language is based on two fundamental computational laws, Consume-Simplify- Produce (CSP) and Normalize-Trans - pose (NT), which enable it to automate the creation of parallel algorithms from high-level code that has no annotations of parallelism whatsoever. In our anecdotal experience, SequenceL development has been in every case less costly than development of the same algorithm in sequential (that is, single-core, single process) C or C++, and an order of magnitude less costly than development of comparable parallel code. Moreover, SequenceL not only automatically parallelizes the code, but since it is based on CSP-NT, it is provably race free, thus eliminating the largest quality challenge the parallelized software developer faces.

Approaches in highly parameterized inversion - GENIE, a general model-independent TCP/IP run manager

USGS Publications Warehouse

Muffels, Christopher T.; Schreuder, Willem A.; Doherty, John E.; Karanovic, Marinko; Tonkin, Matthew J.; Hunt, Randall J.; Welter, David E.

2012-01-01

GENIE is a model-independent suite of programs that can be used to generally distribute, manage, and execute multiple model runs via the TCP/IP infrastructure. The suite consists of a file distribution interface, a run manage, a run executer, and a routine that can be compiled as part of a program and used to exchange model runs with the run manager. Because communication is via a standard protocol (TCP/IP), any computer connected to the Internet can serve in any of the capacities offered by this suite. Model independence is consistent with the existing template and instruction file protocols of the widely used PEST parameter estimation program. This report describes (1) the problem addressed; (2) the approach used by GENIE to queue, distribute, and retrieve model runs; and (3) user instructions, classes, and functions developed. It also includes (4) an example to illustrate the linking of GENIE with Parallel PEST using the interface routine.

Resolutions of the Coulomb operator: VIII. Parallel implementation using the modern programming language X10.

PubMed

Limpanuparb, Taweetham; Milthorpe, Josh; Rendell, Alistair P

2014-10-30

Use of the modern parallel programming language X10 for computing long-range Coulomb and exchange interactions is presented. By using X10, a partitioned global address space language with support for task parallelism and the explicit representation of data locality, the resolution of the Ewald operator can be parallelized in a straightforward manner including use of both intranode and internode parallelism. We evaluate four different schemes for dynamic load balancing of integral calculation using X10's work stealing runtime, and report performance results for long-range HF energy calculation of large molecule/high quality basis running on up to 1024 cores of a high performance cluster machine. Copyright © 2014 Wiley Periodicals, Inc.

New NAS Parallel Benchmarks Results

NASA Technical Reports Server (NTRS)

Yarrow, Maurice; Saphir, William; VanderWijngaart, Rob; Woo, Alex; Kutler, Paul (Technical Monitor)

1997-01-01

NPB2 (NAS (NASA Advanced Supercomputing) Parallel Benchmarks 2) is an implementation, based on Fortran and the MPI (message passing interface) message passing standard, of the original NAS Parallel Benchmark specifications. NPB2 programs are run with little or no tuning, in contrast to NPB vendor implementations, which are highly optimized for specific architectures. NPB2 results complement, rather than replace, NPB results. Because they have not been optimized by vendors, NPB2 implementations approximate the performance a typical user can expect for a portable parallel program on distributed memory parallel computers. Together these results provide an insightful comparison of the real-world performance of high-performance computers. New NPB2 features: New implementation (CG), new workstation class problem sizes, new serial sample versions, more performance statistics.

Memory access in shared virtual memory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berrendorf, R.

1992-01-01

Shared virtual memory (SVM) is a virtual memory layer with a single address space on top of a distributed real memory on parallel computers. We examine the behavior and performance of SVM running a parallel program with medium-grained, loop-level parallelism on top of it. A simulator for the underlying parallel architecture can be used to examine the behavior of SVM more deeply. The influence of several parameters, such as the number of processors, page size, cold or warm start, and restricted page replication, is studied.

Memory access in shared virtual memory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berrendorf, R.

1992-09-01

Shared virtual memory (SVM) is a virtual memory layer with a single address space on top of a distributed real memory on parallel computers. We examine the behavior and performance of SVM running a parallel program with medium-grained, loop-level parallelism on top of it. A simulator for the underlying parallel architecture can be used to examine the behavior of SVM more deeply. The influence of several parameters, such as the number of processors, page size, cold or warm start, and restricted page replication, is studied.

Implementing a Parallel Image Edge Detection Algorithm Based on the Otsu-Canny Operator on the Hadoop Platform.

PubMed

Cao, Jianfang; Chen, Lichao; Wang, Min; Tian, Yun

2018-01-01

The Canny operator is widely used to detect edges in images. However, as the size of the image dataset increases, the edge detection performance of the Canny operator decreases and its runtime becomes excessive. To improve the runtime and edge detection performance of the Canny operator, in this paper, we propose a parallel design and implementation for an Otsu-optimized Canny operator using a MapReduce parallel programming model that runs on the Hadoop platform. The Otsu algorithm is used to optimize the Canny operator's dual threshold and improve the edge detection performance, while the MapReduce parallel programming model facilitates parallel processing for the Canny operator to solve the processing speed and communication cost problems that occur when the Canny edge detection algorithm is applied to big data. For the experiments, we constructed datasets of different scales from the Pascal VOC2012 image database. The proposed parallel Otsu-Canny edge detection algorithm performs better than other traditional edge detection algorithms. The parallel approach reduced the running time by approximately 67.2% on a Hadoop cluster architecture consisting of 5 nodes with a dataset of 60,000 images. Overall, our approach system speeds up the system by approximately 3.4 times when processing large-scale datasets, which demonstrates the obvious superiority of our method. The proposed algorithm in this study demonstrates both better edge detection performance and improved time performance.

An object-oriented approach to nested data parallelism

NASA Technical Reports Server (NTRS)

Sheffler, Thomas J.; Chatterjee, Siddhartha

1994-01-01

This paper describes an implementation technique for integrating nested data parallelism into an object-oriented language. Data-parallel programming employs sets of data called 'collections' and expresses parallelism as operations performed over the elements of a collection. When the elements of a collection are also collections, then there is the possibility for 'nested data parallelism.' Few current programming languages support nested data parallelism however. In an object-oriented framework, a collection is a single object. Its type defines the parallel operations that may be applied to it. Our goal is to design and build an object-oriented data-parallel programming environment supporting nested data parallelism. Our initial approach is built upon three fundamental additions to C++. We add new parallel base types by implementing them as classes, and add a new parallel collection type called a 'vector' that is implemented as a template. Only one new language feature is introduced: the 'foreach' construct, which is the basis for exploiting elementwise parallelism over collections. The strength of the method lies in the compilation strategy, which translates nested data-parallel C++ into ordinary C++. Extracting the potential parallelism in nested 'foreach' constructs is called 'flattening' nested parallelism. We show how to flatten 'foreach' constructs using a simple program transformation. Our prototype system produces vector code which has been successfully run on workstations, a CM-2, and a CM-5.

A C++ Thread Package for Concurrent and Parallel Programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jie Chen; William Watson

1999-11-01

Recently thread libraries have become a common entity on various operating systems such as Unix, Windows NT and VxWorks. Those thread libraries offer significant performance enhancement by allowing applications to use multiple threads running either concurrently or in parallel on multiprocessors. However, the incompatibilities between native libraries introduces challenges for those who wish to develop portable applications.

A real-time MPEG software decoder using a portable message-passing library

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwong, Man Kam; Tang, P.T. Peter; Lin, Biquan

1995-12-31

We present a real-time MPEG software decoder that uses message-passing libraries such as MPL, p4 and MPI. The parallel MPEG decoder currently runs on the IBM SP system but can be easil ported to other parallel machines. This paper discusses our parallel MPEG decoding algorithm as well as the parallel programming environment under which it uses. Several technical issues are discussed, including balancing of decoding speed, memory limitation, 1/0 capacities, and optimization of MPEG decoding components. This project shows that a real-time portable software MPEG decoder is feasible in a general-purpose parallel machine.

Static analysis of the hull plate using the finite element method

NASA Astrophysics Data System (ADS)

Ion, A.

2015-11-01

This paper aims at presenting the static analysis for two levels of a container ship's construction as follows: the first level is at the girder / hull plate and the second level is conducted at the entire strength hull of the vessel. This article will describe the work for the static analysis of a hull plate. We shall use the software package ANSYS Mechanical 14.5. The program is run on a computer with four Intel Xeon X5260 CPU processors at 3.33 GHz, 32 GB memory installed. In terms of software, the shared memory parallel version of ANSYS refers to running ANSYS across multiple cores on a SMP system. The distributed memory parallel version of ANSYS (Distributed ANSYS) refers to running ANSYS across multiple processors on SMP systems or DMP systems.

Finding Tropical Cyclones on a Cloud Computing Cluster: Using Parallel Virtualization for Large-Scale Climate Simulation Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hasenkamp, Daren; Sim, Alexander; Wehner, Michael

Extensive computing power has been used to tackle issues such as climate changes, fusion energy, and other pressing scientific challenges. These computations produce a tremendous amount of data; however, many of the data analysis programs currently only run a single processor. In this work, we explore the possibility of using the emerging cloud computing platform to parallelize such sequential data analysis tasks. As a proof of concept, we wrap a program for analyzing trends of tropical cyclones in a set of virtual machines (VMs). This approach allows the user to keep their familiar data analysis environment in the VMs, whilemore » we provide the coordination and data transfer services to ensure the necessary input and output are directed to the desired locations. This work extensively exercises the networking capability of the cloud computing systems and has revealed a number of weaknesses in the current cloud system software. In our tests, we are able to scale the parallel data analysis job to a modest number of VMs and achieve a speedup that is comparable to running the same analysis task using MPI. However, compared to MPI based parallelization, the cloud-based approach has a number of advantages. The cloud-based approach is more flexible because the VMs can capture arbitrary software dependencies without requiring the user to rewrite their programs. The cloud-based approach is also more resilient to failure; as long as a single VM is running, it can make progress while as soon as one MPI node fails the whole analysis job fails. In short, this initial work demonstrates that a cloud computing system is a viable platform for distributed scientific data analyses traditionally conducted on dedicated supercomputing systems.« less

MCdevelop - a universal framework for Stochastic Simulations

NASA Astrophysics Data System (ADS)

Slawinska, M.; Jadach, S.

2011-03-01

We present MCdevelop, a universal computer framework for developing and exploiting the wide class of Stochastic Simulations (SS) software. This powerful universal SS software development tool has been derived from a series of scientific projects for precision calculations in high energy physics (HEP), which feature a wide range of functionality in the SS software needed for advanced precision Quantum Field Theory calculations for the past LEP experiments and for the ongoing LHC experiments at CERN, Geneva. MCdevelop is a "spin-off" product of HEP to be exploited in other areas, while it will still serve to develop new SS software for HEP experiments. Typically SS involve independent generation of large sets of random "events", often requiring considerable CPU power. Since SS jobs usually do not share memory it makes them easy to parallelize. The efficient development, testing and running in parallel SS software requires a convenient framework to develop software source code, deploy and monitor batch jobs, merge and analyse results from multiple parallel jobs, even before the production runs are terminated. Throughout the years of development of stochastic simulations for HEP, a sophisticated framework featuring all the above mentioned functionality has been implemented. MCdevelop represents its latest version, written mostly in C++ (GNU compiler gcc). It uses Autotools to build binaries (optionally managed within the KDevelop 3.5.3 Integrated Development Environment (IDE)). It uses the open-source ROOT package for histogramming, graphics and the mechanism of persistency for the C++ objects. MCdevelop helps to run multiple parallel jobs on any computer cluster with NQS-type batch system. Program summaryProgram title:MCdevelop Catalogue identifier: AEHW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 48 136 No. of bytes in distributed program, including test data, etc.: 355 698 Distribution format: tar.gz Programming language: ANSI C++ Computer: Any computer system or cluster with C++ compiler and UNIX-like operating system. Operating system: Most UNIX systems, Linux. The application programs were thoroughly tested under Ubuntu 7.04, 8.04 and CERN Scientific Linux 5. Has the code been vectorised or parallelised?: Tools (scripts) for optional parallelisation on a PC farm are included. RAM: 500 bytes Classification: 11.3 External routines: ROOT package version 5.0 or higher ( http://root.cern.ch/drupal/). Nature of problem: Developing any type of stochastic simulation program for high energy physics and other areas. Solution method: Object Oriented programming in C++ with added persistency mechanism, batch scripts for running on PC farms and Autotools.

Implementing a Parallel Image Edge Detection Algorithm Based on the Otsu-Canny Operator on the Hadoop Platform

PubMed Central

Wang, Min; Tian, Yun

2018-01-01

The Canny operator is widely used to detect edges in images. However, as the size of the image dataset increases, the edge detection performance of the Canny operator decreases and its runtime becomes excessive. To improve the runtime and edge detection performance of the Canny operator, in this paper, we propose a parallel design and implementation for an Otsu-optimized Canny operator using a MapReduce parallel programming model that runs on the Hadoop platform. The Otsu algorithm is used to optimize the Canny operator's dual threshold and improve the edge detection performance, while the MapReduce parallel programming model facilitates parallel processing for the Canny operator to solve the processing speed and communication cost problems that occur when the Canny edge detection algorithm is applied to big data. For the experiments, we constructed datasets of different scales from the Pascal VOC2012 image database. The proposed parallel Otsu-Canny edge detection algorithm performs better than other traditional edge detection algorithms. The parallel approach reduced the running time by approximately 67.2% on a Hadoop cluster architecture consisting of 5 nodes with a dataset of 60,000 images. Overall, our approach system speeds up the system by approximately 3.4 times when processing large-scale datasets, which demonstrates the obvious superiority of our method. The proposed algorithm in this study demonstrates both better edge detection performance and improved time performance. PMID:29861711

A Programming Model Performance Study Using the NAS Parallel Benchmarks

DOE PAGES

Shan, Hongzhang; Blagojević, Filip; Min, Seung-Jai; ...

2010-01-01

Harnessing the power of multicore platforms is challenging due to the additional levels of parallelism present. In this paper we use the NAS Parallel Benchmarks to study three programming models, MPI, OpenMP and PGAS to understand their performance and memory usage characteristics on current multicore architectures. To understand these characteristics we use the Integrated Performance Monitoring tool and other ways to measure communication versus computation time, as well as the fraction of the run time spent in OpenMP. The benchmarks are run on two different Cray XT5 systems and an Infiniband cluster. Our results show that in general the threemore » programming models exhibit very similar performance characteristics. In a few cases, OpenMP is significantly faster because it explicitly avoids communication. For these particular cases, we were able to re-write the UPC versions and achieve equal performance to OpenMP. Using OpenMP was also the most advantageous in terms of memory usage. Also we compare performance differences between the two Cray systems, which have quad-core and hex-core processors. We show that at scale the performance is almost always slower on the hex-core system because of increased contention for network resources.« less

Parallel transformation of K-SVD solar image denoising algorithm

NASA Astrophysics Data System (ADS)

Liang, Youwen; Tian, Yu; Li, Mei

2017-02-01

The images obtained by observing the sun through a large telescope always suffered with noise due to the low SNR. K-SVD denoising algorithm can effectively remove Gauss white noise. Training dictionaries for sparse representations is a time consuming task, due to the large size of the data involved and to the complexity of the training algorithms. In this paper, an OpenMP parallel programming language is proposed to transform the serial algorithm to the parallel version. Data parallelism model is used to transform the algorithm. Not one atom but multiple atoms updated simultaneously is the biggest change. The denoising effect and acceleration performance are tested after completion of the parallel algorithm. Speedup of the program is 13.563 in condition of using 16 cores. This parallel version can fully utilize the multi-core CPU hardware resources, greatly reduce running time and easily to transplant in multi-core platform.

Practical Application of Fundamental Concepts in Exercise Physiology

ERIC Educational Resources Information Center

Ramsbottom R.; Kinch, R. F. T.; Morris, M. G.; Dennis, A. M.

2007-01-01

The collection of primary data in laboratory classes enhances undergraduate practical and critical thinking skills. The present article describes the use of a lecture program, running in parallel with a series of linked practical classes, that emphasizes classical or standard concepts in exercise physiology. The academic and practical program ran…

The instant sequencing task: Toward constraint-checking a complex spacecraft command sequence interactively

NASA Technical Reports Server (NTRS)

Horvath, Joan C.; Alkalaj, Leon J.; Schneider, Karl M.; Amador, Arthur V.; Spitale, Joseph N.

1993-01-01

Robotic spacecraft are controlled by sets of commands called 'sequences.' These sequences must be checked against mission constraints. Making our existing constraint checking program faster would enable new capabilities in our uplink process. Therefore, we are rewriting this program to run on a parallel computer. To do so, we had to determine how to run constraint-checking algorithms in parallel and create a new method of specifying spacecraft models and constraints. This new specification gives us a means of representing flight systems and their predicted response to commands which could be used in a variety of applications throughout the command process, particularly during anomaly or high-activity operations. This commonality could reduce operations cost and risk for future complex missions. Lessons learned in applying some parts of this system to the TOPEX/Poseidon mission will be described.

GRADSPMHD: A parallel MHD code based on the SPH formalism

NASA Astrophysics Data System (ADS)

Vanaverbeke, S.; Keppens, R.; Poedts, S.

2014-03-01

We present GRADSPMHD, a completely Lagrangian parallel magnetohydrodynamics code based on the SPH formalism. The implementation of the equations of SPMHD in the “GRAD-h” formalism assembles known results, including the derivation of the discretized MHD equations from a variational principle, the inclusion of time-dependent artificial viscosity, resistivity and conductivity terms, as well as the inclusion of a mixed hyperbolic/parabolic correction scheme for satisfying the ∇ṡB→ constraint on the magnetic field. The code uses a tree-based formalism for neighbor finding and can optionally use the tree code for computing the self-gravity of the plasma. The structure of the code closely follows the framework of our parallel GRADSPH FORTRAN 90 code which we added previously to the CPC program library. We demonstrate the capabilities of GRADSPMHD by running 1, 2, and 3 dimensional standard benchmark tests and we find good agreement with previous work done by other researchers. The code is also applied to the problem of simulating the magnetorotational instability in 2.5D shearing box tests as well as in global simulations of magnetized accretion disks. We find good agreement with available results on this subject in the literature. Finally, we discuss the performance of the code on a parallel supercomputer with distributed memory architecture. Catalogue identifier: AERP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERP_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 620503 No. of bytes in distributed program, including test data, etc.: 19837671 Distribution format: tar.gz Programming language: FORTRAN 90/MPI. Computer: HPC cluster. Operating system: Unix. Has the code been vectorized or parallelized?: Yes, parallelized using MPI. RAM: ˜30 MB for a Sedov test including 15625 particles on a single CPU. Classification: 12. Nature of problem: Evolution of a plasma in the ideal MHD approximation. Solution method: The equations of magnetohydrodynamics are solved using the SPH method. Running time: The test provided takes approximately 20 min using 4 processors.

A numerical differentiation library exploiting parallel architectures

NASA Astrophysics Data System (ADS)

Voglis, C.; Hadjidoukas, P. E.; Lagaris, I. E.; Papageorgiou, D. G.

2009-08-01

We present a software library for numerically estimating first and second order partial derivatives of a function by finite differencing. Various truncation schemes are offered resulting in corresponding formulas that are accurate to order O(h), O(h), and O(h), h being the differencing step. The derivatives are calculated via forward, backward and central differences. Care has been taken that only feasible points are used in the case where bound constraints are imposed on the variables. The Hessian may be approximated either from function or from gradient values. There are three versions of the software: a sequential version, an OpenMP version for shared memory architectures and an MPI version for distributed systems (clusters). The parallel versions exploit the multiprocessing capability offered by computer clusters, as well as modern multi-core systems and due to the independent character of the derivative computation, the speedup scales almost linearly with the number of available processors/cores. Program summaryProgram title: NDL (Numerical Differentiation Library) Catalogue identifier: AEDG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 73 030 No. of bytes in distributed program, including test data, etc.: 630 876 Distribution format: tar.gz Programming language: ANSI FORTRAN-77, ANSI C, MPI, OPENMP Computer: Distributed systems (clusters), shared memory systems Operating system: Linux, Solaris Has the code been vectorised or parallelized?: Yes RAM: The library uses O(N) internal storage, N being the dimension of the problem Classification: 4.9, 4.14, 6.5 Nature of problem: The numerical estimation of derivatives at several accuracy levels is a common requirement in many computational tasks, such as optimization, solution of nonlinear systems, etc. The parallel implementation that exploits systems with multiple CPUs is very important for large scale and computationally expensive problems. Solution method: Finite differencing is used with carefully chosen step that minimizes the sum of the truncation and round-off errors. The parallel versions employ both OpenMP and MPI libraries. Restrictions: The library uses only double precision arithmetic. Unusual features: The software takes into account bound constraints, in the sense that only feasible points are used to evaluate the derivatives, and given the level of the desired accuracy, the proper formula is automatically employed. Running time: Running time depends on the function's complexity. The test run took 15 ms for the serial distribution, 0.6 s for the OpenMP and 4.2 s for the MPI parallel distribution on 2 processors.

Charon Toolkit for Parallel, Implicit Structured-Grid Computations: Functional Design

NASA Technical Reports Server (NTRS)

VanderWijngaart, Rob F.; Kutler, Paul (Technical Monitor)

1997-01-01

In a previous report the design concepts of Charon were presented. Charon is a toolkit that aids engineers in developing scientific programs for structured-grid applications to be run on MIMD parallel computers. It constitutes an augmentation of the general-purpose MPI-based message-passing layer, and provides the user with a hierarchy of tools for rapid prototyping and validation of parallel programs, and subsequent piecemeal performance tuning. Here we describe the implementation of the domain decomposition tools used for creating data distributions across sets of processors. We also present the hierarchy of parallelization tools that allows smooth translation of legacy code (or a serial design) into a parallel program. Along with the actual tool descriptions, we will present the considerations that led to the particular design choices. Many of these are motivated by the requirement that Charon must be useful within the traditional computational environments of Fortran 77 and C. Only the Fortran 77 syntax will be presented in this report.

Evaluating SPLASH-2 Applications Using MapReduce

NASA Astrophysics Data System (ADS)

Zhu, Shengkai; Xiao, Zhiwei; Chen, Haibo; Chen, Rong; Zhang, Weihua; Zang, Binyu

MapReduce has been prevalent for running data-parallel applications. By hiding other non-functionality parts such as parallelism, fault tolerance and load balance from programmers, MapReduce significantly simplifies the programming of large clusters. Due to the mentioned features of MapReduce above, researchers have also explored the use of MapReduce on other application domains, such as machine learning, textual retrieval and statistical translation, among others.

A distributed version of the NASA Engine Performance Program

NASA Technical Reports Server (NTRS)

Cours, Jeffrey T.; Curlett, Brian P.

1993-01-01

Distributed NEPP, a version of the NASA Engine Performance Program, uses the original NEPP code but executes it in a distributed computer environment. Multiple workstations connected by a network increase the program's speed and, more importantly, the complexity of the cases it can handle in a reasonable time. Distributed NEPP uses the public domain software package, called Parallel Virtual Machine, allowing it to execute on clusters of machines containing many different architectures. It includes the capability to link with other computers, allowing them to process NEPP jobs in parallel. This paper discusses the design issues and granularity considerations that entered into programming Distributed NEPP and presents the results of timing runs.

Using Coarrays to Parallelize Legacy Fortran Applications: Strategy and Case Study

DOE PAGES

Radhakrishnan, Hari; Rouson, Damian W. I.; Morris, Karla; ...

2015-01-01

This paper summarizes a strategy for parallelizing a legacy Fortran 77 program using the object-oriented (OO) and coarray features that entered Fortran in the 2003 and 2008 standards, respectively. OO programming (OOP) facilitates the construction of an extensible suite of model-verification and performance tests that drive the development. Coarray parallel programming facilitates a rapid evolution from a serial application to a parallel application capable of running on multicore processors and many-core accelerators in shared and distributed memory. We delineate 17 code modernization steps used to refactor and parallelize the program and study the resulting performance. Our initial studies were donemore » using the Intel Fortran compiler on a 32-core shared memory server. Scaling behavior was very poor, and profile analysis using TAU showed that the bottleneck in the performance was due to our implementation of a collective, sequential summation procedure. We were able to improve the scalability and achieve nearly linear speedup by replacing the sequential summation with a parallel, binary tree algorithm. We also tested the Cray compiler, which provides its own collective summation procedure. Intel provides no collective reductions. With Cray, the program shows linear speedup even in distributed-memory execution. We anticipate similar results with other compilers once they support the new collective procedures proposed for Fortran 2015.« less

NLSEmagic: Nonlinear Schrödinger equation multi-dimensional Matlab-based GPU-accelerated integrators using compact high-order schemes

NASA Astrophysics Data System (ADS)

Caplan, R. M.

2013-04-01

We present a simple to use, yet powerful code package called NLSEmagic to numerically integrate the nonlinear Schrödinger equation in one, two, and three dimensions. NLSEmagic is a high-order finite-difference code package which utilizes graphic processing unit (GPU) parallel architectures. The codes running on the GPU are many times faster than their serial counterparts, and are much cheaper to run than on standard parallel clusters. The codes are developed with usability and portability in mind, and therefore are written to interface with MATLAB utilizing custom GPU-enabled C codes with the MEX-compiler interface. The packages are freely distributed, including user manuals and set-up files. Catalogue identifier: AEOJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOJ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 124453 No. of bytes in distributed program, including test data, etc.: 4728604 Distribution format: tar.gz Programming language: C, CUDA, MATLAB. Computer: PC, MAC. Operating system: Windows, MacOS, Linux. Has the code been vectorized or parallelized?: Yes. Number of processors used: Single CPU, number of GPU processors dependent on chosen GPU card (max is currently 3072 cores on GeForce GTX 690). Supplementary material: Setup guide, Installation guide. RAM: Highly dependent on dimensionality and grid size. For typical medium-large problem size in three dimensions, 4GB is sufficient. Keywords: Nonlinear Schröodinger Equation, GPU, high-order finite difference, Bose-Einstien condensates. Classification: 4.3, 7.7. Nature of problem: Integrate solutions of the time-dependent one-, two-, and three-dimensional cubic nonlinear Schrödinger equation. Solution method: The integrators utilize a fully-explicit fourth-order Runge-Kutta scheme in time and both second- and fourth-order differencing in space. The integrators are written to run on NVIDIA GPUs and are interfaced with MATLAB including built-in visualization and analysis tools. Restrictions: The main restriction for the GPU integrators is the amount of RAM on the GPU as the code is currently only designed for running on a single GPU. Unusual features: Ability to visualize real-time simulations through the interaction of MATLAB and the compiled GPU integrators. Additional comments: Setup guide and Installation guide provided. Program has a dedicated web site at www.nlsemagic.com. Running time: A three-dimensional run with a grid dimension of 87×87×203 for 3360 time steps (100 non-dimensional time units) takes about one and a half minutes on a GeForce GTX 580 GPU card.

Real-Time MENTAT programming language and architecture

NASA Technical Reports Server (NTRS)

Grimshaw, Andrew S.; Silberman, Ami; Liu, Jane W. S.

1989-01-01

Real-time MENTAT, a programming environment designed to simplify the task of programming real-time applications in distributed and parallel environments, is described. It is based on the same data-driven computation model and object-oriented programming paradigm as MENTAT. It provides an easy-to-use mechanism to exploit parallelism, language constructs for the expression and enforcement of timing constraints, and run-time support for scheduling and exciting real-time programs. The real-time MENTAT programming language is an extended C++. The extensions are added to facilitate automatic detection of data flow and generation of data flow graphs, to express the timing constraints of individual granules of computation, and to provide scheduling directives for the runtime system. A high-level view of the real-time MENTAT system architecture and programming language constructs is provided.

Effects of two neuromuscular training programs on running biomechanics with load carriage: a study protocol for a randomised controlled trial.

PubMed

Liew, Bernard X W; Morris, Susan; Keogh, Justin W L; Appleby, Brendyn; Netto, Kevin

2016-10-22

In recent years, athletes have ventured into ultra-endurance and adventure racing events, which tests their ability to race, navigate, and survive. These events often require race participants to carry some form of load, to bear equipment for navigation and survival purposes. Previous studies have reported specific alterations in biomechanics when running with load which potentially influence running performance and injury risk. We hypothesize that a biomechanically informed neuromuscular training program would optimize running mechanics during load carriage to a greater extent than a generic strength training program. This will be a two group, parallel randomized controlled trial design, with single assessor blinding. Thirty healthy runners will be recruited to participate in a six weeks neuromuscular training program. Participants will be randomized into either a generic training group, or a biomechanically informed training group. Primary outcomes include self-determined running velocity with a 20 % body weight load, jump power, hopping leg stiffness, knee extensor and triceps-surae strength. Secondary outcomes include running kinetics and kinematics. Assessments will occur at baseline and post-training. To our knowledge, no training programs are available that specifically targets a runner's ability to carry load while running. This will provide sport scientists and coaches with a foundation to base their exercise prescription on. ANZCTR ( ACTRN12616000023459 ) (14 Jan 2016).

Parallel implementation of an adaptive and parameter-free N-body integrator

NASA Astrophysics Data System (ADS)

Pruett, C. David; Ingham, William H.; Herman, Ralph D.

2011-05-01

Previously, Pruett et al. (2003) [3] described an N-body integrator of arbitrarily high order M with an asymptotic operation count of O(MN). The algorithm's structure lends itself readily to data parallelization, which we document and demonstrate here in the integration of point-mass systems subject to Newtonian gravitation. High order is shown to benefit parallel efficiency. The resulting N-body integrator is robust, parameter-free, highly accurate, and adaptive in both time-step and order. Moreover, it exhibits linear speedup on distributed parallel processors, provided that each processor is assigned at least a handful of bodies. Program summaryProgram title: PNB.f90 Catalogue identifier: AEIK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3052 No. of bytes in distributed program, including test data, etc.: 68 600 Distribution format: tar.gz Programming language: Fortran 90 and OpenMPI Computer: All shared or distributed memory parallel processors Operating system: Unix/Linux Has the code been vectorized or parallelized?: The code has been parallelized but has not been explicitly vectorized. RAM: Dependent upon N Classification: 4.3, 4.12, 6.5 Nature of problem: High accuracy numerical evaluation of trajectories of N point masses each subject to Newtonian gravitation. Solution method: Parallel and adaptive extrapolation in time via power series of arbitrary degree. Running time: 5.1 s for the demo program supplied with the package.

Parallel Computation of the Regional Ocean Modeling System (ROMS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, P; Song, Y T; Chao, Y

2005-04-05

The Regional Ocean Modeling System (ROMS) is a regional ocean general circulation modeling system solving the free surface, hydrostatic, primitive equations over varying topography. It is free software distributed world-wide for studying both complex coastal ocean problems and the basin-to-global scale ocean circulation. The original ROMS code could only be run on shared-memory systems. With the increasing need to simulate larger model domains with finer resolutions and on a variety of computer platforms, there is a need in the ocean-modeling community to have a ROMS code that can be run on any parallel computer ranging from 10 to hundreds ofmore » processors. Recently, we have explored parallelization for ROMS using the MPI programming model. In this paper, an efficient parallelization strategy for such a large-scale scientific software package, based on an existing shared-memory computing model, is presented. In addition, scientific applications and data-performance issues on a couple of SGI systems, including Columbia, the world's third-fastest supercomputer, are discussed.« less

On program restructuring, scheduling, and communication for parallel processor systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polychronopoulos, Constantine D.

1986-08-01

This dissertation discusses several software and hardware aspects of program execution on large-scale, high-performance parallel processor systems. The issues covered are program restructuring, partitioning, scheduling and interprocessor communication, synchronization, and hardware design issues of specialized units. All this work was performed focusing on a single goal: to maximize program speedup, or equivalently, to minimize parallel execution time. Parafrase, a Fortran restructuring compiler was used to transform programs in a parallel form and conduct experiments. Two new program restructuring techniques are presented, loop coalescing and subscript blocking. Compile-time and run-time scheduling schemes are covered extensively. Depending on the program construct, thesemore » algorithms generate optimal or near-optimal schedules. For the case of arbitrarily nested hybrid loops, two optimal scheduling algorithms for dynamic and static scheduling are presented. Simulation results are given for a new dynamic scheduling algorithm. The performance of this algorithm is compared to that of self-scheduling. Techniques for program partitioning and minimization of interprocessor communication for idealized program models and for real Fortran programs are also discussed. The close relationship between scheduling, interprocessor communication, and synchronization becomes apparent at several points in this work. Finally, the impact of various types of overhead on program speedup and experimental results are presented.« less

Non-volatile memory for checkpoint storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blumrich, Matthias A.; Chen, Dong; Cipolla, Thomas M.

A system, method and computer program product for supporting system initiated checkpoints in high performance parallel computing systems and storing of checkpoint data to a non-volatile memory storage device. The system and method generates selective control signals to perform checkpointing of system related data in presence of messaging activity associated with a user application running at the node. The checkpointing is initiated by the system such that checkpoint data of a plurality of network nodes may be obtained even in the presence of user applications running on highly parallel computers that include ongoing user messaging activity. In one embodiment, themore » non-volatile memory is a pluggable flash memory card.« less

High-throughput sequence alignment using Graphics Processing Units

PubMed Central

Schatz, Michael C; Trapnell, Cole; Delcher, Arthur L; Varshney, Amitabh

2007-01-01

Background The recent availability of new, less expensive high-throughput DNA sequencing technologies has yielded a dramatic increase in the volume of sequence data that must be analyzed. These data are being generated for several purposes, including genotyping, genome resequencing, metagenomics, and de novo genome assembly projects. Sequence alignment programs such as MUMmer have proven essential for analysis of these data, but researchers will need ever faster, high-throughput alignment tools running on inexpensive hardware to keep up with new sequence technologies. Results This paper describes MUMmerGPU, an open-source high-throughput parallel pairwise local sequence alignment program that runs on commodity Graphics Processing Units (GPUs) in common workstations. MUMmerGPU uses the new Compute Unified Device Architecture (CUDA) from nVidia to align multiple query sequences against a single reference sequence stored as a suffix tree. By processing the queries in parallel on the highly parallel graphics card, MUMmerGPU achieves more than a 10-fold speedup over a serial CPU version of the sequence alignment kernel, and outperforms the exact alignment component of MUMmer on a high end CPU by 3.5-fold in total application time when aligning reads from recent sequencing projects using Solexa/Illumina, 454, and Sanger sequencing technologies. Conclusion MUMmerGPU is a low cost, ultra-fast sequence alignment program designed to handle the increasing volume of data produced by new, high-throughput sequencing technologies. MUMmerGPU demonstrates that even memory-intensive applications can run significantly faster on the relatively low-cost GPU than on the CPU. PMID:18070356

Instrumentation, performance visualization, and debugging tools for multiprocessors

NASA Technical Reports Server (NTRS)

Yan, Jerry C.; Fineman, Charles E.; Hontalas, Philip J.

1991-01-01

The need for computing power has forced a migration from serial computation on a single processor to parallel processing on multiprocessor architectures. However, without effective means to monitor (and visualize) program execution, debugging, and tuning parallel programs becomes intractably difficult as program complexity increases with the number of processors. Research on performance evaluation tools for multiprocessors is being carried out at ARC. Besides investigating new techniques for instrumenting, monitoring, and presenting the state of parallel program execution in a coherent and user-friendly manner, prototypes of software tools are being incorporated into the run-time environments of various hardware testbeds to evaluate their impact on user productivity. Our current tool set, the Ames Instrumentation Systems (AIMS), incorporates features from various software systems developed in academia and industry. The execution of FORTRAN programs on the Intel iPSC/860 can be automatically instrumented and monitored. Performance data collected in this manner can be displayed graphically on workstations supporting X-Windows. We have successfully compared various parallel algorithms for computational fluid dynamics (CFD) applications in collaboration with scientists from the Numerical Aerodynamic Simulation Systems Division. By performing these comparisons, we show that performance monitors and debuggers such as AIMS are practical and can illuminate the complex dynamics that occur within parallel programs.

Parallel Signal Processing and System Simulation using aCe

NASA Technical Reports Server (NTRS)

Dorband, John E.; Aburdene, Maurice F.

2003-01-01

Recently, networked and cluster computation have become very popular for both signal processing and system simulation. A new language is ideally suited for parallel signal processing applications and system simulation since it allows the programmer to explicitly express the computations that can be performed concurrently. In addition, the new C based parallel language (ace C) for architecture-adaptive programming allows programmers to implement algorithms and system simulation applications on parallel architectures by providing them with the assurance that future parallel architectures will be able to run their applications with a minimum of modification. In this paper, we will focus on some fundamental features of ace C and present a signal processing application (FFT).

Self-Scheduling Parallel Methods for Multiple Serial Codes with Application to WOPWOP

NASA Technical Reports Server (NTRS)

Long, Lyle N.; Brentner, Kenneth S.

2000-01-01

This paper presents a scheme for efficiently running a large number of serial jobs on parallel computers. Two examples are given of computer programs that run relatively quickly, but often they must be run numerous times to obtain all the results needed. It is very common in science and engineering to have codes that are not massive computing challenges in themselves, but due to the number of instances that must be run, they do become large-scale computing problems. The two examples given here represent common problems in aerospace engineering: aerodynamic panel methods and aeroacoustic integral methods. The first example simply solves many systems of linear equations. This is representative of an aerodynamic panel code where someone would like to solve for numerous angles of attack. The complete code for this first example is included in the appendix so that it can be readily used by others as a template. The second example is an aeroacoustics code (WOPWOP) that solves the Ffowcs Williams Hawkings equation to predict the far-field sound due to rotating blades. In this example, one quite often needs to compute the sound at numerous observer locations, hence parallelization is utilized to automate the noise computation for a large number of observers.

MPI_XSTAR: MPI-based parallelization of XSTAR program

NASA Astrophysics Data System (ADS)

Danehkar, A.

2017-12-01

MPI_XSTAR parallelizes execution of multiple XSTAR runs using Message Passing Interface (MPI). XSTAR (ascl:9910.008), part of the HEASARC's HEAsoft (ascl:1408.004) package, calculates the physical conditions and emission spectra of ionized gases. MPI_XSTAR invokes XSTINITABLE from HEASoft to generate a job list of XSTAR commands for given physical parameters. The job list is used to make directories in ascending order, where each individual XSTAR is spawned on each processor and outputs are saved. HEASoft's XSTAR2TABLE program is invoked upon the contents of each directory in order to produce table model FITS files for spectroscopy analysis tools.

A portable MPI-based parallel vector template library

NASA Technical Reports Server (NTRS)

Sheffler, Thomas J.

1995-01-01

This paper discusses the design and implementation of a polymorphic collection library for distributed address-space parallel computers. The library provides a data-parallel programming model for C++ by providing three main components: a single generic collection class, generic algorithms over collections, and generic algebraic combining functions. Collection elements are the fourth component of a program written using the library and may be either of the built-in types of C or of user-defined types. Many ideas are borrowed from the Standard Template Library (STL) of C++, although a restricted programming model is proposed because of the distributed address-space memory model assumed. Whereas the STL provides standard collections and implementations of algorithms for uniprocessors, this paper advocates standardizing interfaces that may be customized for different parallel computers. Just as the STL attempts to increase programmer productivity through code reuse, a similar standard for parallel computers could provide programmers with a standard set of algorithms portable across many different architectures. The efficacy of this approach is verified by examining performance data collected from an initial implementation of the library running on an IBM SP-2 and an Intel Paragon.

A Portable MPI-Based Parallel Vector Template Library

NASA Technical Reports Server (NTRS)

Sheffler, Thomas J.

1995-01-01

This paper discusses the design and implementation of a polymorphic collection library for distributed address-space parallel computers. The library provides a data-parallel programming model for C + + by providing three main components: a single generic collection class, generic algorithms over collections, and generic algebraic combining functions. Collection elements are the fourth component of a program written using the library and may be either of the built-in types of c or of user-defined types. Many ideas are borrowed from the Standard Template Library (STL) of C++, although a restricted programming model is proposed because of the distributed address-space memory model assumed. Whereas the STL provides standard collections and implementations of algorithms for uniprocessors, this paper advocates standardizing interfaces that may be customized for different parallel computers. Just as the STL attempts to increase programmer productivity through code reuse, a similar standard for parallel computers could provide programmers with a standard set of algorithms portable across many different architectures. The efficacy of this approach is verified by examining performance data collected from an initial implementation of the library running on an IBM SP-2 and an Intel Paragon.

Parallel computation and the basis system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, G.R.

1993-05-01

A software package has been written that can facilitate efforts to develop powerful, flexible, and easy-to use programs that can run in single-processor, massively parallel, and distributed computing environments. Particular attention has been given to the difficulties posed by a program consisting of many science packages that represent subsystems of a complicated, coupled system. Methods have been found to maintain independence of the packages by hiding data structures without increasing the communications costs in a parallel computing environment. Concepts developed in this work are demonstrated by a prototype program that uses library routines from two existing software systems, Basis andmore » Parallel Virtual Machine (PVM). Most of the details of these libraries have been encapsulated in routines and macros that could be rewritten for alternative libraries that possess certain minimum capabilities. The prototype software uses a flexible master-and-slaves paradigm for parallel computation and supports domain decomposition with message passing for partitioning work among slaves. Facilities are provided for accessing variables that are distributed among the memories of slaves assigned to subdomains. The software is named PROTOPAR.« less

Block-Parallel Data Analysis with DIY2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morozov, Dmitriy; Peterka, Tom

DIY2 is a programming model and runtime for block-parallel analytics on distributed-memory machines. Its main abstraction is block-structured data parallelism: data are decomposed into blocks; blocks are assigned to processing elements (processes or threads); computation is described as iterations over these blocks, and communication between blocks is defined by reusable patterns. By expressing computation in this general form, the DIY2 runtime is free to optimize the movement of blocks between slow and fast memories (disk and flash vs. DRAM) and to concurrently execute blocks residing in memory with multiple threads. This enables the same program to execute in-core, out-of-core, serial,more » parallel, single-threaded, multithreaded, or combinations thereof. This paper describes the implementation of the main features of the DIY2 programming model and optimizations to improve performance. DIY2 is evaluated on benchmark test cases to establish baseline performance for several common patterns and on larger complete analysis codes running on large-scale HPC machines.« less

ProperCAD: A portable object-oriented parallel environment for VLSI CAD

NASA Technical Reports Server (NTRS)

Ramkumar, Balkrishna; Banerjee, Prithviraj

1993-01-01

Most parallel algorithms for VLSI CAD proposed to date have one important drawback: they work efficiently only on machines that they were designed for. As a result, algorithms designed to date are dependent on the architecture for which they are developed and do not port easily to other parallel architectures. A new project under way to address this problem is described. A Portable object-oriented parallel environment for CAD algorithms (ProperCAD) is being developed. The objectives of this research are (1) to develop new parallel algorithms that run in a portable object-oriented environment (CAD algorithms using a general purpose platform for portable parallel programming called CARM is being developed and a C++ environment that is truly object-oriented and specialized for CAD applications is also being developed); and (2) to design the parallel algorithms around a good sequential algorithm with a well-defined parallel-sequential interface (permitting the parallel algorithm to benefit from future developments in sequential algorithms). One CAD application that has been implemented as part of the ProperCAD project, flat VLSI circuit extraction, is described. The algorithm, its implementation, and its performance on a range of parallel machines are discussed in detail. It currently runs on an Encore Multimax, a Sequent Symmetry, Intel iPSC/2 and i860 hypercubes, a NCUBE 2 hypercube, and a network of Sun Sparc workstations. Performance data for other applications that were developed are provided: namely test pattern generation for sequential circuits, parallel logic synthesis, and standard cell placement.

SCELib2: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach

NASA Astrophysics Data System (ADS)

Sanna, N.; Morelli, G.

2004-09-01

In this paper we present the new version of the SCELib program (CPC Catalogue identifier ADMG) a full numerical implementation of the Single Center Expansion (SCE) method. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. This new revision of the program has been optimized to run in serial as well as in parallel execution mode, to support a larger set of molecular symmetries and to permit the restart of long-lasting calculations. To measure the performance of this new release, a comparative study has been carried out on the most powerful computing architectures in serial and parallel runs. The results of the calculations reported in this paper refer to real cases medium to large molecular systems and they are reported in full details to benchmark at best the parallel architectures the new SCELib code will run on. Program summaryTitle of program: SCELib2 Catalogue identifier: ADGU Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADGU Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Reference to previous versions: Comput. Phys. Commun. 128 (2) (2000) 139 (CPC catalogue identifier: ADMG) Does the new version supersede the original program?: Yes Computer for which the program is designed and others on which it has been tested: HP ES45 and rx2600, SUN ES4500, IBM SP and any single CPU workstation based on Alpha, SPARC, POWER, Itanium2 and X86 processors Installations: CASPUR, local Operating systems under which the program has been tested: HP Tru64 V5.X, SUNOS V5.8, IBM AIX V5.X, Linux RedHat V8.0 Programming language used: C Memory required to execute with typical data: 10 Mwords. Up to 2000 Mwords depending on the molecular system and runtime parameters No. of bits in a word: 64 No. of processors used: 1 to 32 Has the code been vectorized or parallelized?: Yes No. of bytes in distributed program, including test data, etc.: 3 798 507 No. of lines in distributed program, including test data, etc.: 187 226 Distribution format: tar.gz Nature of physical problem: In this set of codes an efficient procedure is implemented to describe the wavefunction and related molecular properties of a polyatomic molecular system within the Single Center of Expansion (SCE) approximation. The resulting SCE wavefunction, electron density, electrostatic and exchange/correlation potentials can then be used via a proper Application Programming Interface (API) to describe the target molecular system which can be employed in electron-molecule scattering calculations. The molecular properties expanded over a single center turn out to also be of more general application and some possible uses in quantum chemistry, biomodelling and drug design are also outlined. Method of solution: The polycentre Hartee-Fock solution for a molecule of arbitrary geometry, based on linear combination of Gaussian-Type Orbital (GTO), is expanded over a single center, typically the Center Of Mass (C.O.M.), by means of a Gauss-Legendre/Chebyschev quadrature over the θ, φ angular coordinates. The resulting SCE numerical wavefunction is then used to calculate the one-particle electron density, the electrostatic potential and two different models for the correlation/polarization potentials induced by the impinging electron, which have the correct asymptotic behaviour for the leading dipole molecular polarizabilities. Restrictions on the complexity of the problem: Depending on the molecular system under study and on the operating conditions the program may or may not fit into available RAM memory. In this case a feature of the program is to memory map a disk file in order to efficiently access the memory data through a disk device. Typical running time: The execution time strongly depends on the molecular target description and on the hardware/OS chosen, it is directly proportional to the ( r, θ, φ) grid size and to the number of angular basis functions used. Thus, from the program printout of the main arrays memory occupancy, the user can approximately derive the expected computer time needed for a given calculation executed in serial mode. For parallel executions the overall efficiency must be further taken into account, and this depends on the no. of processors used as well as on the parallel architecture chosen, so a simple general law is at present not determinable. Unusual features of the program: The code has been engineered to use dynamical, runtime determined, global parameters with the aim to have all the data fitted in the RAM memory. Some unusual circumstances, e.g., when using large values of those parameters, may cause the program to run with unexpected performance reductions due to runtime bottlenecks like those caused by memory swap operations which strongly depend on the hardware used. In such cases, a parallel execution of the code is generally sufficient to fix the problem since the data size is partitioned over the available processors. When a suitable parallel system is not available for execution, a mechanism of memory mapped file can be used; with this option on, all the available memory will be used as a buffer for a disk file which contains the whole data set, thus having a better throughput with respect to the traditional swapping/paging of the Unix OS.

Exploiting Symmetry on Parallel Architectures.

NASA Astrophysics Data System (ADS)

Stiller, Lewis Benjamin

1995-01-01

This thesis describes techniques for the design of parallel programs that solve well-structured problems with inherent symmetry. Part I demonstrates the reduction of such problems to generalized matrix multiplication by a group-equivariant matrix. Fast techniques for this multiplication are described, including factorization, orbit decomposition, and Fourier transforms over finite groups. Our algorithms entail interaction between two symmetry groups: one arising at the software level from the problem's symmetry and the other arising at the hardware level from the processors' communication network. Part II illustrates the applicability of our symmetry -exploitation techniques by presenting a series of case studies of the design and implementation of parallel programs. First, a parallel program that solves chess endgames by factorization of an associated dihedral group-equivariant matrix is described. This code runs faster than previous serial programs, and discovered it a number of results. Second, parallel algorithms for Fourier transforms for finite groups are developed, and preliminary parallel implementations for group transforms of dihedral and of symmetric groups are described. Applications in learning, vision, pattern recognition, and statistics are proposed. Third, parallel implementations solving several computational science problems are described, including the direct n-body problem, convolutions arising from molecular biology, and some communication primitives such as broadcast and reduce. Some of our implementations ran orders of magnitude faster than previous techniques, and were used in the investigation of various physical phenomena.

GASPRNG: GPU accelerated scalable parallel random number generator library

NASA Astrophysics Data System (ADS)

Gao, Shuang; Peterson, Gregory D.

2013-04-01

Graphics processors represent a promising technology for accelerating computational science applications. Many computational science applications require fast and scalable random number generation with good statistical properties, so they use the Scalable Parallel Random Number Generators library (SPRNG). We present the GPU Accelerated SPRNG library (GASPRNG) to accelerate SPRNG in GPU-based high performance computing systems. GASPRNG includes code for a host CPU and CUDA code for execution on NVIDIA graphics processing units (GPUs) along with a programming interface to support various usage models for pseudorandom numbers and computational science applications executing on the CPU, GPU, or both. This paper describes the implementation approach used to produce high performance and also describes how to use the programming interface. The programming interface allows a user to be able to use GASPRNG the same way as SPRNG on traditional serial or parallel computers as well as to develop tightly coupled programs executing primarily on the GPU. We also describe how to install GASPRNG and use it. To help illustrate linking with GASPRNG, various demonstration codes are included for the different usage models. GASPRNG on a single GPU shows up to 280x speedup over SPRNG on a single CPU core and is able to scale for larger systems in the same manner as SPRNG. Because GASPRNG generates identical streams of pseudorandom numbers as SPRNG, users can be confident about the quality of GASPRNG for scalable computational science applications. Catalogue identifier: AEOI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOI_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: UTK license. No. of lines in distributed program, including test data, etc.: 167900 No. of bytes in distributed program, including test data, etc.: 1422058 Distribution format: tar.gz Programming language: C and CUDA. Computer: Any PC or workstation with NVIDIA GPU (Tested on Fermi GTX480, Tesla C1060, Tesla M2070). Operating system: Linux with CUDA version 4.0 or later. Should also run on MacOS, Windows, or UNIX. Has the code been vectorized or parallelized?: Yes. Parallelized using MPI directives. RAM: 512 MB˜ 732 MB (main memory on host CPU, depending on the data type of random numbers.) / 512 MB (GPU global memory) Classification: 4.13, 6.5. Nature of problem: Many computational science applications are able to consume large numbers of random numbers. For example, Monte Carlo simulations are able to consume limitless random numbers for the computation as long as resources for the computing are supported. Moreover, parallel computational science applications require independent streams of random numbers to attain statistically significant results. The SPRNG library provides this capability, but at a significant computational cost. The GASPRNG library presented here accelerates the generators of independent streams of random numbers using graphical processing units (GPUs). Solution method: Multiple copies of random number generators in GPUs allow a computational science application to consume large numbers of random numbers from independent, parallel streams. GASPRNG is a random number generators library to allow a computational science application to employ multiple copies of random number generators to boost performance. Users can interface GASPRNG with software code executing on microprocessors and/or GPUs. Running time: The tests provided take a few minutes to run.

PREMER: a Tool to Infer Biological Networks.

PubMed

Villaverde, Alejandro F; Becker, Kolja; Banga, Julio R

2017-10-04

Inferring the structure of unknown cellular networks is a main challenge in computational biology. Data-driven approaches based on information theory can determine the existence of interactions among network nodes automatically. However, the elucidation of certain features - such as distinguishing between direct and indirect interactions or determining the direction of a causal link - requires estimating information-theoretic quantities in a multidimensional space. This can be a computationally demanding task, which acts as a bottleneck for the application of elaborate algorithms to large-scale network inference problems. The computational cost of such calculations can be alleviated by the use of compiled programs and parallelization. To this end we have developed PREMER (Parallel Reverse Engineering with Mutual information & Entropy Reduction), a software toolbox that can run in parallel and sequential environments. It uses information theoretic criteria to recover network topology and determine the strength and causality of interactions, and allows incorporating prior knowledge, imputing missing data, and correcting outliers. PREMER is a free, open source software tool that does not require any commercial software. Its core algorithms are programmed in FORTRAN 90 and implement OpenMP directives. It has user interfaces in Python and MATLAB/Octave, and runs on Windows, Linux and OSX (https://sites.google.com/site/premertoolbox/).

Parallelization and automatic data distribution for nuclear reactor simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liebrock, L.M.

1997-07-01

Detailed attempts at realistic nuclear reactor simulations currently take many times real time to execute on high performance workstations. Even the fastest sequential machine can not run these simulations fast enough to ensure that the best corrective measure is used during a nuclear accident to prevent a minor malfunction from becoming a major catastrophe. Since sequential computers have nearly reached the speed of light barrier, these simulations will have to be run in parallel to make significant improvements in speed. In physical reactor plants, parallelism abounds. Fluids flow, controls change, and reactions occur in parallel with only adjacent components directlymore » affecting each other. These do not occur in the sequentialized manner, with global instantaneous effects, that is often used in simulators. Development of parallel algorithms that more closely approximate the real-world operation of a reactor may, in addition to speeding up the simulations, actually improve the accuracy and reliability of the predictions generated. Three types of parallel architecture (shared memory machines, distributed memory multicomputers, and distributed networks) are briefly reviewed as targets for parallelization of nuclear reactor simulation. Various parallelization models (loop-based model, shared memory model, functional model, data parallel model, and a combined functional and data parallel model) are discussed along with their advantages and disadvantages for nuclear reactor simulation. A variety of tools are introduced for each of the models. Emphasis is placed on the data parallel model as the primary focus for two-phase flow simulation. Tools to support data parallel programming for multiple component applications and special parallelization considerations are also discussed.« less

Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

NASA Technical Reports Server (NTRS)

Lee, A. Y.

1967-01-01

Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

Parallel line analysis: multifunctional software for the biomedical sciences

NASA Technical Reports Server (NTRS)

Swank, P. R.; Lewis, M. L.; Damron, K. L.; Morrison, D. R.

1990-01-01

An easy to use, interactive FORTRAN program for analyzing the results of parallel line assays is described. The program is menu driven and consists of five major components: data entry, data editing, manual analysis, manual plotting, and automatic analysis and plotting. Data can be entered from the terminal or from previously created data files. The data editing portion of the program is used to inspect and modify data and to statistically identify outliers. The manual analysis component is used to test the assumptions necessary for parallel line assays using analysis of covariance techniques and to determine potency ratios with confidence limits. The manual plotting component provides a graphic display of the data on the terminal screen or on a standard line printer. The automatic portion runs through multiple analyses without operator input. Data may be saved in a special file to expedite input at a future time.

Discrete sensitivity derivatives of the Navier-Stokes equations with a parallel Krylov solver

NASA Technical Reports Server (NTRS)

Ajmani, Kumud; Taylor, Arthur C., III

1994-01-01

This paper solves an 'incremental' form of the sensitivity equations derived by differentiating the discretized thin-layer Navier Stokes equations with respect to certain design variables of interest. The equations are solved with a parallel, preconditioned Generalized Minimal RESidual (GMRES) solver on a distributed-memory architecture. The 'serial' sensitivity analysis code is parallelized by using the Single Program Multiple Data (SPMD) programming model, domain decomposition techniques, and message-passing tools. Sensitivity derivatives are computed for low and high Reynolds number flows over a NACA 1406 airfoil on a 32-processor Intel Hypercube, and found to be identical to those computed on a single-processor Cray Y-MP. It is estimated that the parallel sensitivity analysis code has to be run on 40-50 processors of the Intel Hypercube in order to match the single-processor processing time of a Cray Y-MP.

User's and test case manual for FEMATS

NASA Technical Reports Server (NTRS)

Chatterjee, Arindam; Volakis, John; Nurnberger, Mike; Natzke, John

1995-01-01

The FEMATS program incorporates first-order edge-based finite elements and vector absorbing boundary conditions into the scattered field formulation for computation of the scattering from three-dimensional geometries. The code has been validated extensively for a large class of geometries containing inhomogeneities and satisfying transition conditions. For geometries that are too large for the workstation environment, the FEMATS code has been optimized to run on various supercomputers. Currently, FEMATS has been configured to run on the HP 9000 workstation, vectorized for the Cray Y-MP, and parallelized to run on the Kendall Square Research (KSR) architecture and the Intel Paragon.

PCLIPS: Parallel CLIPS

NASA Technical Reports Server (NTRS)

Hall, Lawrence O.; Bennett, Bonnie H.; Tello, Ivan

1994-01-01

A parallel version of CLIPS 5.1 has been developed to run on Intel Hypercubes. The user interface is the same as that for CLIPS with some added commands to allow for parallel calls. A complete version of CLIPS runs on each node of the hypercube. The system has been instrumented to display the time spent in the match, recognize, and act cycles on each node. Only rule-level parallelism is supported. Parallel commands enable the assertion and retraction of facts to/from remote nodes working memory. Parallel CLIPS was used to implement a knowledge-based command, control, communications, and intelligence (C(sup 3)I) system to demonstrate the fusion of high-level, disparate sources. We discuss the nature of the information fusion problem, our approach, and implementation. Parallel CLIPS has also be used to run several benchmark parallel knowledge bases such as one to set up a cafeteria. Results show from running Parallel CLIPS with parallel knowledge base partitions indicate that significant speed increases, including superlinear in some cases, are possible.

Methods for operating parallel computing systems employing sequenced communications

DOEpatents

Benner, R.E.; Gustafson, J.L.; Montry, G.R.

1999-08-10

A parallel computing system and method are disclosed having improved performance where a program is concurrently run on a plurality of nodes for reducing total processing time, each node having a processor, a memory, and a predetermined number of communication channels connected to the node and independently connected directly to other nodes. The present invention improves performance of the parallel computing system by providing a system which can provide efficient communication between the processors and between the system and input and output devices. A method is also disclosed which can locate defective nodes with the computing system. 15 figs.

Methods for operating parallel computing systems employing sequenced communications

DOEpatents

Benner, Robert E.; Gustafson, John L.; Montry, Gary R.

1999-01-01

A parallel computing system and method having improved performance where a program is concurrently run on a plurality of nodes for reducing total processing time, each node having a processor, a memory, and a predetermined number of communication channels connected to the node and independently connected directly to other nodes. The present invention improves performance of performance of the parallel computing system by providing a system which can provide efficient communication between the processors and between the system and input and output devices. A method is also disclosed which can locate defective nodes with the computing system.

Parallel Gaussian elimination of a block tridiagonal matrix using multiple microcomputers

NASA Technical Reports Server (NTRS)

Blech, Richard A.

1989-01-01

The solution of a block tridiagonal matrix using parallel processing is demonstrated. The multiprocessor system on which results were obtained and the software environment used to program that system are described. Theoretical partitioning and resource allocation for the Gaussian elimination method used to solve the matrix are discussed. The results obtained from running 1, 2 and 3 processor versions of the block tridiagonal solver are presented. The PASCAL source code for these solvers is given in the appendix, and may be transportable to other shared memory parallel processors provided that the synchronization outlines are reproduced on the target system.

Merlin - Massively parallel heterogeneous computing

NASA Technical Reports Server (NTRS)

Wittie, Larry; Maples, Creve

1989-01-01

Hardware and software for Merlin, a new kind of massively parallel computing system, are described. Eight computers are linked as a 300-MIPS prototype to develop system software for a larger Merlin network with 16 to 64 nodes, totaling 600 to 3000 MIPS. These working prototypes help refine a mapped reflective memory technique that offers a new, very general way of linking many types of computer to form supercomputers. Processors share data selectively and rapidly on a word-by-word basis. Fast firmware virtual circuits are reconfigured to match topological needs of individual application programs. Merlin's low-latency memory-sharing interfaces solve many problems in the design of high-performance computing systems. The Merlin prototypes are intended to run parallel programs for scientific applications and to determine hardware and software needs for a future Teraflops Merlin network.

A Comparison of Three Programming Models for Adaptive Applications

NASA Technical Reports Server (NTRS)

Shan, Hong-Zhang; Singh, Jaswinder Pal; Oliker, Leonid; Biswa, Rupak; Kwak, Dochan (Technical Monitor)

2000-01-01

We study the performance and programming effort for two major classes of adaptive applications under three leading parallel programming models. We find that all three models can achieve scalable performance on the state-of-the-art multiprocessor machines. The basic parallel algorithms needed for different programming models to deliver their best performance are similar, but the implementations differ greatly, far beyond the fact of using explicit messages versus implicit loads/stores. Compared with MPI and SHMEM, CC-SAS (cache-coherent shared address space) provides substantial ease of programming at the conceptual and program orchestration level, which often leads to the performance gain. However it may also suffer from the poor spatial locality of physically distributed shared data on large number of processors. Our CC-SAS implementation of the PARMETIS partitioner itself runs faster than in the other two programming models, and generates more balanced result for our application.

Roofline model toolkit: A practical tool for architectural and program analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lo, Yu Jung; Williams, Samuel; Van Straalen, Brian

We present preliminary results of the Roofline Toolkit for multicore, many core, and accelerated architectures. This paper focuses on the processor architecture characterization engine, a collection of portable instrumented micro benchmarks implemented with Message Passing Interface (MPI), and OpenMP used to express thread-level parallelism. These benchmarks are specialized to quantify the behavior of different architectural features. Compared to previous work on performance characterization, these microbenchmarks focus on capturing the performance of each level of the memory hierarchy, along with thread-level parallelism, instruction-level parallelism and explicit SIMD parallelism, measured in the context of the compilers and run-time environments. We also measuremore » sustained PCIe throughput with four GPU memory managed mechanisms. By combining results from the architecture characterization with the Roofline model based solely on architectural specifications, this work offers insights for performance prediction of current and future architectures and their software systems. To that end, we instrument three applications and plot their resultant performance on the corresponding Roofline model when run on a Blue Gene/Q architecture.« less

Thread concept for automatic task parallelization in image analysis

NASA Astrophysics Data System (ADS)

Lueckenhaus, Maximilian; Eckstein, Wolfgang

1998-09-01

Parallel processing of image analysis tasks is an essential method to speed up image processing and helps to exploit the full capacity of distributed systems. However, writing parallel code is a difficult and time-consuming process and often leads to an architecture-dependent program that has to be re-implemented when changing the hardware. Therefore it is highly desirable to do the parallelization automatically. For this we have developed a special kind of thread concept for image analysis tasks. Threads derivated from one subtask may share objects and run in the same context but may process different threads of execution and work on different data in parallel. In this paper we describe the basics of our thread concept and show how it can be used as basis of an automatic task parallelization to speed up image processing. We further illustrate the design and implementation of an agent-based system that uses image analysis threads for generating and processing parallel programs by taking into account the available hardware. The tests made with our system prototype show that the thread concept combined with the agent paradigm is suitable to speed up image processing by an automatic parallelization of image analysis tasks.

Parallel processing for scientific computations

NASA Technical Reports Server (NTRS)

Alkhatib, Hasan S.

1991-01-01

The main contribution of the effort in the last two years is the introduction of the MOPPS system. After doing extensive literature search, we introduced the system which is described next. MOPPS employs a new solution to the problem of managing programs which solve scientific and engineering applications on a distributed processing environment. Autonomous computers cooperate efficiently in solving large scientific problems with this solution. MOPPS has the advantage of not assuming the presence of any particular network topology or configuration, computer architecture, or operating system. It imposes little overhead on network and processor resources while efficiently managing programs concurrently. The core of MOPPS is an intelligent program manager that builds a knowledge base of the execution performance of the parallel programs it is managing under various conditions. The manager applies this knowledge to improve the performance of future runs. The program manager learns from experience.

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.

PubMed

Zhang, Xiaohua; Wong, Sergio E; Lightstone, Felice C

2013-04-30

A mixed parallel scheme that combines message passing interface (MPI) and multithreading was implemented in the AutoDock Vina molecular docking program. The resulting program, named VinaLC, was tested on the petascale high performance computing (HPC) machines at Lawrence Livermore National Laboratory. To exploit the typical cluster-type supercomputers, thousands of docking calculations were dispatched by the master process to run simultaneously on thousands of slave processes, where each docking calculation takes one slave process on one node, and within the node each docking calculation runs via multithreading on multiple CPU cores and shared memory. Input and output of the program and the data handling within the program were carefully designed to deal with large databases and ultimately achieve HPC on a large number of CPU cores. Parallel performance analysis of the VinaLC program shows that the code scales up to more than 15K CPUs with a very low overhead cost of 3.94%. One million flexible compound docking calculations took only 1.4 h to finish on about 15K CPUs. The docking accuracy of VinaLC has been validated against the DUD data set by the re-docking of X-ray ligands and an enrichment study, 64.4% of the top scoring poses have RMSD values under 2.0 Å. The program has been demonstrated to have good enrichment performance on 70% of the targets in the DUD data set. An analysis of the enrichment factors calculated at various percentages of the screening database indicates VinaLC has very good early recovery of actives. Copyright © 2013 Wiley Periodicals, Inc.

Parallel noise barrier prediction procedure : report 2 user's manual revision 1

DOT National Transportation Integrated Search

1987-11-01

This report defines the parameters which are used to input the data required to run Program Barrier and BarrierX on a microcomputer such as an IBM PC or compatible. Directions for setting up and operating a working disk are presented. Examples of inp...

Research in Parallel Computing: 1987-1990

DTIC Science & Technology

1994-08-05

emulation, we layered UNIX BSD 4.3 functionality above the kernel primitives, but packaged both as a monolithic unit running in privileged state. This...further, so that only a "pure kernel " or " microkernel " runs in privileged mode, while the other components of the environment execute as one or more client... kernel DTIC TAB 24 2.2.2 Nectar’s communication software Unannounced 0 25 2.2.3 A Nectar programming interface Justification 25 2.3 System evaluation 26

cljam: a library for handling DNA sequence alignment/map (SAM) with parallel processing.

PubMed

Takeuchi, Toshiki; Yamada, Atsuo; Aoki, Takashi; Nishimura, Kunihiro

2016-01-01

Next-generation sequencing can determine DNA bases and the results of sequence alignments are generally stored in files in the Sequence Alignment/Map (SAM) format and the compressed binary version (BAM) of it. SAMtools is a typical tool for dealing with files in the SAM/BAM format. SAMtools has various functions, including detection of variants, visualization of alignments, indexing, extraction of parts of the data and loci, and conversion of file formats. It is written in C and can execute fast. However, SAMtools requires an additional implementation to be used in parallel with, for example, OpenMP (Open Multi-Processing) libraries. For the accumulation of next-generation sequencing data, a simple parallelization program, which can support cloud and PC cluster environments, is required. We have developed cljam using the Clojure programming language, which simplifies parallel programming, to handle SAM/BAM data. Cljam can run in a Java runtime environment (e.g., Windows, Linux, Mac OS X) with Clojure. Cljam can process and analyze SAM/BAM files in parallel and at high speed. The execution time with cljam is almost the same as with SAMtools. The cljam code is written in Clojure and has fewer lines than other similar tools.

Visual analysis of inter-process communication for large-scale parallel computing.

PubMed

Muelder, Chris; Gygi, Francois; Ma, Kwan-Liu

2009-01-01

In serial computation, program profiling is often helpful for optimization of key sections of code. When moving to parallel computation, not only does the code execution need to be considered but also communication between the different processes which can induce delays that are detrimental to performance. As the number of processes increases, so does the impact of the communication delays on performance. For large-scale parallel applications, it is critical to understand how the communication impacts performance in order to make the code more efficient. There are several tools available for visualizing program execution and communications on parallel systems. These tools generally provide either views which statistically summarize the entire program execution or process-centric views. However, process-centric visualizations do not scale well as the number of processes gets very large. In particular, the most common representation of parallel processes is a Gantt char t with a row for each process. As the number of processes increases, these charts can become difficult to work with and can even exceed screen resolution. We propose a new visualization approach that affords more scalability and then demonstrate it on systems running with up to 16,384 processes.

Queueing Network Models for Parallel Processing of Task Systems: an Operational Approach

NASA Technical Reports Server (NTRS)

Mak, Victor W. K.

1986-01-01

Computer performance modeling of possibly complex computations running on highly concurrent systems is considered. Earlier works in this area either dealt with a very simple program structure or resulted in methods with exponential complexity. An efficient procedure is developed to compute the performance measures for series-parallel-reducible task systems using queueing network models. The procedure is based on the concept of hierarchical decomposition and a new operational approach. Numerical results for three test cases are presented and compared to those of simulations.

Parallel computation and the Basis system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, G.R.

1992-12-16

A software package has been written that can facilitate efforts to develop powerful, flexible, and easy-to-use programs that can run in single-processor, massively parallel, and distributed computing environments. Particular attention has been given to the difficulties posed by a program consisting of many science packages that represent subsystems of a complicated, coupled system. Methods have been found to maintain independence of the packages by hiding data structures without increasing the communication costs in a parallel computing environment. Concepts developed in this work are demonstrated by a prototype program that uses library routines from two existing software systems, Basis and Parallelmore » Virtual Machine (PVM). Most of the details of these libraries have been encapsulated in routines and macros that could be rewritten for alternative libraries that possess certain minimum capabilities. The prototype software uses a flexible master-and-slaves paradigm for parallel computation and supports domain decomposition with message passing for partitioning work among slaves. Facilities are provided for accessing variables that are distributed among the memories of slaves assigned to subdomains. The software is named PROTOPAR.« less

Distributed computing feasibility in a non-dedicated homogeneous distributed system

NASA Technical Reports Server (NTRS)

Leutenegger, Scott T.; Sun, Xian-He

1993-01-01

The low cost and availability of clusters of workstations have lead researchers to re-explore distributed computing using independent workstations. This approach may provide better cost/performance than tightly coupled multiprocessors. In practice, this approach often utilizes wasted cycles to run parallel jobs. The feasibility of such a non-dedicated parallel processing environment assuming workstation processes have preemptive priority over parallel tasks is addressed. An analytical model is developed to predict parallel job response times. Our model provides insight into how significantly workstation owner interference degrades parallel program performance. A new term task ratio, which relates the parallel task demand to the mean service demand of nonparallel workstation processes, is introduced. It was proposed that task ratio is a useful metric for determining how large the demand of a parallel applications must be in order to make efficient use of a non-dedicated distributed system.

Computationally intensive econometrics using a distributed matrix-programming language.

PubMed

Doornik, Jurgen A; Hendry, David F; Shephard, Neil

2002-06-15

This paper reviews the need for powerful computing facilities in econometrics, focusing on concrete problems which arise in financial economics and in macroeconomics. We argue that the profession is being held back by the lack of easy-to-use generic software which is able to exploit the availability of cheap clusters of distributed computers. Our response is to extend, in a number of directions, the well-known matrix-programming interpreted language Ox developed by the first author. We note three possible levels of extensions: (i) Ox with parallelization explicit in the Ox code; (ii) Ox with a parallelized run-time library; and (iii) Ox with a parallelized interpreter. This paper studies and implements the first case, emphasizing the need for deterministic computing in science. We give examples in the context of financial economics and time-series modelling.

Accelerating sino-atrium computer simulations with graphic processing units.

PubMed

Zhang, Hong; Xiao, Zheng; Lin, Shien-fong

2015-01-01

Sino-atrial node cells (SANCs) play a significant role in rhythmic firing. To investigate their role in arrhythmia and interactions with the atrium, computer simulations based on cellular dynamic mathematical models are generally used. However, the large-scale computation usually makes research difficult, given the limited computational power of Central Processing Units (CPUs). In this paper, an accelerating approach with Graphic Processing Units (GPUs) is proposed in a simulation consisting of the SAN tissue and the adjoining atrium. By using the operator splitting method, the computational task was made parallel. Three parallelization strategies were then put forward. The strategy with the shortest running time was further optimized by considering block size, data transfer and partition. The results showed that for a simulation with 500 SANCs and 30 atrial cells, the execution time taken by the non-optimized program decreased 62% with respect to a serial program running on CPU. The execution time decreased by 80% after the program was optimized. The larger the tissue was, the more significant the acceleration became. The results demonstrated the effectiveness of the proposed GPU-accelerating methods and their promising applications in more complicated biological simulations.

Models@Home: distributed computing in bioinformatics using a screensaver based approach.

PubMed

Krieger, Elmar; Vriend, Gert

2002-02-01

Due to the steadily growing computational demands in bioinformatics and related scientific disciplines, one is forced to make optimal use of the available resources. A straightforward solution is to build a network of idle computers and let each of them work on a small piece of a scientific challenge, as done by Seti@Home (http://setiathome.berkeley.edu), the world's largest distributed computing project. We developed a generally applicable distributed computing solution that uses a screensaver system similar to Seti@Home. The software exploits the coarse-grained nature of typical bioinformatics projects. Three major considerations for the design were: (1) often, many different programs are needed, while the time is lacking to parallelize them. Models@Home can run any program in parallel without modifications to the source code; (2) in contrast to the Seti project, bioinformatics applications are normally more sensitive to lost jobs. Models@Home therefore includes stringent control over job scheduling; (3) to allow use in heterogeneous environments, Linux and Windows based workstations can be combined with dedicated PCs to build a homogeneous cluster. We present three practical applications of Models@Home, running the modeling programs WHAT IF and YASARA on 30 PCs: force field parameterization, molecular dynamics docking, and database maintenance.

Dockres: a computer program that analyzes the output of virtual screening of small molecules

PubMed Central

2010-01-01

Background This paper describes a computer program named Dockres that is designed to analyze and summarize results of virtual screening of small molecules. The program is supplemented with utilities that support the screening process. Foremost among these utilities are scripts that run the virtual screening of a chemical library on a large number of processors in parallel. Methods Dockres and some of its supporting utilities are written Fortran-77; other utilities are written as C-shell scripts. They support the parallel execution of the screening. The current implementation of the program handles virtual screening with Autodock-3 and Autodock-4, but can be extended to work with the output of other programs. Results Analysis of virtual screening by Dockres led to both active and selective lead compounds. Conclusions Analysis of virtual screening was facilitated and enhanced by Dockres in both the authors' laboratories as well as laboratories elsewhere. PMID:20205801

Automated Instrumentation, Monitoring and Visualization of PVM Programs Using AIMS

NASA Technical Reports Server (NTRS)

Mehra, Pankaj; VanVoorst, Brian; Yan, Jerry; Tucker, Deanne (Technical Monitor)

1994-01-01

We present views and analysis of the execution of several PVM codes for Computational Fluid Dynamics on a network of Sparcstations, including (a) NAS Parallel benchmarks CG and MG (White, Alund and Sunderam 1993); (b) a multi-partitioning algorithm for NAS Parallel Benchmark SP (Wijngaart 1993); and (c) an overset grid flowsolver (Smith 1993). These views and analysis were obtained using our Automated Instrumentation and Monitoring System (AIMS) version 3.0, a toolkit for debugging the performance of PVM programs. We will describe the architecture, operation and application of AIMS. The AIMS toolkit contains (a) Xinstrument, which can automatically instrument various computational and communication constructs in message-passing parallel programs; (b) Monitor, a library of run-time trace-collection routines; (c) VK (Visual Kernel), an execution-animation tool with source-code clickback; and (d) Tally, a tool for statistical analysis of execution profiles. Currently, Xinstrument can handle C and Fortran77 programs using PVM 3.2.x; Monitor has been implemented and tested on Sun 4 systems running SunOS 4.1.2; and VK uses X11R5 and Motif 1.2. Data and views obtained using AIMS clearly illustrate several characteristic features of executing parallel programs on networked workstations: (a) the impact of long message latencies; (b) the impact of multiprogramming overheads and associated load imbalance; (c) cache and virtual-memory effects; and (4significant skews between workstation clocks. Interestingly, AIMS can compensate for constant skew (zero drift) by calibrating the skew between a parent and its spawned children. In addition, AIMS' skew-compensation algorithm can adjust timestamps in a way that eliminates physically impossible communications (e.g., messages going backwards in time). Our current efforts are directed toward creating new views to explain the observed performance of PVM programs. Some of the features planned for the near future include: (a) ConfigView, showing the physical topology of the virtual machine, inferred using specially formatted IP (Internet Protocol) packets; and (b) LoadView, synchronous animation of PVM-program execution and resource-utilization patterns.

Improving Running Times for the Determination of Fractional Snow-Covered Area from Landsat TM/ETM+ via Utilization of the CUDA® Programming Paradigm

NASA Astrophysics Data System (ADS)

McGibbney, L. J.; Rittger, K.; Painter, T. H.; Selkowitz, D.; Mattmann, C. A.; Ramirez, P.

2014-12-01

As part of a JPL-USGS collaboration to expand distribution of essential climate variables (ECV) to include on-demand fractional snow cover we describe our experience and implementation of a shift towards the use of NVIDIA's CUDA® parallel computing platform and programming model. In particular the on-demand aspect of this work involves the improvement (via faster processing and a reduction in overall running times) for determination of fractional snow-covered area (fSCA) from Landsat TM/ETM+. Our observations indicate that processing tasks associated with remote sensing including the Snow Covered Area and Grain Size Model (SCAG) when applied to MODIS or LANDSAT TM/ETM+ are computationally intensive processes. We believe the shift to the CUDA programming paradigm represents a significant improvement in the ability to more quickly assert the outcomes of such activities. We use the TMSCAG model as our subject to highlight this argument. We do this by describing how we can ingest a LANDSAT surface reflectance image (typically provided in HDF format), perform spectral mixture analysis to produce land cover fractions including snow, vegetation and rock/soil whilst greatly reducing running time for such tasks. Within the scope of this work we first document the original workflow used to assert fSCA for Landsat TM and it's primary shortcomings. We then introduce the logic and justification behind the switch to the CUDA paradigm for running single as well as batch jobs on the GPU in order to achieve parallel processing. Finally we share lessons learned from the implementation of myriad of existing algorithms to a single set of code in a single target language as well as benefits this ultimately provides scientists at the USGS.

Visualization of Octree Adaptive Mesh Refinement (AMR) in Astrophysical Simulations

NASA Astrophysics Data System (ADS)

Labadens, M.; Chapon, D.; Pomaréde, D.; Teyssier, R.

2012-09-01

Computer simulations are important in current cosmological research. Those simulations run in parallel on thousands of processors, and produce huge amount of data. Adaptive mesh refinement is used to reduce the computing cost while keeping good numerical accuracy in regions of interest. RAMSES is a cosmological code developed by the Commissariat à l'énergie atomique et aux énergies alternatives (English: Atomic Energy and Alternative Energies Commission) which uses Octree adaptive mesh refinement. Compared to grid based AMR, the Octree AMR has the advantage to fit very precisely the adaptive resolution of the grid to the local problem complexity. However, this specific octree data type need some specific software to be visualized, as generic visualization tools works on Cartesian grid data type. This is why the PYMSES software has been also developed by our team. It relies on the python scripting language to ensure a modular and easy access to explore those specific data. In order to take advantage of the High Performance Computer which runs the RAMSES simulation, it also uses MPI and multiprocessing to run some parallel code. We would like to present with more details our PYMSES software with some performance benchmarks. PYMSES has currently two visualization techniques which work directly on the AMR. The first one is a splatting technique, and the second one is a custom ray tracing technique. Both have their own advantages and drawbacks. We have also compared two parallel programming techniques with the python multiprocessing library versus the use of MPI run. The load balancing strategy has to be smartly defined in order to achieve a good speed up in our computation. Results obtained with this software are illustrated in the context of a massive, 9000-processor parallel simulation of a Milky Way-like galaxy.

Performance of a parallel code for the Euler equations on hypercube computers

NASA Technical Reports Server (NTRS)

Barszcz, Eric; Chan, Tony F.; Jesperson, Dennis C.; Tuminaro, Raymond S.

1990-01-01

The performance of hypercubes were evaluated on a computational fluid dynamics problem and the parallel environment issues were considered that must be addressed, such as algorithm changes, implementation choices, programming effort, and programming environment. The evaluation focuses on a widely used fluid dynamics code, FLO52, which solves the two dimensional steady Euler equations describing flow around the airfoil. The code development experience is described, including interacting with the operating system, utilizing the message-passing communication system, and code modifications necessary to increase parallel efficiency. Results from two hypercube parallel computers (a 16-node iPSC/2, and a 512-node NCUBE/ten) are discussed and compared. In addition, a mathematical model of the execution time was developed as a function of several machine and algorithm parameters. This model accurately predicts the actual run times obtained and is used to explore the performance of the code in interesting but yet physically realizable regions of the parameter space. Based on this model, predictions about future hypercubes are made.

Managing Algorithmic Skeleton Nesting Requirements in Realistic Image Processing Applications: The Case of the SKiPPER-II Parallel Programming Environment's Operating Model

NASA Astrophysics Data System (ADS)

Coudarcher, Rémi; Duculty, Florent; Serot, Jocelyn; Jurie, Frédéric; Derutin, Jean-Pierre; Dhome, Michel

2005-12-01

SKiPPER is a SKeleton-based Parallel Programming EnviRonment being developed since 1996 and running at LASMEA Laboratory, the Blaise-Pascal University, France. The main goal of the project was to demonstrate the applicability of skeleton-based parallel programming techniques to the fast prototyping of reactive vision applications. This paper deals with the special features embedded in the latest version of the project: algorithmic skeleton nesting capabilities and a fully dynamic operating model. Throughout the case study of a complete and realistic image processing application, in which we have pointed out the requirement for skeleton nesting, we are presenting the operating model of this feature. The work described here is one of the few reported experiments showing the application of skeleton nesting facilities for the parallelisation of a realistic application, especially in the area of image processing. The image processing application we have chosen is a 3D face-tracking algorithm from appearance.

Parallel design of JPEG-LS encoder on graphics processing units

NASA Astrophysics Data System (ADS)

Duan, Hao; Fang, Yong; Huang, Bormin

2012-01-01

With recent technical advances in graphic processing units (GPUs), GPUs have outperformed CPUs in terms of compute capability and memory bandwidth. Many successful GPU applications to high performance computing have been reported. JPEG-LS is an ISO/IEC standard for lossless image compression which utilizes adaptive context modeling and run-length coding to improve compression ratio. However, adaptive context modeling causes data dependency among adjacent pixels and the run-length coding has to be performed in a sequential way. Hence, using JPEG-LS to compress large-volume hyperspectral image data is quite time-consuming. We implement an efficient parallel JPEG-LS encoder for lossless hyperspectral compression on a NVIDIA GPU using the computer unified device architecture (CUDA) programming technology. We use the block parallel strategy, as well as such CUDA techniques as coalesced global memory access, parallel prefix sum, and asynchronous data transfer. We also show the relation between GPU speedup and AVIRIS block size, as well as the relation between compression ratio and AVIRIS block size. When AVIRIS images are divided into blocks, each with 64×64 pixels, we gain the best GPU performance with 26.3x speedup over its original CPU code.

Parallel programming of industrial applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heroux, M; Koniges, A; Simon, H

1998-07-21

In the introductory material, we overview the typical MPP environment for real application computing and the special tools available such as parallel debuggers and performance analyzers. Next, we draw from a series of real applications codes and discuss the specific challenges and problems that are encountered in parallelizing these individual applications. The application areas drawn from include biomedical sciences, materials processing and design, plasma and fluid dynamics, and others. We show how it was possible to get a particular application to run efficiently and what steps were necessary. Finally we end with a summary of the lessons learned from thesemore » applications and predictions for the future of industrial parallel computing. This tutorial is based on material from a forthcoming book entitled: "Industrial Strength Parallel Computing" to be published by Morgan Kaufmann Publishers (ISBN l-55860-54).« less

Simplified Parallel Domain Traversal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erickson III, David J

2011-01-01

Many data-intensive scientific analysis techniques require global domain traversal, which over the years has been a bottleneck for efficient parallelization across distributed-memory architectures. Inspired by MapReduce and other simplified parallel programming approaches, we have designed DStep, a flexible system that greatly simplifies efficient parallelization of domain traversal techniques at scale. In order to deliver both simplicity to users as well as scalability on HPC platforms, we introduce a novel two-tiered communication architecture for managing and exploiting asynchronous communication loads. We also integrate our design with advanced parallel I/O techniques that operate directly on native simulation output. We demonstrate DStep bymore » performing teleconnection analysis across ensemble runs of terascale atmospheric CO{sub 2} and climate data, and we show scalability results on up to 65,536 IBM BlueGene/P cores.« less

The Castle Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tom Anderson; David Culler; James Demmel

2000-02-16

The goal of the Castle project was to provide a parallel programming environment that enables the construction of high performance applications that run portably across many platforms. The authors approach was to design and implement a multilayered architecture, with higher levels building on lower ones to ensure portability, but with care taken not to introduce abstractions that sacrifice performance.

Nonlinear relaxation algorithms for circuit simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saleh, R.A.

Circuit simulation is an important Computer-Aided Design (CAD) tool in the design of Integrated Circuits (IC). However, the standard techniques used in programs such as SPICE result in very long computer-run times when applied to large problems. In order to reduce the overall run time, a number of new approaches to circuit simulation were developed and are described. These methods are based on nonlinear relaxation techniques and exploit the relative inactivity of large circuits. Simple waveform-processing techniques are described to determine the maximum possible speed improvement that can be obtained by exploiting this property of large circuits. Three simulation algorithmsmore » are described, two of which are based on the Iterated Timing Analysis (ITA) method and a third based on the Waveform-Relaxation Newton (WRN) method. New programs that incorporate these techniques were developed and used to simulate a variety of industrial circuits. The results from these simulations are provided. The techniques are shown to be much faster than the standard approach. In addition, a number of parallel aspects of these algorithms are described, and a general space-time model of parallel-task scheduling is developed.« less

Large-scale parallel lattice Boltzmann-cellular automaton model of two-dimensional dendritic growth

NASA Astrophysics Data System (ADS)

Jelinek, Bohumir; Eshraghi, Mohsen; Felicelli, Sergio; Peters, John F.

2014-03-01

An extremely scalable lattice Boltzmann (LB)-cellular automaton (CA) model for simulations of two-dimensional (2D) dendritic solidification under forced convection is presented. The model incorporates effects of phase change, solute diffusion, melt convection, and heat transport. The LB model represents the diffusion, convection, and heat transfer phenomena. The dendrite growth is driven by a difference between actual and equilibrium liquid composition at the solid-liquid interface. The CA technique is deployed to track the new interface cells. The computer program was parallelized using the Message Passing Interface (MPI) technique. Parallel scaling of the algorithm was studied and major scalability bottlenecks were identified. Efficiency loss attributable to the high memory bandwidth requirement of the algorithm was observed when using multiple cores per processor. Parallel writing of the output variables of interest was implemented in the binary Hierarchical Data Format 5 (HDF5) to improve the output performance, and to simplify visualization. Calculations were carried out in single precision arithmetic without significant loss in accuracy, resulting in 50% reduction of memory and computational time requirements. The presented solidification model shows a very good scalability up to centimeter size domains, including more than ten million of dendrites. Catalogue identifier: AEQZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQZ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, UK Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 29,767 No. of bytes in distributed program, including test data, etc.: 3131,367 Distribution format: tar.gz Programming language: Fortran 90. Computer: Linux PC and clusters. Operating system: Linux. Has the code been vectorized or parallelized?: Yes. Program is parallelized using MPI. Number of processors used: 1-50,000 RAM: Memory requirements depend on the grid size Classification: 6.5, 7.7. External routines: MPI (http://www.mcs.anl.gov/research/projects/mpi/), HDF5 (http://www.hdfgroup.org/HDF5/) Nature of problem: Dendritic growth in undercooled Al-3 wt% Cu alloy melt under forced convection. Solution method: The lattice Boltzmann model solves the diffusion, convection, and heat transfer phenomena. The cellular automaton technique is deployed to track the solid/liquid interface. Restrictions: Heat transfer is calculated uncoupled from the fluid flow. Thermal diffusivity is constant. Unusual features: Novel technique, utilizing periodic duplication of a pre-grown “incubation” domain, is applied for the scaleup test. Running time: Running time varies from minutes to days depending on the domain size and number of computational cores.

Parallelization of a hydrological model using the message passing interface

USGS Publications Warehouse

Wu, Yiping; Li, Tiejian; Sun, Liqun; Chen, Ji

2013-01-01

With the increasing knowledge about the natural processes, hydrological models such as the Soil and Water Assessment Tool (SWAT) are becoming larger and more complex with increasing computation time. Additionally, other procedures such as model calibration, which may require thousands of model iterations, can increase running time and thus further reduce rapid modeling and analysis. Using the widely-applied SWAT as an example, this study demonstrates how to parallelize a serial hydrological model in a Windows® environment using a parallel programing technology—Message Passing Interface (MPI). With a case study, we derived the optimal values for the two parameters (the number of processes and the corresponding percentage of work to be distributed to the master process) of the parallel SWAT (P-SWAT) on an ordinary personal computer and a work station. Our study indicates that model execution time can be reduced by 42%–70% (or a speedup of 1.74–3.36) using multiple processes (two to five) with a proper task-distribution scheme (between the master and slave processes). Although the computation time cost becomes lower with an increasing number of processes (from two to five), this enhancement becomes less due to the accompanied increase in demand for message passing procedures between the master and all slave processes. Our case study demonstrates that the P-SWAT with a five-process run may reach the maximum speedup, and the performance can be quite stable (fairly independent of a project size). Overall, the P-SWAT can help reduce the computation time substantially for an individual model run, manual and automatic calibration procedures, and optimization of best management practices. In particular, the parallelization method we used and the scheme for deriving the optimal parameters in this study can be valuable and easily applied to other hydrological or environmental models.

Parallel simulations of Grover's algorithm for closest match search in neutron monitor data

NASA Astrophysics Data System (ADS)

Kussainov, Arman; White, Yelena

We are studying the parallel implementations of Grover's closest match search algorithm for neutron monitor data analysis. This includes data formatting, and matching quantum parameters to a conventional structure of a chosen programming language and selected experimental data type. We have employed several workload distribution models based on acquired data and search parameters. As a result of these simulations, we have an understanding of potential problems that may arise during configuration of real quantum computational devices and the way they could run tasks in parallel. The work was supported by the Science Committee of the Ministry of Science and Education of the Republic of Kazakhstan Grant #2532/GF3.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boman, Erik G.

This LDRD project was a campus exec fellowship to fund (in part) Donald Nguyen’s PhD research at UT-Austin. His work has focused on parallel programming models, and scheduling irregular algorithms on shared-memory systems using the Galois framework. Galois provides a simple but powerful way for users and applications to automatically obtain good parallel performance using certain supported data containers. The naïve user can write serial code, while advanced users can optimize performance by advanced features, such as specifying the scheduling policy. Galois was used to parallelize two sparse matrix reordering schemes: RCM and Sloan. Such reordering is important in high-performancemore » computing to obtain better data locality and thus reduce run times.« less

Static analysis techniques for semiautomatic synthesis of message passing software skeletons

DOE PAGES

Sottile, Matthew; Dagit, Jason; Zhang, Deli; ...

2015-06-29

The design of high-performance computing architectures demands performance analysis of large-scale parallel applications to derive various parameters concerning hardware design and software development. The process of performance analysis and benchmarking an application can be done in several ways with varying degrees of fidelity. One of the most cost-effective ways is to do a coarse-grained study of large-scale parallel applications through the use of program skeletons. The concept of a “program skeleton” that we discuss in this article is an abstracted program that is derived from a larger program where source code that is determined to be irrelevant is removed formore » the purposes of the skeleton. In this work, we develop a semiautomatic approach for extracting program skeletons based on compiler program analysis. Finally, we demonstrate correctness of our skeleton extraction process by comparing details from communication traces, as well as show the performance speedup of using skeletons by running simulations in the SST/macro simulator.« less

ms2: A molecular simulation tool for thermodynamic properties

NASA Astrophysics Data System (ADS)

Deublein, Stephan; Eckl, Bernhard; Stoll, Jürgen; Lishchuk, Sergey V.; Guevara-Carrion, Gabriela; Glass, Colin W.; Merker, Thorsten; Bernreuther, Martin; Hasse, Hans; Vrabec, Jadran

2011-11-01

This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is capable of sampling various classical ensembles and yields numerous thermodynamic properties. To evaluate the chemical potential, Widom's test molecule method and gradual insertion are implemented. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism. ms2 is designed to meet the requirements of academia and industry, particularly achieving short response times and straightforward handling. It is written in Fortran90 and optimized for a fast execution on a broad range of computer architectures, spanning from single processor PCs over PC-clusters and vector computers to high-end parallel machines. The standard Message Passing Interface (MPI) is used for parallelization and ms2 is therefore easily portable to different computing platforms. Feature tools facilitate the interaction with the code and the interpretation of input and output files. The accuracy and reliability of ms2 has been shown for a large variety of fluids in preceding work. Program summaryProgram title:ms2 Catalogue identifier: AEJF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Special Licence supplied by the authors No. of lines in distributed program, including test data, etc.: 82 794 No. of bytes in distributed program, including test data, etc.: 793 705 Distribution format: tar.gz Programming language: Fortran90 Computer: The simulation tool ms2 is usable on a wide variety of platforms, from single processor machines over PC-clusters and vector computers to vector-parallel architectures. (Tested with Fortran compilers: gfortran, Intel, PathScale, Portland Group and Sun Studio.) Operating system: Unix/Linux, Windows Has the code been vectorized or parallelized?: Yes. Message Passing Interface (MPI) protocol Scalability. Excellent scalability up to 16 processors for molecular dynamics and >512 processors for Monte-Carlo simulations. RAM:ms2 runs on single processors with 512 MB RAM. The memory demand rises with increasing number of processors used per node and increasing number of molecules. Classification: 7.7, 7.9, 12 External routines: Message Passing Interface (MPI) Nature of problem: Calculation of application oriented thermodynamic properties for rigid electro-neutral molecules: vapor-liquid equilibria, thermal and caloric data as well as transport properties of pure fluids and multi-component mixtures. Solution method: Molecular dynamics, Monte-Carlo, various classical ensembles, grand equilibrium method, Green-Kubo formalism. Restrictions: No. The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically 2000 molecules or less. Unusual features: Feature tools are available for creating input files, analyzing simulation results and visualizing molecular trajectories. Additional comments: Sample makefiles for multiple operation platforms are provided. Documentation is provided with the installation package and is available at http://www.ms-2.de. Running time: The running time of ms2 depends on the problem set, the system size and the number of processes used in the simulation. Running four processes on a "Nehalem" processor, simulations calculating VLE data take between two and twelve hours, calculating transport properties between six and 24 hours.

A Concept for Run-Time Support of the Chapel Language

NASA Technical Reports Server (NTRS)

James, Mark

2006-01-01

A document presents a concept for run-time implementation of other concepts embodied in the Chapel programming language. (Now undergoing development, Chapel is intended to become a standard language for parallel computing that would surpass older such languages in both computational performance in the efficiency with which pre-existing code can be reused and new code written.) The aforementioned other concepts are those of distributions, domains, allocations, and access, as defined in a separate document called "A Semantic Framework for Domains and Distributions in Chapel" and linked to a language specification defined in another separate document called "Chapel Specification 0.3." The concept presented in the instant report is recognition that a data domain that was invented for Chapel offers a novel approach to distributing and processing data in a massively parallel environment. The concept is offered as a starting point for development of working descriptions of functions and data structures that would be necessary to implement interfaces to a compiler for transforming the aforementioned other concepts from their representations in Chapel source code to their run-time implementations.

LDRD final report on massively-parallel linear programming : the parPCx system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parekh, Ojas; Phillips, Cynthia Ann; Boman, Erik Gunnar

2005-02-01

This report summarizes the research and development performed from October 2002 to September 2004 at Sandia National Laboratories under the Laboratory-Directed Research and Development (LDRD) project ''Massively-Parallel Linear Programming''. We developed a linear programming (LP) solver designed to use a large number of processors. LP is the optimization of a linear objective function subject to linear constraints. Companies and universities have expended huge efforts over decades to produce fast, stable serial LP solvers. Previous parallel codes run on shared-memory systems and have little or no distribution of the constraint matrix. We have seen no reports of general LP solver runsmore » on large numbers of processors. Our parallel LP code is based on an efficient serial implementation of Mehrotra's interior-point predictor-corrector algorithm (PCx). The computational core of this algorithm is the assembly and solution of a sparse linear system. We have substantially rewritten the PCx code and based it on Trilinos, the parallel linear algebra library developed at Sandia. Our interior-point method can use either direct or iterative solvers for the linear system. To achieve a good parallel data distribution of the constraint matrix, we use a (pre-release) version of a hypergraph partitioner from the Zoltan partitioning library. We describe the design and implementation of our new LP solver called parPCx and give preliminary computational results. We summarize a number of issues related to efficient parallel solution of LPs with interior-point methods including data distribution, numerical stability, and solving the core linear system using both direct and iterative methods. We describe a number of applications of LP specific to US Department of Energy mission areas and we summarize our efforts to integrate parPCx (and parallel LP solvers in general) into Sandia's massively-parallel integer programming solver PICO (Parallel Interger and Combinatorial Optimizer). We conclude with directions for long-term future algorithmic research and for near-term development that could improve the performance of parPCx.« less

cellGPU: Massively parallel simulations of dynamic vertex models

NASA Astrophysics Data System (ADS)

Sussman, Daniel M.

2017-10-01

Vertex models represent confluent tissue by polygonal or polyhedral tilings of space, with the individual cells interacting via force laws that depend on both the geometry of the cells and the topology of the tessellation. This dependence on the connectivity of the cellular network introduces several complications to performing molecular-dynamics-like simulations of vertex models, and in particular makes parallelizing the simulations difficult. cellGPU addresses this difficulty and lays the foundation for massively parallelized, GPU-based simulations of these models. This article discusses its implementation for a pair of two-dimensional models, and compares the typical performance that can be expected between running cellGPU entirely on the CPU versus its performance when running on a range of commercial and server-grade graphics cards. By implementing the calculation of topological changes and forces on cells in a highly parallelizable fashion, cellGPU enables researchers to simulate time- and length-scales previously inaccessible via existing single-threaded CPU implementations. Program Files doi:http://dx.doi.org/10.17632/6j2cj29t3r.1 Licensing provisions: MIT Programming language: CUDA/C++ Nature of problem: Simulations of off-lattice "vertex models" of cells, in which the interaction forces depend on both the geometry and the topology of the cellular aggregate. Solution method: Highly parallelized GPU-accelerated dynamical simulations in which the force calculations and the topological features can be handled on either the CPU or GPU. Additional comments: The code is hosted at https://gitlab.com/dmsussman/cellGPU, with documentation additionally maintained at http://dmsussman.gitlab.io/cellGPUdocumentation

Bridging Theory and Practice in an Applied Retail Track

ERIC Educational Resources Information Center

Lange, Fredrik; Rosengren, Sara; Colliander, Jonas; Hernant, Mikael; Liljedal, Karina T.

2018-01-01

In this article, we present an educational approach that bridges theory and practice: an applied retail track. The track has been co-created by faculty and 10 partnering retail companies and runs in parallel with traditional courses during a 3-year bachelor's degree program in retail management. The underlying pedagogical concept is to move retail…

Heterogeneous computing architecture for fast detection of SNP-SNP interactions.

PubMed

Sluga, Davor; Curk, Tomaz; Zupan, Blaz; Lotric, Uros

2014-06-25

The extent of data in a typical genome-wide association study (GWAS) poses considerable computational challenges to software tools for gene-gene interaction discovery. Exhaustive evaluation of all interactions among hundreds of thousands to millions of single nucleotide polymorphisms (SNPs) may require weeks or even months of computation. Massively parallel hardware within a modern Graphic Processing Unit (GPU) and Many Integrated Core (MIC) coprocessors can shorten the run time considerably. While the utility of GPU-based implementations in bioinformatics has been well studied, MIC architecture has been introduced only recently and may provide a number of comparative advantages that have yet to be explored and tested. We have developed a heterogeneous, GPU and Intel MIC-accelerated software module for SNP-SNP interaction discovery to replace the previously single-threaded computational core in the interactive web-based data exploration program SNPsyn. We report on differences between these two modern massively parallel architectures and their software environments. Their utility resulted in an order of magnitude shorter execution times when compared to the single-threaded CPU implementation. GPU implementation on a single Nvidia Tesla K20 runs twice as fast as that for the MIC architecture-based Xeon Phi P5110 coprocessor, but also requires considerably more programming effort. General purpose GPUs are a mature platform with large amounts of computing power capable of tackling inherently parallel problems, but can prove demanding for the programmer. On the other hand the new MIC architecture, albeit lacking in performance reduces the programming effort and makes it up with a more general architecture suitable for a wider range of problems.

Heterogeneous computing architecture for fast detection of SNP-SNP interactions

PubMed Central

2014-01-01

Background The extent of data in a typical genome-wide association study (GWAS) poses considerable computational challenges to software tools for gene-gene interaction discovery. Exhaustive evaluation of all interactions among hundreds of thousands to millions of single nucleotide polymorphisms (SNPs) may require weeks or even months of computation. Massively parallel hardware within a modern Graphic Processing Unit (GPU) and Many Integrated Core (MIC) coprocessors can shorten the run time considerably. While the utility of GPU-based implementations in bioinformatics has been well studied, MIC architecture has been introduced only recently and may provide a number of comparative advantages that have yet to be explored and tested. Results We have developed a heterogeneous, GPU and Intel MIC-accelerated software module for SNP-SNP interaction discovery to replace the previously single-threaded computational core in the interactive web-based data exploration program SNPsyn. We report on differences between these two modern massively parallel architectures and their software environments. Their utility resulted in an order of magnitude shorter execution times when compared to the single-threaded CPU implementation. GPU implementation on a single Nvidia Tesla K20 runs twice as fast as that for the MIC architecture-based Xeon Phi P5110 coprocessor, but also requires considerably more programming effort. Conclusions General purpose GPUs are a mature platform with large amounts of computing power capable of tackling inherently parallel problems, but can prove demanding for the programmer. On the other hand the new MIC architecture, albeit lacking in performance reduces the programming effort and makes it up with a more general architecture suitable for a wider range of problems. PMID:24964802

Parallel Wavefront Analysis for a 4D Interferometer

NASA Technical Reports Server (NTRS)

Rao, Shanti R.

2011-01-01

This software provides a programming interface for automating data collection with a PhaseCam interferometer from 4D Technology, and distributing the image-processing algorithm across a cluster of general-purpose computers. Multiple instances of 4Sight (4D Technology s proprietary software) run on a networked cluster of computers. Each connects to a single server (the controller) and waits for instructions. The controller directs the interferometer to several images, then assigns each image to a different computer for processing. When the image processing is finished, the server directs one of the computers to collate and combine the processed images, saving the resulting measurement in a file on a disk. The available software captures approximately 100 images and analyzes them immediately. This software separates the capture and analysis processes, so that analysis can be done at a different time and faster by running the algorithm in parallel across several processors. The PhaseCam family of interferometers can measure an optical system in milliseconds, but it takes many seconds to process the data so that it is usable. In characterizing an adaptive optics system, like the next generation of astronomical observatories, thousands of measurements are required, and the processing time quickly becomes excessive. A programming interface distributes data processing for a PhaseCam interferometer across a Windows computing cluster. A scriptable controller program coordinates data acquisition from the interferometer, storage on networked hard disks, and parallel processing. Idle time of the interferometer is minimized. This architecture is implemented in Python and JavaScript, and may be altered to fit a customer s needs.

A package of Linux scripts for the parallelization of Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Badal, Andreu; Sempau, Josep

2006-09-01

Despite the fact that fast computers are nowadays available at low cost, there are many situations where obtaining a reasonably low statistical uncertainty in a Monte Carlo (MC) simulation involves a prohibitively large amount of time. This limitation can be overcome by having recourse to parallel computing. Most tools designed to facilitate this approach require modification of the source code and the installation of additional software, which may be inconvenient for some users. We present a set of tools, named clonEasy, that implement a parallelization scheme of a MC simulation that is free from these drawbacks. In clonEasy, which is designed to run under Linux, a set of "clone" CPUs is governed by a "master" computer by taking advantage of the capabilities of the Secure Shell (ssh) protocol. Any Linux computer on the Internet that can be ssh-accessed by the user can be used as a clone. A key ingredient for the parallel calculation to be reliable is the availability of an independent string of random numbers for each CPU. Many generators—such as RANLUX, RANECU or the Mersenne Twister—can readily produce these strings by initializing them appropriately and, hence, they are suitable to be used with clonEasy. This work was primarily motivated by the need to find a straightforward way to parallelize PENELOPE, a code for MC simulation of radiation transport that (in its current 2005 version) employs the generator RANECU, which uses a combination of two multiplicative linear congruential generators (MLCGs). Thus, this paper is focused on this class of generators and, in particular, we briefly present an extension of RANECU that increases its period up to ˜5×10 and we introduce seedsMLCG, a tool that provides the information necessary to initialize disjoint sequences of an MLCG to feed different CPUs. This program, in combination with clonEasy, allows to run PENELOPE in parallel easily, without requiring specific libraries or significant alterations of the sequential code. Program summary 1Title of program:clonEasy Catalogue identifier:ADYD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYD_v1_0 Program obtainable from:CPC Program Library, Queen's University of Belfast, Northern Ireland Computer for which the program is designed and others in which it is operable:Any computer with a Unix style shell (bash), support for the Secure Shell protocol and a FORTRAN compiler Operating systems under which the program has been tested:Linux (RedHat 8.0, SuSe 8.1, Debian Woody 3.1) Compilers:GNU FORTRAN g77 (Linux); g95 (Linux); Intel Fortran Compiler 7.1 (Linux) Programming language used:Linux shell (bash) script, FORTRAN 77 No. of bits in a word:32 No. of lines in distributed program, including test data, etc.:1916 No. of bytes in distributed program, including test data, etc.:18 202 Distribution format:tar.gz Nature of the physical problem:There are many situations where a Monte Carlo simulation involves a huge amount of CPU time. The parallelization of such calculations is a simple way of obtaining a relatively low statistical uncertainty using a reasonable amount of time. Method of solution:The presented collection of Linux scripts and auxiliary FORTRAN programs implement Secure Shell-based communication between a "master" computer and a set of "clones". The aim of this communication is to execute a code that performs a Monte Carlo simulation on all the clones simultaneously. The code is unique, but each clone is fed with a different set of random seeds. Hence, clonEasy effectively permits the parallelization of the calculation. Restrictions on the complexity of the program:clonEasy can only be used with programs that produce statistically independent results using the same code, but with a different sequence of random numbers. Users must choose the initialization values for the random number generator on each computer and combine the output from the different executions. A FORTRAN program to combine the final results is also provided. Typical running time:The execution time of each script largely depends on the number of computers that are used, the actions that are to be performed and, to a lesser extent, on the network connexion bandwidth. Unusual features of the program:Any computer on the Internet with a Secure Shell client/server program installed can be used as a node of a virtual computer cluster for parallel calculations with the sequential source code. The simplicity of the parallelization scheme makes the use of this package a straightforward task, which does not require installing any additional libraries. Program summary 2Title of program:seedsMLCG Catalogue identifier:ADYE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYE_v1_0 Program obtainable from:CPC Program Library, Queen's University of Belfast, Northern Ireland Computer for which the program is designed and others in which it is operable:Any computer with a FORTRAN compiler Operating systems under which the program has been tested:Linux (RedHat 8.0, SuSe 8.1, Debian Woody 3.1), MS Windows (2000, XP) Compilers:GNU FORTRAN g77 (Linux and Windows); g95 (Linux); Intel Fortran Compiler 7.1 (Linux); Compaq Visual Fortran 6.1 (Windows) Programming language used:FORTRAN 77 No. of bits in a word:32 Memory required to execute with typical data:500 kilobytes No. of lines in distributed program, including test data, etc.:492 No. of bytes in distributed program, including test data, etc.:5582 Distribution format:tar.gz Nature of the physical problem:Statistically independent results from different runs of a Monte Carlo code can be obtained using uncorrelated sequences of random numbers on each execution. Multiplicative linear congruential generators (MLCG), or other generators that are based on them such as RANECU, can be adapted to produce these sequences. Method of solution:For a given MLCG, the presented program calculates initialization values that produce disjoint, consecutive sequences of pseudo-random numbers. The calculated values initiate the generator in distant positions of the random number cycle and can be used, for instance, on a parallel simulation. The values are found using the formula S=(aS)MODm, which gives the random value that will be generated after J iterations of the MLCG. Restrictions on the complexity of the program:The 32-bit length restriction for the integer variables in standard FORTRAN 77 limits the produced seeds to be separated a distance smaller than 2 31, when the distance J is expressed as an integer value. The program allows the user to input the distance as a power of 10 for the purpose of efficiently splitting the sequence of generators with a very long period. Typical running time:The execution time depends on the parameters of the used MLCG and the distance between the generated seeds. The generation of 10 6 seeds separated 10 12 units in the sequential cycle, for one of the MLCGs found in the RANECU generator, takes 3 s on a 2.4 GHz Intel Pentium 4 using the g77 compiler.

HeNCE: A Heterogeneous Network Computing Environment

DOE PAGES

Beguelin, Adam; Dongarra, Jack J.; Geist, George Al; ...

1994-01-01

Network computing seeks to utilize the aggregate resources of many networked computers to solve a single problem. In so doing it is often possible to obtain supercomputer performance from an inexpensive local area network. The drawback is that network computing is complicated and error prone when done by hand, especially if the computers have different operating systems and data formats and are thus heterogeneous. The heterogeneous network computing environment (HeNCE) is an integrated graphical environment for creating and running parallel programs over a heterogeneous collection of computers. It is built on a lower level package called parallel virtual machine (PVM).more » The HeNCE philosophy of parallel programming is to have the programmer graphically specify the parallelism of a computation and to automate, as much as possible, the tasks of writing, compiling, executing, debugging, and tracing the network computation. Key to HeNCE is a graphical language based on directed graphs that describe the parallelism and data dependencies of an application. Nodes in the graphs represent conventional Fortran or C subroutines and the arcs represent data and control flow. This article describes the present state of HeNCE, its capabilities, limitations, and areas of future research.« less

Chaste: A test-driven approach to software development for biological modelling

NASA Astrophysics Data System (ADS)

Pitt-Francis, Joe; Pathmanathan, Pras; Bernabeu, Miguel O.; Bordas, Rafel; Cooper, Jonathan; Fletcher, Alexander G.; Mirams, Gary R.; Murray, Philip; Osborne, James M.; Walter, Alex; Chapman, S. Jon; Garny, Alan; van Leeuwen, Ingeborg M. M.; Maini, Philip K.; Rodríguez, Blanca; Waters, Sarah L.; Whiteley, Jonathan P.; Byrne, Helen M.; Gavaghan, David J.

2009-12-01

Chaste ('Cancer, heart and soft-tissue environment') is a software library and a set of test suites for computational simulations in the domain of biology. Current functionality has arisen from modelling in the fields of cancer, cardiac physiology and soft-tissue mechanics. It is released under the LGPL 2.1 licence. Chaste has been developed using agile programming methods. The project began in 2005 when it was reasoned that the modelling of a variety of physiological phenomena required both a generic mathematical modelling framework, and a generic computational/simulation framework. The Chaste project evolved from the Integrative Biology (IB) e-Science Project, an inter-institutional project aimed at developing a suitable IT infrastructure to support physiome-level computational modelling, with a primary focus on cardiac and cancer modelling. Program summaryProgram title: Chaste Catalogue identifier: AEFD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: LGPL 2.1 No. of lines in distributed program, including test data, etc.: 5 407 321 No. of bytes in distributed program, including test data, etc.: 42 004 554 Distribution format: tar.gz Programming language: C++ Operating system: Unix Has the code been vectorised or parallelized?: Yes. Parallelized using MPI. RAM:<90 Megabytes for two of the scenarios described in Section 6 of the manuscript (Monodomain re-entry on a slab or Cylindrical crypt simulation). Up to 16 Gigabytes (distributed across processors) for full resolution bidomain cardiac simulation. Classification: 3. External routines: Boost, CodeSynthesis XSD, CxxTest, HDF5, METIS, MPI, PETSc, Triangle, Xerces Nature of problem: Chaste may be used for solving coupled ODE and PDE systems arising from modelling biological systems. Use of Chaste in two application areas are described in this paper: cardiac electrophysiology and intestinal crypt dynamics. Solution method: Coupled multi-physics with PDE, ODE and discrete mechanics simulation. Running time: The largest cardiac simulation described in the manuscript takes about 6 hours to run on a single 3 GHz core. See results section (Section 6) of the manuscript for discussion on parallel scaling.

StrAuto: automation and parallelization of STRUCTURE analysis.

PubMed

Chhatre, Vikram E; Emerson, Kevin J

2017-03-24

Population structure inference using the software STRUCTURE has become an integral part of population genetic studies covering a broad spectrum of taxa including humans. The ever-expanding size of genetic data sets poses computational challenges for this analysis. Although at least one tool currently implements parallel computing to reduce computational overload of this analysis, it does not fully automate the use of replicate STRUCTURE analysis runs required for downstream inference of optimal K. There is pressing need for a tool that can deploy population structure analysis on high performance computing clusters. We present an updated version of the popular Python program StrAuto, to streamline population structure analysis using parallel computing. StrAuto implements a pipeline that combines STRUCTURE analysis with the Evanno Δ K analysis and visualization of results using STRUCTURE HARVESTER. Using benchmarking tests, we demonstrate that StrAuto significantly reduces the computational time needed to perform iterative STRUCTURE analysis by distributing runs over two or more processors. StrAuto is the first tool to integrate STRUCTURE analysis with post-processing using a pipeline approach in addition to implementing parallel computation - a set up ideal for deployment on computing clusters. StrAuto is distributed under the GNU GPL (General Public License) and available to download from http://strauto.popgen.org .

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007

Multi-mode sensor processing on a dynamically reconfigurable massively parallel processor array

NASA Astrophysics Data System (ADS)

Chen, Paul; Butts, Mike; Budlong, Brad; Wasson, Paul

2008-04-01

This paper introduces a novel computing architecture that can be reconfigured in real time to adapt on demand to multi-mode sensor platforms' dynamic computational and functional requirements. This 1 teraOPS reconfigurable Massively Parallel Processor Array (MPPA) has 336 32-bit processors. The programmable 32-bit communication fabric provides streamlined inter-processor connections with deterministically high performance. Software programmability, scalability, ease of use, and fast reconfiguration time (ranging from microseconds to milliseconds) are the most significant advantages over FPGAs and DSPs. This paper introduces the MPPA architecture, its programming model, and methods of reconfigurability. An MPPA platform for reconfigurable computing is based on a structural object programming model. Objects are software programs running concurrently on hundreds of 32-bit RISC processors and memories. They exchange data and control through a network of self-synchronizing channels. A common application design pattern on this platform, called a work farm, is a parallel set of worker objects, with one input and one output stream. Statically configured work farms with homogeneous and heterogeneous sets of workers have been used in video compression and decompression, network processing, and graphics applications.

SPEEDES - A multiple-synchronization environment for parallel discrete-event simulation

NASA Technical Reports Server (NTRS)

Steinman, Jeff S.

1992-01-01

Synchronous Parallel Environment for Emulation and Discrete-Event Simulation (SPEEDES) is a unified parallel simulation environment. It supports multiple-synchronization protocols without requiring users to recompile their code. When a SPEEDES simulation runs on one node, all the extra parallel overhead is removed automatically at run time. When the same executable runs in parallel, the user preselects the synchronization algorithm from a list of options. SPEEDES currently runs on UNIX networks and on the California Institute of Technology/Jet Propulsion Laboratory Mark III Hypercube. SPEEDES also supports interactive simulations. Featured in the SPEEDES environment is a new parallel synchronization approach called Breathing Time Buckets. This algorithm uses some of the conservative techniques found in Time Bucket synchronization, along with the optimism that characterizes the Time Warp approach. A mathematical model derived from first principles predicts the performance of Breathing Time Buckets. Along with the Breathing Time Buckets algorithm, this paper discusses the rules for processing events in SPEEDES, describes the implementation of various other synchronization protocols supported by SPEEDES, describes some new ones for the future, discusses interactive simulations, and then gives some performance results.

Implementation and performance of FDPS: a framework for developing parallel particle simulation codes

NASA Astrophysics Data System (ADS)

Iwasawa, Masaki; Tanikawa, Ataru; Hosono, Natsuki; Nitadori, Keigo; Muranushi, Takayuki; Makino, Junichiro

2016-08-01

We present the basic idea, implementation, measured performance, and performance model of FDPS (Framework for Developing Particle Simulators). FDPS is an application-development framework which helps researchers to develop simulation programs using particle methods for large-scale distributed-memory parallel supercomputers. A particle-based simulation program for distributed-memory parallel computers needs to perform domain decomposition, exchange of particles which are not in the domain of each computing node, and gathering of the particle information in other nodes which are necessary for interaction calculation. Also, even if distributed-memory parallel computers are not used, in order to reduce the amount of computation, algorithms such as the Barnes-Hut tree algorithm or the Fast Multipole Method should be used in the case of long-range interactions. For short-range interactions, some methods to limit the calculation to neighbor particles are required. FDPS provides all of these functions which are necessary for efficient parallel execution of particle-based simulations as "templates," which are independent of the actual data structure of particles and the functional form of the particle-particle interaction. By using FDPS, researchers can write their programs with the amount of work necessary to write a simple, sequential and unoptimized program of O(N2) calculation cost, and yet the program, once compiled with FDPS, will run efficiently on large-scale parallel supercomputers. A simple gravitational N-body program can be written in around 120 lines. We report the actual performance of these programs and the performance model. The weak scaling performance is very good, and almost linear speed-up was obtained for up to the full system of the K computer. The minimum calculation time per timestep is in the range of 30 ms (N = 107) to 300 ms (N = 109). These are currently limited by the time for the calculation of the domain decomposition and communication necessary for the interaction calculation. We discuss how we can overcome these bottlenecks.

Method for simultaneous overlapped communications between neighboring processors in a multiple

DOEpatents

Benner, Robert E.; Gustafson, John L.; Montry, Gary R.

1991-01-01

A parallel computing system and method having improved performance where a program is concurrently run on a plurality of nodes for reducing total processing time, each node having a processor, a memory, and a predetermined number of communication channels connected to the node and independently connected directly to other nodes. The present invention improves performance of performance of the parallel computing system by providing a system which can provide efficient communication between the processors and between the system and input and output devices. A method is also disclosed which can locate defective nodes with the computing system.

Computer-Aided Parallelizer and Optimizer

NASA Technical Reports Server (NTRS)

Jin, Haoqiang

2011-01-01

The Computer-Aided Parallelizer and Optimizer (CAPO) automates the insertion of compiler directives (see figure) to facilitate parallel processing on Shared Memory Parallel (SMP) machines. While CAPO currently is integrated seamlessly into CAPTools (developed at the University of Greenwich, now marketed as ParaWise), CAPO was independently developed at Ames Research Center as one of the components for the Legacy Code Modernization (LCM) project. The current version takes serial FORTRAN programs, performs interprocedural data dependence analysis, and generates OpenMP directives. Due to the widely supported OpenMP standard, the generated OpenMP codes have the potential to run on a wide range of SMP machines. CAPO relies on accurate interprocedural data dependence information currently provided by CAPTools. Compiler directives are generated through identification of parallel loops in the outermost level, construction of parallel regions around parallel loops and optimization of parallel regions, and insertion of directives with automatic identification of private, reduction, induction, and shared variables. Attempts also have been made to identify potential pipeline parallelism (implemented with point-to-point synchronization). Although directives are generated automatically, user interaction with the tool is still important for producing good parallel codes. A comprehensive graphical user interface is included for users to interact with the parallelization process.

Distributed Function Mining for Gene Expression Programming Based on Fast Reduction.

PubMed

Deng, Song; Yue, Dong; Yang, Le-chan; Fu, Xiong; Feng, Ya-zhou

2016-01-01

For high-dimensional and massive data sets, traditional centralized gene expression programming (GEP) or improved algorithms lead to increased run-time and decreased prediction accuracy. To solve this problem, this paper proposes a new improved algorithm called distributed function mining for gene expression programming based on fast reduction (DFMGEP-FR). In DFMGEP-FR, fast attribution reduction in binary search algorithms (FAR-BSA) is proposed to quickly find the optimal attribution set, and the function consistency replacement algorithm is given to solve integration of the local function model. Thorough comparative experiments for DFMGEP-FR, centralized GEP and the parallel gene expression programming algorithm based on simulated annealing (parallel GEPSA) are included in this paper. For the waveform, mushroom, connect-4 and musk datasets, the comparative results show that the average time-consumption of DFMGEP-FR drops by 89.09%%, 88.85%, 85.79% and 93.06%, respectively, in contrast to centralized GEP and by 12.5%, 8.42%, 9.62% and 13.75%, respectively, compared with parallel GEPSA. Six well-studied UCI test data sets demonstrate the efficiency and capability of our proposed DFMGEP-FR algorithm for distributed function mining.

RAxML-VI-HPC: maximum likelihood-based phylogenetic analyses with thousands of taxa and mixed models.

PubMed

Stamatakis, Alexandros

2006-11-01

RAxML-VI-HPC (randomized axelerated maximum likelihood for high performance computing) is a sequential and parallel program for inference of large phylogenies with maximum likelihood (ML). Low-level technical optimizations, a modification of the search algorithm, and the use of the GTR+CAT approximation as replacement for GTR+Gamma yield a program that is between 2.7 and 52 times faster than the previous version of RAxML. A large-scale performance comparison with GARLI, PHYML, IQPNNI and MrBayes on real data containing 1000 up to 6722 taxa shows that RAxML requires at least 5.6 times less main memory and yields better trees in similar times than the best competing program (GARLI) on datasets up to 2500 taxa. On datasets > or =4000 taxa it also runs 2-3 times faster than GARLI. RAxML has been parallelized with MPI to conduct parallel multiple bootstraps and inferences on distinct starting trees. The program has been used to compute ML trees on two of the largest alignments to date containing 25,057 (1463 bp) and 2182 (51,089 bp) taxa, respectively. icwww.epfl.ch/~stamatak

Multi-cluster processor operating only select number of clusters during each phase based on program statistic monitored at predetermined intervals

DOEpatents

Balasubramonian, Rajeev [Sandy, UT; Dwarkadas, Sandhya [Rochester, NY; Albonesi, David [Ithaca, NY

2009-02-10

In a processor having multiple clusters which operate in parallel, the number of clusters in use can be varied dynamically. At the start of each program phase, the configuration option for an interval is run to determine the optimal configuration, which is used until the next phase change is detected. The optimum instruction interval is determined by starting with a minimum interval and doubling it until a low stability factor is reached.

UPC++ Programmer’s Guide (v1.0 2017.9)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bachan, J.; Baden, S.; Bonachea, D.

UPC++ is a C++11 library that provides Asynchronous Partitioned Global Address Space (APGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The APGAS model is single program, multiple-data (SPMD), with each separate thread of execution (referred to as a rank, a term borrowed from MPI) having access to local memory as it would in C++. However, APGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the ranks. UPC++ provides numerous methods for accessing and using global memory. In UPC++, allmore » operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.« less

UPC++ Programmer’s Guide, v1.0-2018.3.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bachan, J.; Baden, S.; Bonachea, Dan

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate thread of execution (referred to as a rank, a term borrowed from MPI) having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the ranks. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operationsmore » that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.« less

The MOLDY short-range molecular dynamics package

NASA Astrophysics Data System (ADS)

Ackland, G. J.; D'Mellow, K.; Daraszewicz, S. L.; Hepburn, D. J.; Uhrin, M.; Stratford, K.

2011-12-01

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular structure of the code allows new potentials to be added easily. The code is parallelised using OpenMP and can therefore be run on shared memory systems, including modern multicore processors. Particular attention is paid to the updates required in the main force loop, where synchronisation is often required in OpenMP implementations of molecular dynamics. We examine the performance of the parallel code in detail and give some examples of applications to realistic problems, including the dynamic compression of copper and carbon migration in an iron-carbon alloy. Program summaryProgram title: MOLDY Catalogue identifier: AEJU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 382 881 No. of bytes in distributed program, including test data, etc.: 6 705 242 Distribution format: tar.gz Programming language: Fortran 95/OpenMP Computer: Any Operating system: Any Has the code been vectorised or parallelized?: Yes. OpenMP is required for parallel execution RAM: 100 MB or more Classification: 7.7 Nature of problem: Moldy addresses the problem of many atoms (of order 10 6) interacting via a classical interatomic potential on a timescale of microseconds. It is designed for problems where statistics must be gathered over a number of equivalent runs, such as measuring thermodynamic properities, diffusion, radiation damage, fracture, twinning deformation, nucleation and growth of phase transitions, sputtering etc. In the vast majority of materials, the interactions are non-pairwise, and the code must be able to deal with many-body forces. Solution method: Molecular dynamics involves integrating Newton's equations of motion. MOLDY uses verlet (for good energy conservation) or predictor-corrector (for accurate trajectories) algorithms. It is parallelised using open MP. It also includes a static minimisation routine to find the lowest energy structure. Boundary conditions for surfaces, clusters, grain boundaries, thermostat (Nose), barostat (Parrinello-Rahman), and externally applied strain are provided. The initial configuration can be either a repeated unit cell or have all atoms given explictly. Initial velocities are generated internally, but it is also possible to specify the velocity of a particular atom. A wide range of interatomic force models are implemented, including embedded atom, Morse or Lennard-Jones. Thus the program is especially well suited to calculations of metals. Restrictions: The code is designed for short-ranged potentials, and there is no Ewald sum. Thus for long range interactions where all particles interact with all others, the order- N scaling will fail. Different interatomic potential forms require recompilation of the code. Additional comments: There is a set of associated open-source analysis software for postprocessing and visualisation. This includes local crystal structure recognition and identification of topological defects. Running time: A set of test modules for running time are provided. The code scales as order N. The parallelisation shows near-linear scaling with number of processors in a shared memory environment. A typical run of a few tens of nanometers for a few nanoseconds will run on a timescale of days on a multiprocessor desktop.

Exploiting variability for energy optimization of parallel programs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lavrijsen, Wim; Iancu, Costin; de Jong, Wibe

2016-04-18

Here in this paper we present optimizations that use DVFS mechanisms to reduce the total energy usage in scientific applications. Our main insight is that noise is intrinsic to large scale parallel executions and it appears whenever shared resources are contended. The presence of noise allows us to identify and manipulate any program regions amenable to DVFS. When compared to previous energy optimizations that make per core decisions using predictions of the running time, our scheme uses a qualitative approach to recognize the signature of executions amenable to DVFS. By recognizing the "shape of variability" we can optimize codes withmore » highly dynamic behavior, which pose challenges to all existing DVFS techniques. We validate our approach using offline and online analyses for one-sided and two-sided communication paradigms. We have applied our methods to NWChem, and we show best case improvements in energy use of 12% at no loss in performance when using online optimizations running on 720 Haswell cores with one-sided communication. With NWChem on MPI two-sided and offline analysis, capturing the initialization, we find energy savings of up to 20%, with less than 1% performance cost.« less

LAMMPS framework for dynamic bonding and an application modeling DNA

NASA Astrophysics Data System (ADS)

Svaneborg, Carsten

2012-08-01

We have extended the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to support directional bonds and dynamic bonding. The framework supports stochastic formation of new bonds, breakage of existing bonds, and conversion between bond types. Bond formation can be controlled to limit the maximal functionality of a bead with respect to various bond types. Concomitant with the bond dynamics, angular and dihedral interactions are dynamically introduced between newly connected triplets and quartets of beads, where the interaction type is determined from the local pattern of bead and bond types. When breaking bonds, all angular and dihedral interactions involving broken bonds are removed. The framework allows chemical reactions to be modeled, and use it to simulate a simplistic, coarse-grained DNA model. The resulting DNA dynamics illustrates the power of the present framework. Catalogue identifier: AEME_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEME_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence No. of lines in distributed program, including test data, etc.: 2 243 491 No. of bytes in distributed program, including test data, etc.: 771 Distribution format: tar.gz Programming language: C++ Computer: Single and multiple core servers Operating system: Linux/Unix/Windows Has the code been vectorized or parallelized?: Yes. The code has been parallelized by the use of MPI directives. RAM: 1 Gb Classification: 16.11, 16.12 Nature of problem: Simulating coarse-grain models capable of chemistry e.g. DNA hybridization dynamics. Solution method: Extending LAMMPS to handle dynamic bonding and directional bonds. Unusual features: Allows bonds to be created and broken while angular and dihedral interactions are kept consistent. Additional comments: The distribution file for this program is approximately 36 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead an html file giving details of how the program can be obtained is sent. Running time: Hours to days. The examples provided in the distribution take just seconds to run.

Application Characterization at Scale: Lessons learned from developing a distributed Open Community Runtime system for High Performance Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Landwehr, Joshua B.; Suetterlein, Joshua D.; Marquez, Andres

2016-05-16

Since 2012, the U.S. Department of Energy’s X-Stack program has been developing solutions including runtime systems, programming models, languages, compilers, and tools for the Exascale system software to address crucial performance and power requirements. Fine grain programming models and runtime systems show a great potential to efficiently utilize the underlying hardware. Thus, they are essential to many X-Stack efforts. An abundant amount of small tasks can better utilize the vast parallelism available on current and future machines. Moreover, finer tasks can recover faster and adapt better, due to a decrease in state and control. Nevertheless, current applications have been writtenmore » to exploit old paradigms (such as Communicating Sequential Processor and Bulk Synchronous Parallel processing). To fully utilize the advantages of these new systems, applications need to be adapted to these new paradigms. As part of the applications’ porting process, in-depth characterization studies, focused on both application characteristics and runtime features, need to take place to fully understand the application performance bottlenecks and how to resolve them. This paper presents a characterization study for a novel high performance runtime system, called the Open Community Runtime, using key HPC kernels as its vehicle. This study has the following contributions: one of the first high performance, fine grain, distributed memory runtime system implementing the OCR standard (version 0.99a); and a characterization study of key HPC kernels in terms of runtime primitives running on both intra and inter node environments. Running on a general purpose cluster, we have found up to 1635x relative speed-up for a parallel tiled Cholesky Kernels on 128 nodes with 16 cores each and a 1864x relative speed-up for a parallel tiled Smith-Waterman kernel on 128 nodes with 30 cores.« less

Parallelization and checkpointing of GPU applications through program transformation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Solano-Quinde, Lizandro Damian

2012-01-01

GPUs have emerged as a powerful tool for accelerating general-purpose applications. The availability of programming languages that makes writing general-purpose applications for running on GPUs tractable have consolidated GPUs as an alternative for accelerating general purpose applications. Among the areas that have benefited from GPU acceleration are: signal and image processing, computational fluid dynamics, quantum chemistry, and, in general, the High Performance Computing (HPC) Industry. In order to continue to exploit higher levels of parallelism with GPUs, multi-GPU systems are gaining popularity. In this context, single-GPU applications are parallelized for running in multi-GPU systems. Furthermore, multi-GPU systems help to solvemore » the GPU memory limitation for applications with large application memory footprint. Parallelizing single-GPU applications has been approached by libraries that distribute the workload at runtime, however, they impose execution overhead and are not portable. On the other hand, on traditional CPU systems, parallelization has been approached through application transformation at pre-compile time, which enhances the application to distribute the workload at application level and does not have the issues of library-based approaches. Hence, a parallelization scheme for GPU systems based on application transformation is needed. Like any computing engine of today, reliability is also a concern in GPUs. GPUs are vulnerable to transient and permanent failures. Current checkpoint/restart techniques are not suitable for systems with GPUs. Checkpointing for GPU systems present new and interesting challenges, primarily due to the natural differences imposed by the hardware design, the memory subsystem architecture, the massive number of threads, and the limited amount of synchronization among threads. Therefore, a checkpoint/restart technique suitable for GPU systems is needed. The goal of this work is to exploit higher levels of parallelism and to develop support for application-level fault tolerance in applications using multiple GPUs. Our techniques reduce the burden of enhancing single-GPU applications to support these features. To achieve our goal, this work designs and implements a framework for enhancing a single-GPU OpenCL application through application transformation.« less

Automatic Parallelization of Numerical Python Applications using the Global Arrays Toolkit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daily, Jeffrey A.; Lewis, Robert R.

2011-11-30

Global Arrays is a software system from Pacific Northwest National Laboratory that enables an efficient, portable, and parallel shared-memory programming interface to manipulate distributed dense arrays. The NumPy module is the de facto standard for numerical calculation in the Python programming language, a language whose use is growing rapidly in the scientific and engineering communities. NumPy provides a powerful N-dimensional array class as well as other scientific computing capabilities. However, like the majority of the core Python modules, NumPy is inherently serial. Using a combination of Global Arrays and NumPy, we have reimplemented NumPy as a distributed drop-in replacement calledmore » Global Arrays in NumPy (GAiN). Serial NumPy applications can become parallel, scalable GAiN applications with only minor source code changes. Scalability studies of several different GAiN applications will be presented showing the utility of developing serial NumPy codes which can later run on more capable clusters or supercomputers.« less

Compute Server Performance Results

NASA Technical Reports Server (NTRS)

Stockdale, I. E.; Barton, John; Woodrow, Thomas (Technical Monitor)

1994-01-01

Parallel-vector supercomputers have been the workhorses of high performance computing. As expectations of future computing needs have risen faster than projected vector supercomputer performance, much work has been done investigating the feasibility of using Massively Parallel Processor systems as supercomputers. An even more recent development is the availability of high performance workstations which have the potential, when clustered together, to replace parallel-vector systems. We present a systematic comparison of floating point performance and price-performance for various compute server systems. A suite of highly vectorized programs was run on systems including traditional vector systems such as the Cray C90, and RISC workstations such as the IBM RS/6000 590 and the SGI R8000. The C90 system delivers 460 million floating point operations per second (FLOPS), the highest single processor rate of any vendor. However, if the price-performance ration (PPR) is considered to be most important, then the IBM and SGI processors are superior to the C90 processors. Even without code tuning, the IBM and SGI PPR's of 260 and 220 FLOPS per dollar exceed the C90 PPR of 160 FLOPS per dollar when running our highly vectorized suite,

Evaluation of a parallel implementation of the learning portion of the backward error propagation neural network: experiments in artifact identification.

PubMed Central

Sittig, D. F.; Orr, J. A.

1991-01-01

Various methods have been proposed in an attempt to solve problems in artifact and/or alarm identification including expert systems, statistical signal processing techniques, and artificial neural networks (ANN). ANNs consist of a large number of simple processing units connected by weighted links. To develop truly robust ANNs, investigators are required to train their networks on huge training data sets, requiring enormous computing power. We implemented a parallel version of the backward error propagation neural network training algorithm in the widely portable parallel programming language C-Linda. A maximum speedup of 4.06 was obtained with six processors. This speedup represents a reduction in total run-time from approximately 6.4 hours to 1.5 hours. We conclude that use of the master-worker model of parallel computation is an excellent method for obtaining speedups in the backward error propagation neural network training algorithm. PMID:1807607

Symplectic molecular dynamics simulations on specially designed parallel computers.

PubMed

Borstnik, Urban; Janezic, Dusanka

2005-01-01

We have developed a computer program for molecular dynamics (MD) simulation that implements the Split Integration Symplectic Method (SISM) and is designed to run on specialized parallel computers. The MD integration is performed by the SISM, which analytically treats high-frequency vibrational motion and thus enables the use of longer simulation time steps. The low-frequency motion is treated numerically on specially designed parallel computers, which decreases the computational time of each simulation time step. The combination of these approaches means that less time is required and fewer steps are needed and so enables fast MD simulations. We study the computational performance of MD simulation of molecular systems on specialized computers and provide a comparison to standard personal computers. The combination of the SISM with two specialized parallel computers is an effective way to increase the speed of MD simulations up to 16-fold over a single PC processor.

3D Data Denoising via Nonlocal Means Filter by Using Parallel GPU Strategies

PubMed Central

Cuomo, Salvatore; De Michele, Pasquale; Piccialli, Francesco

2014-01-01

Nonlocal Means (NLM) algorithm is widely considered as a state-of-the-art denoising filter in many research fields. Its high computational complexity leads researchers to the development of parallel programming approaches and the use of massively parallel architectures such as the GPUs. In the recent years, the GPU devices had led to achieving reasonable running times by filtering, slice-by-slice, and 3D datasets with a 2D NLM algorithm. In our approach we design and implement a fully 3D NonLocal Means parallel approach, adopting different algorithm mapping strategies on GPU architecture and multi-GPU framework, in order to demonstrate its high applicability and scalability. The experimental results we obtained encourage the usability of our approach in a large spectrum of applicative scenarios such as magnetic resonance imaging (MRI) or video sequence denoising. PMID:25045397

Kranc: a Mathematica package to generate numerical codes for tensorial evolution equations

NASA Astrophysics Data System (ADS)

Husa, Sascha; Hinder, Ian; Lechner, Christiane

2006-06-01

We present a suite of Mathematica-based computer-algebra packages, termed "Kranc", which comprise a toolbox to convert certain (tensorial) systems of partial differential evolution equations to parallelized C or Fortran code for solving initial boundary value problems. Kranc can be used as a "rapid prototyping" system for physicists or mathematicians handling very complicated systems of partial differential equations, but through integration into the Cactus computational toolkit we can also produce efficient parallelized production codes. Our work is motivated by the field of numerical relativity, where Kranc is used as a research tool by the authors. In this paper we describe the design and implementation of both the Mathematica packages and the resulting code, we discuss some example applications, and provide results on the performance of an example numerical code for the Einstein equations. Program summaryTitle of program: Kranc Catalogue identifier: ADXS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXS_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Distribution format: tar.gz Computer for which the program is designed and others on which it has been tested: General computers which run Mathematica (for code generation) and Cactus (for numerical simulations), tested under Linux Programming language used: Mathematica, C, Fortran 90 Memory required to execute with typical data: This depends on the number of variables and gridsize, the included ADM example requires 4308 KB Has the code been vectorized or parallelized: The code is parallelized based on the Cactus framework. Number of bytes in distributed program, including test data, etc.: 1 578 142 Number of lines in distributed program, including test data, etc.: 11 711 Nature of physical problem: Solution of partial differential equations in three space dimensions, which are formulated as an initial value problem. In particular, the program is geared towards handling very complex tensorial equations as they appear, e.g., in numerical relativity. The worked out examples comprise the Klein-Gordon equations, the Maxwell equations, and the ADM formulation of the Einstein equations. Method of solution: The method of numerical solution is finite differencing and method of lines time integration, the numerical code is generated through a high level Mathematica interface. Restrictions on the complexity of the program: Typical numerical relativity applications will contain up to several dozen evolution variables and thousands of source terms, Cactus applications have shown scaling up to several thousand processors and grid sizes exceeding 500 3. Typical running time: This depends on the number of variables and the grid size: the included ADM example takes approximately 100 seconds on a 1600 MHz Intel Pentium M processor. Unusual features of the program: based on Mathematica and Cactus

A message passing kernel for the hypercluster parallel processing test bed

NASA Technical Reports Server (NTRS)

Blech, Richard A.; Quealy, Angela; Cole, Gary L.

1989-01-01

A Message-Passing Kernel (MPK) for the Hypercluster parallel-processing test bed is described. The Hypercluster is being developed at the NASA Lewis Research Center to support investigations of parallel algorithms and architectures for computational fluid and structural mechanics applications. The Hypercluster resembles the hypercube architecture except that each node consists of multiple processors communicating through shared memory. The MPK efficiently routes information through the Hypercluster, using a message-passing protocol when necessary and faster shared-memory communication whenever possible. The MPK also interfaces all of the processors with the Hypercluster operating system (HYCLOPS), which runs on a Front-End Processor (FEP). This approach distributes many of the I/O tasks to the Hypercluster processors and eliminates the need for a separate I/O support program on the FEP.

Parallel VLSI architecture emulation and the organization of APSA/MPP

NASA Technical Reports Server (NTRS)

Odonnell, John T.

1987-01-01

The Applicative Programming System Architecture (APSA) combines an applicative language interpreter with a novel parallel computer architecture that is well suited for Very Large Scale Integration (VLSI) implementation. The Massively Parallel Processor (MPP) can simulate VLSI circuits by allocating one processing element in its square array to an area on a square VLSI chip. As long as there are not too many long data paths, the MPP can simulate a VLSI clock cycle very rapidly. The APSA circuit contains a binary tree with a few long paths and many short ones. A skewed H-tree layout allows every processing element to simulate a leaf cell and up to four tree nodes, with no loss in parallelism. Emulation of a key APSA algorithm on the MPP resulted in performance 16,000 times faster than a Vax. This speed will make it possible for the APSA language interpreter to run fast enough to support research in parallel list processing algorithms.

Design and Implementation of a Distributed Version of the NASA Engine Performance Program

NASA Technical Reports Server (NTRS)

Cours, Jeffrey T.

1994-01-01

Distributed NEPP is a new version of the NASA Engine Performance Program that runs in parallel on a collection of Unix workstations connected through a network. The program is fault-tolerant, efficient, and shows significant speed-up in a multi-user, heterogeneous environment. This report describes the issues involved in designing distributed NEPP, the algorithms the program uses, and the performance distributed NEPP achieves. It develops an analytical model to predict and measure the performance of the simple distribution, multiple distribution, and fault-tolerant distribution algorithms that distributed NEPP incorporates. Finally, the appendices explain how to use distributed NEPP and document the organization of the program's source code.

Parallel and Portable Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

Lee, S. R.; Cummings, J. C.; Nolen, S. D.; Keen, N. D.

1997-08-01

We have developed a multi-group, Monte Carlo neutron transport code in C++ using object-oriented methods and the Parallel Object-Oriented Methods and Applications (POOMA) class library. This transport code, called MC++, currently computes k and α eigenvalues of the neutron transport equation on a rectilinear computational mesh. It is portable to and runs in parallel on a wide variety of platforms, including MPPs, clustered SMPs, and individual workstations. It contains appropriate classes and abstractions for particle transport and, through the use of POOMA, for portable parallelism. Current capabilities are discussed, along with physics and performance results for several test problems on a variety of hardware, including all three Accelerated Strategic Computing Initiative (ASCI) platforms. Current parallel performance indicates the ability to compute α-eigenvalues in seconds or minutes rather than days or weeks. Current and future work on the implementation of a general transport physics framework (TPF) is also described. This TPF employs modern C++ programming techniques to provide simplified user interfaces, generic STL-style programming, and compile-time performance optimization. Physics capabilities of the TPF will be extended to include continuous energy treatments, implicit Monte Carlo algorithms, and a variety of convergence acceleration techniques such as importance combing.

Experiences with Cray multi-tasking

NASA Technical Reports Server (NTRS)

Miya, E. N.

1985-01-01

The issues involved in modifying an existing code for multitasking is explored. They include Cray extensions to FORTRAN, an examination of the application code under study, designing workable modifications, specific code modifications to the VAX and Cray versions, performance, and efficiency results. The finished product is a faster, fully synchronous, parallel version of the original program. A production program is partitioned by hand to run on two CPUs. Loop splitting multitasks three key subroutines. Simply dividing subroutine data and control structure down the middle of a subroutine is not safe. Simple division produces results that are inconsistent with uniprocessor runs. The safest way to partition the code is to transfer one block of loops at a time and check the results of each on a test case. Other issues include debugging and performance. Task startup and maintenance (e.g., synchronization) are potentially expensive.

Simulation of electric vehicles with hybrid power systems

NASA Astrophysics Data System (ADS)

Burke, A. F.; Cole, G. H.

Computer programs for the simulation of the operation of electric vehicles with hybrid power systems are described. These programs treat cases in which high energy density ultracapacitors or high power density pulse batteries are used to load level the main energy storage battery in the vehicle. A generalized control strategy for splitting the power between the main battery and the pulse power devices is implemented such that the user can specify the nominal battery power as a function of the state-of-charge of the ultracapacitor or pulse power battery. The programs display graphically on the screen, as they run, the power from both the main battery and the pulse power device and the state-of-charge of the pulse power device. After each run is completed, a summary is printed out from which the effect of load leveling the battery on vehicle range and energy consumption can be determined. Default input files are provided with the programs so various combinations of vehicles, driveline components, and batteries of special current interest to the EV community can be run with either type of pulse power device. Typical simulation results are shown including cases in which the pulse power devices are connected in parallel with the main battery without interface electronics.

A Linguistic Model in Component Oriented Programming

NASA Astrophysics Data System (ADS)

Crăciunean, Daniel Cristian; Crăciunean, Vasile

2016-12-01

It is a fact that the component-oriented programming, well organized, can bring a large increase in efficiency in the development of large software systems. This paper proposes a model for building software systems by assembling components that can operate independently of each other. The model is based on a computing environment that runs parallel and distributed applications. This paper introduces concepts as: abstract aggregation scheme and aggregation application. Basically, an aggregation application is an application that is obtained by combining corresponding components. In our model an aggregation application is a word in a language.

Testing New Programming Paradigms with NAS Parallel Benchmarks

NASA Technical Reports Server (NTRS)

Jin, H.; Frumkin, M.; Schultz, M.; Yan, J.

2000-01-01

Over the past decade, high performance computing has evolved rapidly, not only in hardware architectures but also with increasing complexity of real applications. Technologies have been developing to aim at scaling up to thousands of processors on both distributed and shared memory systems. Development of parallel programs on these computers is always a challenging task. Today, writing parallel programs with message passing (e.g. MPI) is the most popular way of achieving scalability and high performance. However, writing message passing programs is difficult and error prone. Recent years new effort has been made in defining new parallel programming paradigms. The best examples are: HPF (based on data parallelism) and OpenMP (based on shared memory parallelism). Both provide simple and clear extensions to sequential programs, thus greatly simplify the tedious tasks encountered in writing message passing programs. HPF is independent of memory hierarchy, however, due to the immaturity of compiler technology its performance is still questionable. Although use of parallel compiler directives is not new, OpenMP offers a portable solution in the shared-memory domain. Another important development involves the tremendous progress in the internet and its associated technology. Although still in its infancy, Java promisses portability in a heterogeneous environment and offers possibility to "compile once and run anywhere." In light of testing these new technologies, we implemented new parallel versions of the NAS Parallel Benchmarks (NPBs) with HPF and OpenMP directives, and extended the work with Java and Java-threads. The purpose of this study is to examine the effectiveness of alternative programming paradigms. NPBs consist of five kernels and three simulated applications that mimic the computation and data movement of large scale computational fluid dynamics (CFD) applications. We started with the serial version included in NPB2.3. Optimization of memory and cache usage was applied to several benchmarks, noticeably BT and SP, resulting in better sequential performance. In order to overcome the lack of an HPF performance model and guide the development of the HPF codes, we employed an empirical performance model for several primitives found in the benchmarks. We encountered a few limitations of HPF, such as lack of supporting the "REDISTRIBUTION" directive and no easy way to handle irregular computation. The parallelization with OpenMP directives was done at the outer-most loop level to achieve the largest granularity. The performance of six HPF and OpenMP benchmarks is compared with their MPI counterparts for the Class-A problem size in the figure in next page. These results were obtained on an SGI Origin2000 (195MHz) with MIPSpro-f77 compiler 7.2.1 for OpenMP and MPI codes and PGI pghpf-2.4.3 compiler with MPI interface for HPF programs.

GPU-Accelerated Stony-Brook University 5-class Microphysics Scheme in WRF

NASA Astrophysics Data System (ADS)

Mielikainen, J.; Huang, B.; Huang, A.

2011-12-01

The Weather Research and Forecasting (WRF) model is a next-generation mesoscale numerical weather prediction system. Microphysics plays an important role in weather and climate prediction. Several bulk water microphysics schemes are available within the WRF, with different numbers of simulated hydrometeor classes and methods for estimating their size fall speeds, distributions and densities. Stony-Brook University scheme (SBU-YLIN) is a 5-class scheme with riming intensity predicted to account for mixed-phase processes. In the past few years, co-processing on Graphics Processing Units (GPUs) has been a disruptive technology in High Performance Computing (HPC). GPUs use the ever increasing transistor count for adding more processor cores. Therefore, GPUs are well suited for massively data parallel processing with high floating point arithmetic intensity. Thus, it is imperative to update legacy scientific applications to take advantage of this unprecedented increase in computing power. CUDA is an extension to the C programming language offering programming GPU's directly. It is designed so that its constructs allow for natural expression of data-level parallelism. A CUDA program is organized into two parts: a serial program running on the CPU and a CUDA kernel running on the GPU. The CUDA code consists of three computational phases: transmission of data into the global memory of the GPU, execution of the CUDA kernel, and transmission of results from the GPU into the memory of CPU. CUDA takes a bottom-up point of view of parallelism is which thread is an atomic unit of parallelism. Individual threads are part of groups called warps, within which every thread executes exactly the same sequence of instructions. To test SBU-YLIN, we used a CONtinental United States (CONUS) benchmark data set for 12 km resolution domain for October 24, 2001. A WRF domain is a geographic region of interest discretized into a 2-dimensional grid parallel to the ground. Each grid point has multiple levels, which correspond to various vertical heights in the atmosphere. The size of the CONUS 12 km domain is 433 x 308 horizontal grid points with 35 vertical levels. First, the entire SBU-YLIN Fortran code was rewritten in C in preparation of GPU accelerated version. After that, C code was verified against Fortran code for identical outputs. Default compiler options from WRF were used for gfortran and gcc compilers. The processing time for the original Fortran code is 12274 ms and 12893 ms for C version. The processing times for GPU implementation of SBU-YLIN microphysics scheme with I/O are 57.7 ms and 37.2 ms for 1 and 2 GPUs, respectively. The corresponding speedups are 213x and 330x compared to a Fortran implementation. Without I/O the speedup is 896x on 1 GPU. Obviously, ignoring I/O time speedup scales linearly with GPUs. Thus, 2 GPUs have a speedup of 1788x without I/O. Microphysics computation is just a small part of the whole WRF model. After having completely implemented WRF on GPU, the inputs for SBU-YLIN do not have to be transferred from CPU. Instead they are results of previous WRF modules. Therefore, the role of I/O is greatly diminished once all of WRF have been converted to run on GPUs. In the near future, we expect to have a WRF running completely on GPUs for a superior performance.

Automated Instrumentation, Monitoring and Visualization of PVM Programs Using AIMS

NASA Technical Reports Server (NTRS)

Mehra, Pankaj; VanVoorst, Brian; Yan, Jerry; Lum, Henry, Jr. (Technical Monitor)

1994-01-01

We present views and analysis of the execution of several PVM (Parallel Virtual Machine) codes for Computational Fluid Dynamics on a networks of Sparcstations, including: (1) NAS Parallel Benchmarks CG and MG; (2) a multi-partitioning algorithm for NAS Parallel Benchmark SP; and (3) an overset grid flowsolver. These views and analysis were obtained using our Automated Instrumentation and Monitoring System (AIMS) version 3.0, a toolkit for debugging the performance of PVM programs. We will describe the architecture, operation and application of AIMS. The AIMS toolkit contains: (1) Xinstrument, which can automatically instrument various computational and communication constructs in message-passing parallel programs; (2) Monitor, a library of runtime trace-collection routines; (3) VK (Visual Kernel), an execution-animation tool with source-code clickback; and (4) Tally, a tool for statistical analysis of execution profiles. Currently, Xinstrument can handle C and Fortran 77 programs using PVM 3.2.x; Monitor has been implemented and tested on Sun 4 systems running SunOS 4.1.2; and VK uses XIIR5 and Motif 1.2. Data and views obtained using AIMS clearly illustrate several characteristic features of executing parallel programs on networked workstations: (1) the impact of long message latencies; (2) the impact of multiprogramming overheads and associated load imbalance; (3) cache and virtual-memory effects; and (4) significant skews between workstation clocks. Interestingly, AIMS can compensate for constant skew (zero drift) by calibrating the skew between a parent and its spawned children. In addition, AIMS' skew-compensation algorithm can adjust timestamps in a way that eliminates physically impossible communications (e.g., messages going backwards in time). Our current efforts are directed toward creating new views to explain the observed performance of PVM programs. Some of the features planned for the near future include: (1) ConfigView, showing the physical topology of the virtual machine, inferred using specially formatted IP (Internet Protocol) packets: and (2) LoadView, synchronous animation of PVM-program execution and resource-utilization patterns.

Run-time parallelization and scheduling of loops

NASA Technical Reports Server (NTRS)

Saltz, Joel H.; Mirchandaney, Ravi; Crowley, Kay

1991-01-01

Run-time methods are studied to automatically parallelize and schedule iterations of a do loop in certain cases where compile-time information is inadequate. The methods presented involve execution time preprocessing of the loop. At compile-time, these methods set up the framework for performing a loop dependency analysis. At run-time, wavefronts of concurrently executable loop iterations are identified. Using this wavefront information, loop iterations are reordered for increased parallelism. Symbolic transformation rules are used to produce: inspector procedures that perform execution time preprocessing, and executors or transformed versions of source code loop structures. These transformed loop structures carry out the calculations planned in the inspector procedures. Performance results are presented from experiments conducted on the Encore Multimax. These results illustrate that run-time reordering of loop indexes can have a significant impact on performance.

Parallel grid library for rapid and flexible simulation development

NASA Astrophysics Data System (ADS)

Honkonen, I.; von Alfthan, S.; Sandroos, A.; Janhunen, P.; Palmroth, M.

2013-04-01

We present an easy to use and flexible grid library for developing highly scalable parallel simulations. The distributed cartesian cell-refinable grid (dccrg) supports adaptive mesh refinement and allows an arbitrary C++ class to be used as cell data. The amount of data in grid cells can vary both in space and time allowing dccrg to be used in very different types of simulations, for example in fluid and particle codes. Dccrg transfers the data between neighboring cells on different processes transparently and asynchronously allowing one to overlap computation and communication. This enables excellent scalability at least up to 32 k cores in magnetohydrodynamic tests depending on the problem and hardware. In the version of dccrg presented here part of the mesh metadata is replicated between MPI processes reducing the scalability of adaptive mesh refinement (AMR) to between 200 and 600 processes. Dccrg is free software that anyone can use, study and modify and is available at https://gitorious.org/dccrg. Users are also kindly requested to cite this work when publishing results obtained with dccrg. Catalogue identifier: AEOM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOM_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU Lesser General Public License version 3 No. of lines in distributed program, including test data, etc.: 54975 No. of bytes in distributed program, including test data, etc.: 974015 Distribution format: tar.gz Programming language: C++. Computer: PC, cluster, supercomputer. Operating system: POSIX. The code has been parallelized using MPI and tested with 1-32768 processes RAM: 10 MB-10 GB per process Classification: 4.12, 4.14, 6.5, 19.3, 19.10, 20. External routines: MPI-2 [1], boost [2], Zoltan [3], sfc++ [4] Nature of problem: Grid library supporting arbitrary data in grid cells, parallel adaptive mesh refinement, transparent remote neighbor data updates and load balancing. Solution method: The simulation grid is represented by an adjacency list (graph) with vertices stored into a hash table and edges into contiguous arrays. Message Passing Interface standard is used for parallelization. Cell data is given as a template parameter when instantiating the grid. Restrictions: Logically cartesian grid. Running time: Running time depends on the hardware, problem and the solution method. Small problems can be solved in under a minute and very large problems can take weeks. The examples and tests provided with the package take less than about one minute using default options. In the version of dccrg presented here the speed of adaptive mesh refinement is at most of the order of 106 total created cells per second. http://www.mpi-forum.org/. http://www.boost.org/. K. Devine, E. Boman, R. Heaphy, B. Hendrickson, C. Vaughan, Zoltan data management services for parallel dynamic applications, Comput. Sci. Eng. 4 (2002) 90-97. http://dx.doi.org/10.1109/5992.988653. https://gitorious.org/sfc++.

Why not make a PC cluster of your own? 5. AppleSeed: A Parallel Macintosh Cluster for Scientific Computing

NASA Astrophysics Data System (ADS)

Decyk, Viktor K.; Dauger, Dean E.

We have constructed a parallel cluster consisting of Apple Macintosh G4 computers running both Classic Mac OS as well as the Unix-based Mac OS X, and have achieved very good performance on numerically intensive, parallel plasma particle-in-cell simulations. Unlike other Unix-based clusters, no special expertise in operating systems is required to build and run the cluster. This enables us to move parallel computing from the realm of experts to the mainstream of computing.

View looking SW at brick retaining wall running parallel to ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

View looking SW at brick retaining wall running parallel to Jones Street showing bricked up storage vaults - Central of Georgia Railway, Savannah Repair Shops & Terminal Facilities, Brick Storage Vaults under Jones Street, Bounded by West Broad, Jones, West Boundary & Hull Streets, Savannah, Chatham County, GA

Fast Acceleration of 2D Wave Propagation Simulations Using Modern Computational Accelerators

PubMed Central

Wang, Wei; Xu, Lifan; Cavazos, John; Huang, Howie H.; Kay, Matthew

2014-01-01

Recent developments in modern computational accelerators like Graphics Processing Units (GPUs) and coprocessors provide great opportunities for making scientific applications run faster than ever before. However, efficient parallelization of scientific code using new programming tools like CUDA requires a high level of expertise that is not available to many scientists. This, plus the fact that parallelized code is usually not portable to different architectures, creates major challenges for exploiting the full capabilities of modern computational accelerators. In this work, we sought to overcome these challenges by studying how to achieve both automated parallelization using OpenACC and enhanced portability using OpenCL. We applied our parallelization schemes using GPUs as well as Intel Many Integrated Core (MIC) coprocessor to reduce the run time of wave propagation simulations. We used a well-established 2D cardiac action potential model as a specific case-study. To the best of our knowledge, we are the first to study auto-parallelization of 2D cardiac wave propagation simulations using OpenACC. Our results identify several approaches that provide substantial speedups. The OpenACC-generated GPU code achieved more than speedup above the sequential implementation and required the addition of only a few OpenACC pragmas to the code. An OpenCL implementation provided speedups on GPUs of at least faster than the sequential implementation and faster than a parallelized OpenMP implementation. An implementation of OpenMP on Intel MIC coprocessor provided speedups of with only a few code changes to the sequential implementation. We highlight that OpenACC provides an automatic, efficient, and portable approach to achieve parallelization of 2D cardiac wave simulations on GPUs. Our approach of using OpenACC, OpenCL, and OpenMP to parallelize this particular model on modern computational accelerators should be applicable to other computational models of wave propagation in multi-dimensional media. PMID:24497950

How to Build an AppleSeed: A Parallel Macintosh Cluster for Numerically Intensive Computing

NASA Astrophysics Data System (ADS)

Decyk, V. K.; Dauger, D. E.

We have constructed a parallel cluster consisting of a mixture of Apple Macintosh G3 and G4 computers running the Mac OS, and have achieved very good performance on numerically intensive, parallel plasma particle-incell simulations. A subset of the MPI message-passing library was implemented in Fortran77 and C. This library enabled us to port code, without modification, from other parallel processors to the Macintosh cluster. Unlike Unix-based clusters, no special expertise in operating systems is required to build and run the cluster. This enables us to move parallel computing from the realm of experts to the main stream of computing.

Simulation of a master-slave event set processor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Comfort, J.C.

1984-03-01

Event set manipulation may consume a considerable amount of the computation time spent in performing a discrete-event simulation. One way of minimizing this time is to allow event set processing to proceed in parallel with the remainder of the simulation computation. The paper describes a multiprocessor simulation computer, in which all non-event set processing is performed by the principal processor (called the host). Event set processing is coordinated by a front end processor (the master) and actually performed by several other functionally identical processors (the slaves). A trace-driven simulation program modeling this system was constructed, and was run with tracemore » output taken from two different simulation programs. Output from this simulation suggests that a significant reduction in run time may be realized by this approach. Sensitivity analysis was performed on the significant parameters to the system (number of slave processors, relative processor speeds, and interprocessor communication times). A comparison between actual and simulation run times for a one-processor system was used to assist in the validation of the simulation. 7 references.« less

Full speed ahead for software

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wolfe, A.

1986-03-10

Supercomputing software is moving into high gear, spurred by the rapid spread of supercomputers into new applications. The critical challenge is how to develop tools that will make it easier for programmers to write applications that take advantage of vectorizing in the classical supercomputer and the parallelism that is emerging in supercomputers and minisupercomputers. Writing parallel software is a challenge that every programmer must face because parallel architectures are springing up across the range of computing. Cray is developing a host of tools for programmers. Tools to support multitasking (in supercomputer parlance, multitasking means dividing up a single program tomore » run on multiple processors) are high on Cray's agenda. On tap for multitasking is Premult, dubbed a microtasking tool. As a preprocessor for Cray's CFT77 FORTRAN compiler, Premult will provide fine-grain multitasking.« less

Massively parallel data processing for quantitative total flow imaging with optical coherence microscopy and tomography

NASA Astrophysics Data System (ADS)

Sylwestrzak, Marcin; Szlag, Daniel; Marchand, Paul J.; Kumar, Ashwin S.; Lasser, Theo

2017-08-01

We present an application of massively parallel processing of quantitative flow measurements data acquired using spectral optical coherence microscopy (SOCM). The need for massive signal processing of these particular datasets has been a major hurdle for many applications based on SOCM. In view of this difficulty, we implemented and adapted quantitative total flow estimation algorithms on graphics processing units (GPU) and achieved a 150 fold reduction in processing time when compared to a former CPU implementation. As SOCM constitutes the microscopy counterpart to spectral optical coherence tomography (SOCT), the developed processing procedure can be applied to both imaging modalities. We present the developed DLL library integrated in MATLAB (with an example) and have included the source code for adaptations and future improvements. Catalogue identifier: AFBT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPLv3 No. of lines in distributed program, including test data, etc.: 913552 No. of bytes in distributed program, including test data, etc.: 270876249 Distribution format: tar.gz Programming language: CUDA/C, MATLAB. Computer: Intel x64 CPU, GPU supporting CUDA technology. Operating system: 64-bit Windows 7 Professional. Has the code been vectorized or parallelized?: Yes, CPU code has been vectorized in MATLAB, CUDA code has been parallelized. RAM: Dependent on users parameters, typically between several gigabytes and several tens of gigabytes Classification: 6.5, 18. Nature of problem: Speed up of data processing in optical coherence microscopy Solution method: Utilization of GPU for massively parallel data processing Additional comments: Compiled DLL library with source code and documentation, example of utilization (MATLAB script with raw data) Running time: 1,8 s for one B-scan (150 × faster in comparison to the CPU data processing time)

Lower limb joint angles and ground reaction forces in forefoot strike and rearfoot strike runners during overground downhill and uphill running.

PubMed

Kowalski, Erik; Li, Jing Xian

2016-11-01

This study investigated the normal and parallel ground reaction forces during downhill and uphill running in habitual forefoot strike and habitual rearfoot strike (RFS) runners. Fifteen habitual forefoot strike and 15 habitual RFS recreational male runners ran at 3 m/s ± 5% during level, uphill and downhill overground running on a ramp mounted at 6° and 9°. Results showed that forefoot strike runners had no visible impact peak in all running conditions, while the impact peaks only decreased during the uphill conditions in RFS runners. Active peaks decreased during the downhill conditions in forefoot strike runners while active loading rates increased during downhill conditions in RFS runners. Compared to the level condition, parallel braking peaks were larger during downhill conditions and parallel propulsive peaks were larger during uphill conditions. Combined with previous biomechanics studies, our findings suggest that forefoot strike running may be an effective strategy to reduce impacts, especially during downhill running. These findings may have further implications towards injury management and prevention.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aoki, Kenji

A read/write head for a magnetic tape includes an elongated chip assembly and a tape running surface formed in the longitudinal direction of the chip assembly. A pair of substantially spaced parallel read/write gap lines for supporting read/write elements extend longitudinally along the tape running surface of the chip assembly. Also, at least one groove is formed on the tape running surface on both sides of each of the read/write gap lines and extends substantially parallel to the read/write gap lines.

Evolution of CMS workload management towards multicore job support

NASA Astrophysics Data System (ADS)

Pérez-Calero Yzquierdo, A.; Hernández, J. M.; Khan, F. A.; Letts, J.; Majewski, K.; Rodrigues, A. M.; McCrea, A.; Vaandering, E.

2015-12-01

The successful exploitation of multicore processor architectures is a key element of the LHC distributed computing system in the coming era of the LHC Run 2. High-pileup complex-collision events represent a challenge for the traditional sequential programming in terms of memory and processing time budget. The CMS data production and processing framework is introducing the parallel execution of the reconstruction and simulation algorithms to overcome these limitations. CMS plans to execute multicore jobs while still supporting singlecore processing for other tasks difficult to parallelize, such as user analysis. The CMS strategy for job management thus aims at integrating single and multicore job scheduling across the Grid. This is accomplished by employing multicore pilots with internal dynamic partitioning of the allocated resources, capable of running payloads of various core counts simultaneously. An extensive test programme has been conducted to enable multicore scheduling with the various local batch systems available at CMS sites, with the focus on the Tier-0 and Tier-1s, responsible during 2015 of the prompt data reconstruction. Scale tests have been run to analyse the performance of this scheduling strategy and ensure an efficient use of the distributed resources. This paper presents the evolution of the CMS job management and resource provisioning systems in order to support this hybrid scheduling model, as well as its deployment and performance tests, which will enable CMS to transition to a multicore production model for the second LHC run.

Evolution of CMS Workload Management Towards Multicore Job Support

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perez-Calero Yzquierdo, A.; Hernández, J. M.; Khan, F. A.

The successful exploitation of multicore processor architectures is a key element of the LHC distributed computing system in the coming era of the LHC Run 2. High-pileup complex-collision events represent a challenge for the traditional sequential programming in terms of memory and processing time budget. The CMS data production and processing framework is introducing the parallel execution of the reconstruction and simulation algorithms to overcome these limitations. CMS plans to execute multicore jobs while still supporting singlecore processing for other tasks difficult to parallelize, such as user analysis. The CMS strategy for job management thus aims at integrating single andmore » multicore job scheduling across the Grid. This is accomplished by employing multicore pilots with internal dynamic partitioning of the allocated resources, capable of running payloads of various core counts simultaneously. An extensive test programme has been conducted to enable multicore scheduling with the various local batch systems available at CMS sites, with the focus on the Tier-0 and Tier-1s, responsible during 2015 of the prompt data reconstruction. Scale tests have been run to analyse the performance of this scheduling strategy and ensure an efficient use of the distributed resources. This paper presents the evolution of the CMS job management and resource provisioning systems in order to support this hybrid scheduling model, as well as its deployment and performance tests, which will enable CMS to transition to a multicore production model for the second LHC run.« less

Node Resource Manager: A Distributed Computing Software Framework Used for Solving Geophysical Problems

NASA Astrophysics Data System (ADS)

Lawry, B. J.; Encarnacao, A.; Hipp, J. R.; Chang, M.; Young, C. J.

2011-12-01

With the rapid growth of multi-core computing hardware, it is now possible for scientific researchers to run complex, computationally intensive software on affordable, in-house commodity hardware. Multi-core CPUs (Central Processing Unit) and GPUs (Graphics Processing Unit) are now commonplace in desktops and servers. Developers today have access to extremely powerful hardware that enables the execution of software that could previously only be run on expensive, massively-parallel systems. It is no longer cost-prohibitive for an institution to build a parallel computing cluster consisting of commodity multi-core servers. In recent years, our research team has developed a distributed, multi-core computing system and used it to construct global 3D earth models using seismic tomography. Traditionally, computational limitations forced certain assumptions and shortcuts in the calculation of tomographic models; however, with the recent rapid growth in computational hardware including faster CPU's, increased RAM, and the development of multi-core computers, we are now able to perform seismic tomography, 3D ray tracing and seismic event location using distributed parallel algorithms running on commodity hardware, thereby eliminating the need for many of these shortcuts. We describe Node Resource Manager (NRM), a system we developed that leverages the capabilities of a parallel computing cluster. NRM is a software-based parallel computing management framework that works in tandem with the Java Parallel Processing Framework (JPPF, http://www.jppf.org/), a third party library that provides a flexible and innovative way to take advantage of modern multi-core hardware. NRM enables multiple applications to use and share a common set of networked computers, regardless of their hardware platform or operating system. Using NRM, algorithms can be parallelized to run on multiple processing cores of a distributed computing cluster of servers and desktops, which results in a dramatic speedup in execution time. NRM is sufficiently generic to support applications in any domain, as long as the application is parallelizable (i.e., can be subdivided into multiple individual processing tasks). At present, NRM has been effective in decreasing the overall runtime of several algorithms: 1) the generation of a global 3D model of the compressional velocity distribution in the Earth using tomographic inversion, 2) the calculation of the model resolution matrix, model covariance matrix, and travel time uncertainty for the aforementioned velocity model, and 3) the correlation of waveforms with archival data on a massive scale for seismic event detection. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Evaluation of a new parallel numerical parameter optimization algorithm for a dynamical system

NASA Astrophysics Data System (ADS)

Duran, Ahmet; Tuncel, Mehmet

2016-10-01

It is important to have a scalable parallel numerical parameter optimization algorithm for a dynamical system used in financial applications where time limitation is crucial. We use Message Passing Interface parallel programming and present such a new parallel algorithm for parameter estimation. For example, we apply the algorithm to the asset flow differential equations that have been developed and analyzed since 1989 (see [3-6] and references contained therein). We achieved speed-up for some time series to run up to 512 cores (see [10]). Unlike [10], we consider more extensive financial market situations, for example, in presence of low volatility, high volatility and stock market price at a discount/premium to its net asset value with varying magnitude, in this work. Moreover, we evaluated the convergence of the model parameter vector, the nonlinear least squares error and maximum improvement factor to quantify the success of the optimization process depending on the number of initial parameter vectors.

mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP

NASA Astrophysics Data System (ADS)

Oh, Kwang Jin; Kang, Ji Hoon; Myung, Hun Joo

2012-02-01

We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the revised version using a hierarchical scheme in order to utilize more processors for a given system size. The benchmark result will be presented here. New version program summaryProgram title: mm_par2.0 Catalogue identifier: ADXP_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXP_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2 390 858 No. of bytes in distributed program, including test data, etc.: 25 068 310 Distribution format: tar.gz Programming language: C++ Computer: Any system operated by Linux or Unix Operating system: Linux Classification: 7.7 External routines: We provide wrappers for FFTW [1], Intel MKL library [2] FFT routine, and Numerical recipes [3] FFT, random number generator, and eigenvalue solver routines, SPRNG [4] random number generator, Mersenne Twister [5] random number generator, space filling curve routine. Catalogue identifier of previous version: ADXP_v1_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 560 Does the new version supersede the previous version?: Yes Nature of problem: Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. Solution method: Molecular dynamics simulation in NVE, NVT, and NPT ensemble, Langevin dynamics simulation, dissipative particle dynamics simulation. Reasons for new version: First, object-oriented programming has been used, which is known to be open for extension and closed for modification. It is also known to be better for maintenance. Second, version 1.0 was based on atom decomposition and domain decomposition scheme [6] for parallelization. However, atom decomposition is not popular due to its poor scalability. On the other hand, domain decomposition scheme is better for scalability. It still has a limitation in utilizing a large number of cores on recent petascale computers due to the requirement that the domain size is larger than the potential cutoff distance. To go beyond such a limitation, a hierarchical parallelization scheme has been adopted in this new version and implemented using MPI [7] and OPENMP [8]. Summary of revisions: (1) Object-oriented programming has been used. (2) A hierarchical parallelization scheme has been adopted. (3) SPME routine has been fully parallelized with parallel 3D FFT using volumetric decomposition scheme [9]. K.J.O. thanks Mr. Seung Min Lee for useful discussion on programming and debugging. Running time: Running time depends on system size and methods used. For test system containing a protein (PDB id: 5DHFR) with CHARMM22 force field [10] and 7023 TIP3P [11] waters in simulation box having dimension 62.23 Å×62.23 Å×62.23 Å, the benchmark results are given in Fig. 1. Here the potential cutoff distance was set to 12 Å and the switching function was applied from 10 Å for the force calculation in real space. For the SPME [12] calculation, K, K, and K were set to 64 and the interpolation order was set to 4. To do the fast Fourier transform, we used Intel MKL library. All bonds including hydrogen atoms were constrained using SHAKE/RATTLE algorithms [13,14]. The code was compiled using Intel compiler version 11.1 and mvapich2 version 1.5. Fig. 2 shows performance gains from using CUDA-enabled version [15] of mm_par for 5DHFR simulation in water on Intel Core2Quad 2.83 GHz and GeForce GTX 580. Even though mm_par2.0 is not ported yet for GPU, its performance data would be useful to expect mm_par2.0 performance on GPU. Timing results for 1000 MD steps. 1, 2, 4, and 8 in the figure mean the number of OPENMP threads. Timing results for 1000 MD steps from double precision simulation on CPU, single precision simulation on GPU, and double precision simulation on GPU.

Parallel hyperbolic PDE simulation on clusters: Cell versus GPU

NASA Astrophysics Data System (ADS)

Rostrup, Scott; De Sterck, Hans

2010-12-01

Increasingly, high-performance computing is looking towards data-parallel computational devices to enhance computational performance. Two technologies that have received significant attention are IBM's Cell Processor and NVIDIA's CUDA programming model for graphics processing unit (GPU) computing. In this paper we investigate the acceleration of parallel hyperbolic partial differential equation simulation on structured grids with explicit time integration on clusters with Cell and GPU backends. The message passing interface (MPI) is used for communication between nodes at the coarsest level of parallelism. Optimizations of the simulation code at the several finer levels of parallelism that the data-parallel devices provide are described in terms of data layout, data flow and data-parallel instructions. Optimized Cell and GPU performance are compared with reference code performance on a single x86 central processing unit (CPU) core in single and double precision. We further compare the CPU, Cell and GPU platforms on a chip-to-chip basis, and compare performance on single cluster nodes with two CPUs, two Cell processors or two GPUs in a shared memory configuration (without MPI). We finally compare performance on clusters with 32 CPUs, 32 Cell processors, and 32 GPUs using MPI. Our GPU cluster results use NVIDIA Tesla GPUs with GT200 architecture, but some preliminary results on recently introduced NVIDIA GPUs with the next-generation Fermi architecture are also included. This paper provides computational scientists and engineers who are considering porting their codes to accelerator environments with insight into how structured grid based explicit algorithms can be optimized for clusters with Cell and GPU accelerators. It also provides insight into the speed-up that may be gained on current and future accelerator architectures for this class of applications. Program summaryProgram title: SWsolver Catalogue identifier: AEGY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL v3 No. of lines in distributed program, including test data, etc.: 59 168 No. of bytes in distributed program, including test data, etc.: 453 409 Distribution format: tar.gz Programming language: C, CUDA Computer: Parallel Computing Clusters. Individual compute nodes may consist of x86 CPU, Cell processor, or x86 CPU with attached NVIDIA GPU accelerator. Operating system: Linux Has the code been vectorised or parallelized?: Yes. Tested on 1-128 x86 CPU cores, 1-32 Cell Processors, and 1-32 NVIDIA GPUs. RAM: Tested on Problems requiring up to 4 GB per compute node. Classification: 12 External routines: MPI, CUDA, IBM Cell SDK Nature of problem: MPI-parallel simulation of Shallow Water equations using high-resolution 2D hyperbolic equation solver on regular Cartesian grids for x86 CPU, Cell Processor, and NVIDIA GPU using CUDA. Solution method: SWsolver provides 3 implementations of a high-resolution 2D Shallow Water equation solver on regular Cartesian grids, for CPU, Cell Processor, and NVIDIA GPU. Each implementation uses MPI to divide work across a parallel computing cluster. Additional comments: Sub-program numdiff is used for the test run.

Parallel program debugging with flowback analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Jongdeok.

1989-01-01

This thesis describes the design and implementation of an integrated debugging system for parallel programs running on shared memory multi-processors. The goal of the debugging system is to present to the programmer a graphical view of the dynamic program dependences while keeping the execution-time overhead low. The author first describes the use of flowback analysis to provide information on causal relationship between events in a programs' execution without re-executing the program for debugging. Execution time overhead is kept low by recording only a small amount of trace during a program's execution. He uses semantic analysis and a technique called incrementalmore » tracing to keep the time and space overhead low. As part of the semantic analysis, he uses a static program dependence graph structure that reduces the amount of work done at compile time and takes advantage of the dynamic information produced during execution time. The cornerstone of the incremental tracing concept is to generate a coarse trace during execution and fill incrementally, during the interactive portion of the debugging session, the gap between the information gathered in the coarse trace and the information needed to do the flowback analysis using the coarse trace. Then, he describes how to extend the flowback analysis to parallel programs. The flowback analysis can span process boundaries; i.e., the most recent modification to a shared variable might be traced to a different process than the one that contains the current reference. The static and dynamic program dependence graphs of the individual processes are tied together with synchronization and data dependence information to form complete graphs that represent the entire program.« less

Run-time parallelization and scheduling of loops

NASA Technical Reports Server (NTRS)

Saltz, Joel H.; Mirchandaney, Ravi; Crowley, Kay

1990-01-01

Run time methods are studied to automatically parallelize and schedule iterations of a do loop in certain cases, where compile-time information is inadequate. The methods presented involve execution time preprocessing of the loop. At compile-time, these methods set up the framework for performing a loop dependency analysis. At run time, wave fronts of concurrently executable loop iterations are identified. Using this wavefront information, loop iterations are reordered for increased parallelism. Symbolic transformation rules are used to produce: inspector procedures that perform execution time preprocessing and executors or transformed versions of source code loop structures. These transformed loop structures carry out the calculations planned in the inspector procedures. Performance results are presented from experiments conducted on the Encore Multimax. These results illustrate that run time reordering of loop indices can have a significant impact on performance. Furthermore, the overheads associated with this type of reordering are amortized when the loop is executed several times with the same dependency structure.

Runtime Detection of C-Style Errors in UPC Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pirkelbauer, P; Liao, C; Panas, T

2011-09-29

Unified Parallel C (UPC) extends the C programming language (ISO C 99) with explicit parallel programming support for the partitioned global address space (PGAS), which provides a global memory space with localized partitions to each thread. Like its ancestor C, UPC is a low-level language that emphasizes code efficiency over safety. The absence of dynamic (and static) safety checks allows programmer oversights and software flaws that can be hard to spot. In this paper, we present an extension of a dynamic analysis tool, ROSE-Code Instrumentation and Runtime Monitor (ROSECIRM), for UPC to help programmers find C-style errors involving the globalmore » address space. Built on top of the ROSE source-to-source compiler infrastructure, the tool instruments source files with code that monitors operations and keeps track of changes to the system state. The resulting code is linked to a runtime monitor that observes the program execution and finds software defects. We describe the extensions to ROSE-CIRM that were necessary to support UPC. We discuss complications that arise from parallel code and our solutions. We test ROSE-CIRM against a runtime error detection test suite, and present performance results obtained from running error-free codes. ROSE-CIRM is released as part of the ROSE compiler under a BSD-style open source license.« less

Some Problems and Solutions in Transferring Ecosystem Simulation Codes to Supercomputers

NASA Technical Reports Server (NTRS)

Skiles, J. W.; Schulbach, C. H.

1994-01-01

Many computer codes for the simulation of ecological systems have been developed in the last twenty-five years. This development took place initially on main-frame computers, then mini-computers, and more recently, on micro-computers and workstations. Recent recognition of ecosystem science as a High Performance Computing and Communications Program Grand Challenge area emphasizes supercomputers (both parallel and distributed systems) as the next set of tools for ecological simulation. Transferring ecosystem simulation codes to such systems is not a matter of simply compiling and executing existing code on the supercomputer since there are significant differences in the system architectures of sequential, scalar computers and parallel and/or vector supercomputers. To more appropriately match the application to the architecture (necessary to achieve reasonable performance), the parallelism (if it exists) of the original application must be exploited. We discuss our work in transferring a general grassland simulation model (developed on a VAX in the FORTRAN computer programming language) to a Cray Y-MP. We show the Cray shared-memory vector-architecture, and discuss our rationale for selecting the Cray. We describe porting the model to the Cray and executing and verifying a baseline version, and we discuss the changes we made to exploit the parallelism in the application and to improve code execution. As a result, the Cray executed the model 30 times faster than the VAX 11/785 and 10 times faster than a Sun 4 workstation. We achieved an additional speed-up of approximately 30 percent over the original Cray run by using the compiler's vectorizing capabilities and the machine's ability to put subroutines and functions "in-line" in the code. With the modifications, the code still runs at only about 5% of the Cray's peak speed because it makes ineffective use of the vector processing capabilities of the Cray. We conclude with a discussion and future plans.

NDL-v2.0: A new version of the numerical differentiation library for parallel architectures

NASA Astrophysics Data System (ADS)

Hadjidoukas, P. E.; Angelikopoulos, P.; Voglis, C.; Papageorgiou, D. G.; Lagaris, I. E.

2014-07-01

We present a new version of the numerical differentiation library (NDL) used for the numerical estimation of first and second order partial derivatives of a function by finite differencing. In this version we have restructured the serial implementation of the code so as to achieve optimal task-based parallelization. The pure shared-memory parallelization of the library has been based on the lightweight OpenMP tasking model allowing for the full extraction of the available parallelism and efficient scheduling of multiple concurrent library calls. On multicore clusters, parallelism is exploited by means of TORC, an MPI-based multi-threaded tasking library. The new MPI implementation of NDL provides optimal performance in terms of function calls and, furthermore, supports asynchronous execution of multiple library calls within legacy MPI programs. In addition, a Python interface has been implemented for all cases, exporting the functionality of our library to sequential Python codes. Catalog identifier: AEDG_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDG_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 63036 No. of bytes in distributed program, including test data, etc.: 801872 Distribution format: tar.gz Programming language: ANSI Fortran-77, ANSI C, Python. Computer: Distributed systems (clusters), shared memory systems. Operating system: Linux, Unix. Has the code been vectorized or parallelized?: Yes. RAM: The library uses O(N) internal storage, N being the dimension of the problem. It can use up to O(N2) internal storage for Hessian calculations, if a task throttling factor has not been set by the user. Classification: 4.9, 4.14, 6.5. Catalog identifier of previous version: AEDG_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180(2009)1404 Does the new version supersede the previous version?: Yes Nature of problem: The numerical estimation of derivatives at several accuracy levels is a common requirement in many computational tasks, such as optimization, solution of nonlinear systems, and sensitivity analysis. For a large number of scientific and engineering applications, the underlying functions correspond to simulation codes for which analytical estimation of derivatives is difficult or almost impossible. A parallel implementation that exploits systems with multiple CPUs is very important for large scale and computationally expensive problems. Solution method: Finite differencing is used with a carefully chosen step that minimizes the sum of the truncation and round-off errors. The parallel versions employ both OpenMP and MPI libraries. Reasons for new version: The updated version was motivated by our endeavors to extend a parallel Bayesian uncertainty quantification framework [1], by incorporating higher order derivative information as in most state-of-the-art stochastic simulation methods such as Stochastic Newton MCMC [2] and Riemannian Manifold Hamiltonian MC [3]. The function evaluations are simulations with significant time-to-solution, which also varies with the input parameters such as in [1, 4]. The runtime of the N-body-type of problem changes considerably with the introduction of a longer cut-off between the bodies. In the first version of the library, the OpenMP-parallel subroutines spawn a new team of threads and distribute the function evaluations with a PARALLEL DO directive. This limits the functionality of the library as multiple concurrent calls require nested parallelism support from the OpenMP environment. Therefore, either their function evaluations will be serialized or processor oversubscription is likely to occur due to the increased number of OpenMP threads. In addition, the Hessian calculations include two explicit parallel regions that compute first the diagonal and then the off-diagonal elements of the array. Due to the barrier between the two regions, the parallelism of the calculations is not fully exploited. These issues have been addressed in the new version by first restructuring the serial code and then running the function evaluations in parallel using OpenMP tasks. Although the MPI-parallel implementation of the first version is capable of fully exploiting the task parallelism of the PNDL routines, it does not utilize the caching mechanism of the serial code and, therefore, performs some redundant function evaluations in the Hessian and Jacobian calculations. This can lead to: (a) higher execution times if the number of available processors is lower than the total number of tasks, and (b) significant energy consumption due to wasted processor cycles. Overcoming these drawbacks, which become critical as the time of a single function evaluation increases, was the primary goal of this new version. Due to the code restructure, the MPI-parallel implementation (and the OpenMP-parallel in accordance) avoids redundant calls, providing optimal performance in terms of the number of function evaluations. Another limitation of the library was that the library subroutines were collective and synchronous calls. In the new version, each MPI process can issue any number of subroutines for asynchronous execution. We introduce two library calls that provide global and local task synchronizations, similarly to the BARRIER and TASKWAIT directives of OpenMP. The new MPI-implementation is based on TORC, a new tasking library for multicore clusters [5-7]. TORC improves the portability of the software, as it relies exclusively on the POSIX-Threads and MPI programming interfaces. It allows MPI processes to utilize multiple worker threads, offering a hybrid programming and execution environment similar to MPI+OpenMP, in a completely transparent way. Finally, to further improve the usability of our software, a Python interface has been implemented on top of both the OpenMP and MPI versions of the library. This allows sequential Python codes to exploit shared and distributed memory systems. Summary of revisions: The revised code improves the performance of both parallel (OpenMP and MPI) implementations. The functionality and the user-interface of the MPI-parallel version have been extended to support the asynchronous execution of multiple PNDL calls, issued by one or multiple MPI processes. A new underlying tasking library increases portability and allows MPI processes to have multiple worker threads. For both implementations, an interface to the Python programming language has been added. Restrictions: The library uses only double precision arithmetic. The MPI implementation assumes the homogeneity of the execution environment provided by the operating system. Specifically, the processes of a single MPI application must have identical address space and a user function resides at the same virtual address. In addition, address space layout randomization should not be used for the application. Unusual features: The software takes into account bound constraints, in the sense that only feasible points are used to evaluate the derivatives, and given the level of the desired accuracy, the proper formula is automatically employed. Running time: Running time depends on the function's complexity. The test run took 23 ms for the serial distribution, 25 ms for the OpenMP with 2 threads, 53 ms and 1.01 s for the MPI parallel distribution using 2 threads and 2 processes respectively and yield-time for idle workers equal to 10 ms. References: [1] P. Angelikopoulos, C. Paradimitriou, P. Koumoutsakos, Bayesian uncertainty quantification and propagation in molecular dynamics simulations: a high performance computing framework, J. Chem. Phys 137 (14). [2] H.P. Flath, L.C. Wilcox, V. Akcelik, J. Hill, B. van Bloemen Waanders, O. Ghattas, Fast algorithms for Bayesian uncertainty quantification in large-scale linear inverse problems based on low-rank partial Hessian approximations, SIAM J. Sci. Comput. 33 (1) (2011) 407-432. [3] M. Girolami, B. Calderhead, Riemann manifold Langevin and Hamiltonian Monte Carlo methods, J. R. Stat. Soc. Ser. B (Stat. Methodol.) 73 (2) (2011) 123-214. [4] P. Angelikopoulos, C. Paradimitriou, P. Koumoutsakos, Data driven, predictive molecular dynamics for nanoscale flow simulations under uncertainty, J. Phys. Chem. B 117 (47) (2013) 14808-14816. [5] P.E. Hadjidoukas, E. Lappas, V.V. Dimakopoulos, A runtime library for platform-independent task parallelism, in: PDP, IEEE, 2012, pp. 229-236. [6] C. Voglis, P.E. Hadjidoukas, D.G. Papageorgiou, I. Lagaris, A parallel hybrid optimization algorithm for fitting interatomic potentials, Appl. Soft Comput. 13 (12) (2013) 4481-4492. [7] P.E. Hadjidoukas, C. Voglis, V.V. Dimakopoulos, I. Lagaris, D.G. Papageorgiou, Supporting adaptive and irregular parallelism for non-linear numerical optimization, Appl. Math. Comput. 231 (2014) 544-559.

Petascale Simulation Initiative Tech Base: FY2007 Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

May, J; Chen, R; Jefferson, D

The Petascale Simulation Initiative began as an LDRD project in the middle of Fiscal Year 2004. The goal of the project was to develop techniques to allow large-scale scientific simulation applications to better exploit the massive parallelism that will come with computers running at petaflops per second. One of the major products of this work was the design and prototype implementation of a programming model and a runtime system that lets applications extend data-parallel applications to use task parallelism. By adopting task parallelism, applications can use processing resources more flexibly, exploit multiple forms of parallelism, and support more sophisticated multiscalemore » and multiphysics models. Our programming model was originally called the Symponents Architecture but is now known as Cooperative Parallelism, and the runtime software that supports it is called Coop. (However, we sometimes refer to the programming model as Coop for brevity.) We have documented the programming model and runtime system in a submitted conference paper [1]. This report focuses on the specific accomplishments of the Cooperative Parallelism project (as we now call it) under Tech Base funding in FY2007. Development and implementation of the model under LDRD funding alone proceeded to the point of demonstrating a large-scale materials modeling application using Coop on more than 1300 processors by the end of FY2006. Beginning in FY2007, the project received funding from both LDRD and the Computation Directorate Tech Base program. Later in the year, after the three-year term of the LDRD funding ended, the ASC program supported the project with additional funds. The goal of the Tech Base effort was to bring Coop from a prototype to a production-ready system that a variety of LLNL users could work with. Specifically, the major tasks that we planned for the project were: (1) Port SARS [former name of the Coop runtime system] to another LLNL platform, probably Thunder or Peloton (depending on when Peloton becomes available); (2) Improve SARS's robustness and ease-of-use, and develop user documentation; and (3) Work with LLNL code teams to help them determine how Symponents could benefit their applications. The original funding request was $296,000 for the year, and we eventually received $252,000. The remainder of this report describes our efforts and accomplishments for each of the goals listed above.« less

PVM Wrapper

NASA Technical Reports Server (NTRS)

Katz, Daniel

2004-01-01

PVM Wrapper is a software library that makes it possible for code that utilizes the Parallel Virtual Machine (PVM) software library to run using the message-passing interface (MPI) software library, without needing to rewrite the entire code. PVM and MPI are the two most common software libraries used for applications that involve passing of messages among parallel computers. Since about 1996, MPI has been the de facto standard. Codes written when PVM was popular often feature patterns of {"initsend," "pack," "send"} and {"receive," "unpack"} calls. In many cases, these calls are not contiguous and one set of calls may even exist over multiple subroutines. These characteristics make it difficult to obtain equivalent functionality via a single MPI "send" call. Because PVM Wrapper is written to run with MPI- 1.2, some PVM functions are not permitted and must be replaced - a task that requires some programming expertise. The "pvm_spawn" and "pvm_parent" function calls are not replaced, but a programmer can use "mpirun" and knowledge of the ranks of parent and child tasks with supplied macroinstructions to enable execution of codes that use "pvm_spawn" and "pvm_parent."

Paradigms and strategies for scientific computing on distributed memory concurrent computers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Foster, I.T.; Walker, D.W.

1994-06-01

In this work we examine recent advances in parallel languages and abstractions that have the potential for improving the programmability and maintainability of large-scale, parallel, scientific applications running on high performance architectures and networks. This paper focuses on Fortran M, a set of extensions to Fortran 77 that supports the modular design of message-passing programs. We describe the Fortran M implementation of a particle-in-cell (PIC) plasma simulation application, and discuss issues in the optimization of the code. The use of two other methodologies for parallelizing the PIC application are considered. The first is based on the shared object abstraction asmore » embodied in the Orca language. The second approach is the Split-C language. In Fortran M, Orca, and Split-C the ability of the programmer to control the granularity of communication is important is designing an efficient implementation.« less

Frequent Statement and Dereference Elimination for Imperative and Object-Oriented Distributed Programs

PubMed Central

El-Zawawy, Mohamed A.

2014-01-01

This paper introduces new approaches for the analysis of frequent statement and dereference elimination for imperative and object-oriented distributed programs running on parallel machines equipped with hierarchical memories. The paper uses languages whose address spaces are globally partitioned. Distributed programs allow defining data layout and threads writing to and reading from other thread memories. Three type systems (for imperative distributed programs) are the tools of the proposed techniques. The first type system defines for every program point a set of calculated (ready) statements and memory accesses. The second type system uses an enriched version of types of the first type system and determines which of the ready statements and memory accesses are used later in the program. The third type system uses the information gather so far to eliminate unnecessary statement computations and memory accesses (the analysis of frequent statement and dereference elimination). Extensions to these type systems are also presented to cover object-oriented distributed programs. Two advantages of our work over related work are the following. The hierarchical style of concurrent parallel computers is similar to the memory model used in this paper. In our approach, each analysis result is assigned a type derivation (serves as a correctness proof). PMID:24892098

User's Guide for TOUGH2-MP - A Massively Parallel Version of the TOUGH2 Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Earth Sciences Division; Zhang, Keni; Zhang, Keni

TOUGH2-MP is a massively parallel (MP) version of the TOUGH2 code, designed for computationally efficient parallel simulation of isothermal and nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. In recent years, computational requirements have become increasingly intensive in large or highly nonlinear problems for applications in areas such as radioactive waste disposal, CO2 geological sequestration, environmental assessment and remediation, reservoir engineering, and groundwater hydrology. The primary objective of developing the parallel-simulation capability is to significantly improve the computational performance of the TOUGH2 family of codes. The particular goal for the parallel simulator ismore » to achieve orders-of-magnitude improvement in computational time for models with ever-increasing complexity. TOUGH2-MP is designed to perform parallel simulation on multi-CPU computational platforms. An earlier version of TOUGH2-MP (V1.0) was based on the TOUGH2 Version 1.4 with EOS3, EOS9, and T2R3D modules, a software previously qualified for applications in the Yucca Mountain project, and was designed for execution on CRAY T3E and IBM SP supercomputers. The current version of TOUGH2-MP (V2.0) includes all fluid property modules of the standard version TOUGH2 V2.0. It provides computationally efficient capabilities using supercomputers, Linux clusters, or multi-core PCs, and also offers many user-friendly features. The parallel simulator inherits all process capabilities from V2.0 together with additional capabilities for handling fractured media from V1.4. This report provides a quick starting guide on how to set up and run the TOUGH2-MP program for users with a basic knowledge of running the (standard) version TOUGH2 code, The report also gives a brief technical description of the code, including a discussion of parallel methodology, code structure, as well as mathematical and numerical methods used. To familiarize users with the parallel code, illustrative sample problems are presented.« less

A Concurrent Implementation of the Cascade-Correlation Algorithm, Using the Time Warp Operating System

NASA Technical Reports Server (NTRS)

Springer, P.

1993-01-01

This paper discusses the method in which the Cascade-Correlation algorithm was parallelized in such a way that it could be run using the Time Warp Operating System (TWOS). TWOS is a special purpose operating system designed to run parellel discrete event simulations with maximum efficiency on parallel or distributed computers.

Implementing the PM Programming Language using MPI and OpenMP - a New Tool for Programming Geophysical Models on Parallel Systems

NASA Astrophysics Data System (ADS)

Bellerby, Tim

2015-04-01

PM (Parallel Models) is a new parallel programming language specifically designed for writing environmental and geophysical models. The language is intended to enable implementers to concentrate on the science behind the model rather than the details of running on parallel hardware. At the same time PM leaves the programmer in control - all parallelisation is explicit and the parallel structure of any given program may be deduced directly from the code. This paper describes a PM implementation based on the Message Passing Interface (MPI) and Open Multi-Processing (OpenMP) standards, looking at issues involved with translating the PM parallelisation model to MPI/OpenMP protocols and considering performance in terms of the competing factors of finer-grained parallelisation and increased communication overhead. In order to maximise portability, the implementation stays within the MPI 1.3 standard as much as possible, with MPI-2 MPI-IO file handling the only significant exception. Moreover, it does not assume a thread-safe implementation of MPI. PM adopts a two-tier abstract representation of parallel hardware. A PM processor is a conceptual unit capable of efficiently executing a set of language tasks, with a complete parallel system consisting of an abstract N-dimensional array of such processors. PM processors may map to single cores executing tasks using cooperative multi-tasking, to multiple cores or even to separate processing nodes, efficiently sharing tasks using algorithms such as work stealing. While tasks may move between hardware elements within a PM processor, they may not move between processors without specific programmer intervention. Tasks are assigned to processors using a nested parallelism approach, building on ideas from Reyes et al. (2009). The main program owns all available processors. When the program enters a parallel statement then either processors are divided out among the newly generated tasks (number of new tasks < number of processors) or tasks are divided out among the available processors (number of tasks > number of processors). Nested parallel statements may further subdivide the processor set owned by a given task. Tasks or processors are distributed evenly by default, but uneven distributions are possible under programmer control. It is also possible to explicitly enable child tasks to migrate within the processor set owned by their parent task, reducing load unbalancing at the potential cost of increased inter-processor message traffic. PM incorporates some programming structures from the earlier MIST language presented at a previous EGU General Assembly, while adopting a significantly different underlying parallelisation model and type system. PM code is available at www.pm-lang.org under an unrestrictive MIT license. Reference Ruymán Reyes, Antonio J. Dorta, Francisco Almeida, Francisco de Sande, 2009. Automatic Hybrid MPI+OpenMP Code Generation with llc, Recent Advances in Parallel Virtual Machine and Message Passing Interface, Lecture Notes in Computer Science Volume 5759, 185-195

Reduze - Feynman integral reduction in C++

NASA Astrophysics Data System (ADS)

Studerus, C.

2010-07-01

Reduze is a computer program for reducing Feynman integrals to master integrals employing a Laporta algorithm. The program is written in C++ and uses classes provided by the GiNaC library to perform the simplifications of the algebraic prefactors in the system of equations. Reduze offers the possibility to run reductions in parallel. Program summaryProgram title:Reduze Catalogue identifier: AEGE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:: yes No. of lines in distributed program, including test data, etc.: 55 433 No. of bytes in distributed program, including test data, etc.: 554 866 Distribution format: tar.gz Programming language: C++ Computer: All Operating system: Unix/Linux Number of processors used: The number of processors is problem dependent. More than one possible but not arbitrary many. RAM: Depends on the complexity of the system. Classification: 4.4, 5 External routines: CLN ( http://www.ginac.de/CLN/), GiNaC ( http://www.ginac.de/) Nature of problem: Solving large systems of linear equations with Feynman integrals as unknowns and rational polynomials as prefactors. Solution method: Using a Gauss/Laporta algorithm to solve the system of equations. Restrictions: Limitations depend on the complexity of the system (number of equations, number of kinematic invariants). Running time: Depends on the complexity of the system.

PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lichtner, Peter C.; Hammond, Glenn E.; Lu, Chuan

PFLOTRAN solves a system of generally nonlinear partial differential equations describing multi-phase, multicomponent and multiscale reactive flow and transport in porous materials. The code is designed to run on massively parallel computing architectures as well as workstations and laptops (e.g. Hammond et al., 2011). Parallelization is achieved through domain decomposition using the PETSc (Portable Extensible Toolkit for Scientific Computation) libraries for the parallelization framework (Balay et al., 1997). PFLOTRAN has been developed from the ground up for parallel scalability and has been run on up to 218 processor cores with problem sizes up to 2 billion degrees of freedom. Writtenmore » in object oriented Fortran 90, the code requires the latest compilers compatible with Fortran 2003. At the time of this writing this requires gcc 4.7.x, Intel 12.1.x and PGC compilers. As a requirement of running problems with a large number of degrees of freedom, PFLOTRAN allows reading input data that is too large to fit into memory allotted to a single processor core. The current limitation to the problem size PFLOTRAN can handle is the limitation of the HDF5 file format used for parallel IO to 32 bit integers. Noting that 2 32 = 4; 294; 967; 296, this gives an estimate of the maximum problem size that can be currently run with PFLOTRAN. Hopefully this limitation will be remedied in the near future.« less

START: a system for flexible analysis of hundreds of genomic signal tracks in few lines of SQL-like queries.

PubMed

Zhu, Xinjie; Zhang, Qiang; Ho, Eric Dun; Yu, Ken Hung-On; Liu, Chris; Huang, Tim H; Cheng, Alfred Sze-Lok; Kao, Ben; Lo, Eric; Yip, Kevin Y

2017-09-22

A genomic signal track is a set of genomic intervals associated with values of various types, such as measurements from high-throughput experiments. Analysis of signal tracks requires complex computational methods, which often make the analysts focus too much on the detailed computational steps rather than on their biological questions. Here we propose Signal Track Query Language (STQL) for simple analysis of signal tracks. It is a Structured Query Language (SQL)-like declarative language, which means one only specifies what computations need to be done but not how these computations are to be carried out. STQL provides a rich set of constructs for manipulating genomic intervals and their values. To run STQL queries, we have developed the Signal Track Analytical Research Tool (START, http://yiplab.cse.cuhk.edu.hk/start/ ), a system that includes a Web-based user interface and a back-end execution system. The user interface helps users select data from our database of around 10,000 commonly-used public signal tracks, manage their own tracks, and construct, store and share STQL queries. The back-end system automatically translates STQL queries into optimized low-level programs and runs them on a computer cluster in parallel. We use STQL to perform 14 representative analytical tasks. By repeating these analyses using bedtools, Galaxy and custom Python scripts, we show that the STQL solution is usually the simplest, and the parallel execution achieves significant speed-up with large data files. Finally, we describe how a biologist with minimal formal training in computer programming self-learned STQL to analyze DNA methylation data we produced from 60 pairs of hepatocellular carcinoma (HCC) samples. Overall, STQL and START provide a generic way for analyzing a large number of genomic signal tracks in parallel easily.

Performance monitoring for new phase dynamic optimization of instruction dispatch cluster configuration

DOEpatents

Balasubramonian, Rajeev [Sandy, UT; Dwarkadas, Sandhya [Rochester, NY; Albonesi, David [Ithaca, NY

2012-01-24

In a processor having multiple clusters which operate in parallel, the number of clusters in use can be varied dynamically. At the start of each program phase, the configuration option for an interval is run to determine the optimal configuration, which is used until the next phase change is detected. The optimum instruction interval is determined by starting with a minimum interval and doubling it until a low stability factor is reached.

Simple, efficient allocation of modelling runs on heterogeneous clusters with MPI

USGS Publications Warehouse

Donato, David I.

2017-01-01

In scientific modelling and computation, the choice of an appropriate method for allocating tasks for parallel processing depends on the computational setting and on the nature of the computation. The allocation of independent but similar computational tasks, such as modelling runs or Monte Carlo trials, among the nodes of a heterogeneous computational cluster is a special case that has not been specifically evaluated previously. A simulation study shows that a method of on-demand (that is, worker-initiated) pulling from a bag of tasks in this case leads to reliably short makespans for computational jobs despite heterogeneity both within and between cluster nodes. A simple reference implementation in the C programming language with the Message Passing Interface (MPI) is provided.

Visual Computing Environment

NASA Technical Reports Server (NTRS)

Lawrence, Charles; Putt, Charles W.

1997-01-01

The Visual Computing Environment (VCE) is a NASA Lewis Research Center project to develop a framework for intercomponent and multidisciplinary computational simulations. Many current engineering analysis codes simulate various aspects of aircraft engine operation. For example, existing computational fluid dynamics (CFD) codes can model the airflow through individual engine components such as the inlet, compressor, combustor, turbine, or nozzle. Currently, these codes are run in isolation, making intercomponent and complete system simulations very difficult to perform. In addition, management and utilization of these engineering codes for coupled component simulations is a complex, laborious task, requiring substantial experience and effort. To facilitate multicomponent aircraft engine analysis, the CFD Research Corporation (CFDRC) is developing the VCE system. This system, which is part of NASA's Numerical Propulsion Simulation System (NPSS) program, can couple various engineering disciplines, such as CFD, structural analysis, and thermal analysis. The objectives of VCE are to (1) develop a visual computing environment for controlling the execution of individual simulation codes that are running in parallel and are distributed on heterogeneous host machines in a networked environment, (2) develop numerical coupling algorithms for interchanging boundary conditions between codes with arbitrary grid matching and different levels of dimensionality, (3) provide a graphical interface for simulation setup and control, and (4) provide tools for online visualization and plotting. VCE was designed to provide a distributed, object-oriented environment. Mechanisms are provided for creating and manipulating objects, such as grids, boundary conditions, and solution data. This environment includes parallel virtual machine (PVM) for distributed processing. Users can interactively select and couple any set of codes that have been modified to run in a parallel distributed fashion on a cluster of heterogeneous workstations. A scripting facility allows users to dictate the sequence of events that make up the particular simulation.

SU-F-SPS-09: Parallel MC Kernel Calculations for VMAT Plan Improvement

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chamberlain, S; Roswell Park Cancer Institute, Buffalo, NY; French, S

Purpose: Adding kernels (small perturbations in leaf positions) to the existing apertures of VMAT control points may improve plan quality. We investigate the calculation of kernel doses using a parallelized Monte Carlo (MC) method. Methods: A clinical prostate VMAT DICOM plan was exported from Eclipse. An arbitrary control point and leaf were chosen, and a modified MLC file was created, corresponding to the leaf position offset by 0.5cm. The additional dose produced by this 0.5 cm × 0.5 cm kernel was calculated using the DOSXYZnrc component module of BEAMnrc. A range of particle history counts were run (varying from 3more » × 10{sup 6} to 3 × 10{sup 7}); each job was split among 1, 10, or 100 parallel processes. A particle count of 3 × 10{sup 6} was established as the lower range because it provided the minimal accuracy level. Results: As expected, an increase in particle counts linearly increases run time. For the lowest particle count, the time varied from 30 hours for the single-processor run, to 0.30 hours for the 100-processor run. Conclusion: Parallel processing of MC calculations in the EGS framework significantly decreases time necessary for each kernel dose calculation. Particle counts lower than 1 × 10{sup 6} have too large of an error to output accurate dose for a Monte Carlo kernel calculation. Future work will investigate increasing the number of parallel processes and optimizing run times for multiple kernel calculations.« less

Parallel 3D Multi-Stage Simulation of a Turbofan Engine

NASA Technical Reports Server (NTRS)

Turner, Mark G.; Topp, David A.

1998-01-01

A 3D multistage simulation of each component of a modern GE Turbofan engine has been made. An axisymmetric view of this engine is presented in the document. This includes a fan, booster rig, high pressure compressor rig, high pressure turbine rig and a low pressure turbine rig. In the near future, all components will be run in a single calculation for a solution of 49 blade rows. The simulation exploits the use of parallel computations by using two levels of parallelism. Each blade row is run in parallel and each blade row grid is decomposed into several domains and run in parallel. 20 processors are used for the 4 blade row analysis. The average passage approach developed by John Adamczyk at NASA Lewis Research Center has been further developed and parallelized. This is APNASA Version A. It is a Navier-Stokes solver using a 4-stage explicit Runge-Kutta time marching scheme with variable time steps and residual smoothing for convergence acceleration. It has an implicit K-E turbulence model which uses an ADI solver to factor the matrix. Between 50 and 100 explicit time steps are solved before a blade row body force is calculated and exchanged with the other blade rows. This outer iteration has been coined a "flip." Efforts have been made to make the solver linearly scaleable with the number of blade rows. Enough flips are run (between 50 and 200) so the solution in the entire machine is not changing. The K-E equations are generally solved every other explicit time step. One of the key requirements in the development of the parallel code was to make the parallel solution exactly (bit for bit) match the serial solution. This has helped isolate many small parallel bugs and guarantee the parallelization was done correctly. The domain decomposition is done only in the axial direction since the number of points axially is much larger than the other two directions. This code uses MPI for message passing. The parallel speed up of the solver portion (no 1/0 or body force calculation) for a grid which has 227 points axially.

Selecting Magnet Laminations Recipes Using the Meth-od of Sim-u-la-ted Annealing

NASA Astrophysics Data System (ADS)

Russell, A. D.; Baiod, R.; Brown, B. C.; Harding, D. J.; Martin, P. S.

1997-05-01

The Fermilab Main Injector project is building 344 dipoles using more than 7000 tons of steel. Budget and logistical constraints required that steel production, lamination stamping and magnet fabrication proceed in parallel. There were significant run-to-run variations in the magnetic properties of the steel (Martin, P.S., et al., Variations in the Steel Properties and the Excitation Characteristics of FMI Dipoles, this conference). The large lamination size (>0.5 m coil opening) resulted in variations of gap height due to differences in stress relief in the steel after stamping. To minimize magnet-to-magnet strength and field shape variations the laminations were shuffled based on the available magnetic and mechanical data and assigned to magnets using a computer program based on the method of simulated annealing. The lamination sets selected by the program have produced magnets which easily satisfy the design requirements. Variations of the average magnet gap are an order of magnitude smaller than the variations in lamination gaps. This paper discusses observed gap variations, the program structure and the strength uniformity results.

Running Parallel Discrete Event Simulators on Sierra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnes, P. D.; Jefferson, D. R.

2015-12-03

In this proposal we consider porting the ROSS/Charm++ simulator and the discrete event models that run under its control so that they run on the Sierra architecture and make efficient use of the Volta GPUs.

Novel molecular targets for kRAS downregulation: promoter G-quadruplexes

DTIC Science & Technology

2016-11-01

conditions, and described the structure as having mixed parallel/anti-parallel loops of lengths 2:8:10 in the 5’-3’ direction. Using selective small...and anti-parallel loop directionality of lengths 4:10:8 in the 5’–3’ direction, three tetrads stacked, and involving guanines in runs B, C, E, and F...a tri-stacked structure incorporating runs B, C, E and F with intervening loops of 2, 10, and 8 bases in the 5’–3’ direction. G = black circles, C

Accelerating Wright–Fisher Forward Simulations on the Graphics Processing Unit

PubMed Central

Lawrie, David S.

2017-01-01

Forward Wright–Fisher simulations are powerful in their ability to model complex demography and selection scenarios, but suffer from slow execution on the Central Processor Unit (CPU), thus limiting their usefulness. However, the single-locus Wright–Fisher forward algorithm is exceedingly parallelizable, with many steps that are so-called “embarrassingly parallel,” consisting of a vast number of individual computations that are all independent of each other and thus capable of being performed concurrently. The rise of modern Graphics Processing Units (GPUs) and programming languages designed to leverage the inherent parallel nature of these processors have allowed researchers to dramatically speed up many programs that have such high arithmetic intensity and intrinsic concurrency. The presented GPU Optimized Wright–Fisher simulation, or “GO Fish” for short, can be used to simulate arbitrary selection and demographic scenarios while running over 250-fold faster than its serial counterpart on the CPU. Even modest GPU hardware can achieve an impressive speedup of over two orders of magnitude. With simulations so accelerated, one can not only do quick parametric bootstrapping of previously estimated parameters, but also use simulated results to calculate the likelihoods and summary statistics of demographic and selection models against real polymorphism data, all without restricting the demographic and selection scenarios that can be modeled or requiring approximations to the single-locus forward algorithm for efficiency. Further, as many of the parallel programming techniques used in this simulation can be applied to other computationally intensive algorithms important in population genetics, GO Fish serves as an exciting template for future research into accelerating computation in evolution. GO Fish is part of the Parallel PopGen Package available at: http://dl42.github.io/ParallelPopGen/. PMID:28768689

Nonpreemptive run-time scheduling issues on a multitasked, multiprogrammed multiprocessor with dependencies, bidimensional tasks, folding and dynamic graphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, Allan Ray

1987-05-01

Increases in high speed hardware have mandated studies in software techniques to exploit the parallel capabilities. This thesis examines the effects a run-time scheduler has on a multiprocessor. The model consists of directed, acyclic graphs, generated from serial FORTRAN benchmark programs by the parallel compiler Parafrase. A multitasked, multiprogrammed environment is created. Dependencies are generated by the compiler. Tasks are bidimensional, i.e., they may specify both time and processor requests. Processor requests may be folded into execution time by the scheduler. The graphs may arrive at arbitrary time intervals. The general case is NP-hard, thus, a variety of heuristics aremore » examined by a simulator. Multiprogramming demonstrates a greater need for a run-time scheduler than does monoprogramming for a variety of reasons, e.g., greater stress on the processors, a larger number of independent control paths, more variety in the task parameters, etc. The dynamic critical path series of algorithms perform well. Dynamic critical volume did not add much. Unfortunately, dynamic critical path maximizes turnaround time as well as throughput. Two schedulers are presented which balance throughput and turnaround time. The first requires classification of jobs by type; the second requires selection of a ratio value which is dependent upon system parameters. 45 refs., 19 figs., 20 tabs.« less

GaAs Supercomputing: Architecture, Language, And Algorithms For Image Processing

NASA Astrophysics Data System (ADS)

Johl, John T.; Baker, Nick C.

1988-10-01

The application of high-speed GaAs processors in a parallel system matches the demanding computational requirements of image processing. The architecture of the McDonnell Douglas Astronautics Company (MDAC) vector processor is described along with the algorithms and language translator. Most image and signal processing algorithms can utilize parallel processing and show a significant performance improvement over sequential versions. The parallelization performed by this system is within each vector instruction. Since each vector has many elements, each requiring some computation, useful concurrent arithmetic operations can easily be performed. Balancing the memory bandwidth with the computation rate of the processors is an important design consideration for high efficiency and utilization. The architecture features a bus-based execution unit consisting of four to eight 32-bit GaAs RISC microprocessors running at a 200 MHz clock rate for a peak performance of 1.6 BOPS. The execution unit is connected to a vector memory with three buses capable of transferring two input words and one output word every 10 nsec. The address generators inside the vector memory perform different vector addressing modes and feed the data to the execution unit. The functions discussed in this paper include basic MATRIX OPERATIONS, 2-D SPATIAL CONVOLUTION, HISTOGRAM, and FFT. For each of these algorithms, assembly language programs were run on a behavioral model of the system to obtain performance figures.

OpenACC acceleration of an unstructured CFD solver based on a reconstructed discontinuous Galerkin method for compressible flows

DOE PAGES

Xia, Yidong; Lou, Jialin; Luo, Hong; ...

2015-02-09

Here, an OpenACC directive-based graphics processing unit (GPU) parallel scheme is presented for solving the compressible Navier–Stokes equations on 3D hybrid unstructured grids with a third-order reconstructed discontinuous Galerkin method. The developed scheme requires the minimum code intrusion and algorithm alteration for upgrading a legacy solver with the GPU computing capability at very little extra effort in programming, which leads to a unified and portable code development strategy. A face coloring algorithm is adopted to eliminate the memory contention because of the threading of internal and boundary face integrals. A number of flow problems are presented to verify the implementationmore » of the developed scheme. Timing measurements were obtained by running the resulting GPU code on one Nvidia Tesla K20c GPU card (Nvidia Corporation, Santa Clara, CA, USA) and compared with those obtained by running the equivalent Message Passing Interface (MPI) parallel CPU code on a compute node (consisting of two AMD Opteron 6128 eight-core CPUs (Advanced Micro Devices, Inc., Sunnyvale, CA, USA)). Speedup factors of up to 24× and 1.6× for the GPU code were achieved with respect to one and 16 CPU cores, respectively. The numerical results indicate that this OpenACC-based parallel scheme is an effective and extensible approach to port unstructured high-order CFD solvers to GPU computing.« less

Data Acquisition System for Multi-Frequency Radar Flight Operations Preparation

NASA Technical Reports Server (NTRS)

Leachman, Jonathan

2010-01-01

A three-channel data acquisition system was developed for the NASA Multi-Frequency Radar (MFR) system. The system is based on a commercial-off-the-shelf (COTS) industrial PC (personal computer) and two dual-channel 14-bit digital receiver cards. The decimated complex envelope representations of the three radar signals are passed to the host PC via the PCI bus, and then processed in parallel by multiple cores of the PC CPU (central processing unit). The innovation is this parallelization of the radar data processing using multiple cores of a standard COTS multi-core CPU. The data processing portion of the data acquisition software was built using autonomous program modules or threads, which can run simultaneously on different cores. A master program module calculates the optimal number of processing threads, launches them, and continually supplies each with data. The benefit of this new parallel software architecture is that COTS PCs can be used to implement increasingly complex processing algorithms on an increasing number of radar range gates and data rates. As new PCs become available with higher numbers of CPU cores, the software will automatically utilize the additional computational capacity.

Using Agent Base Models to Optimize Large Scale Network for Large System Inventories

NASA Technical Reports Server (NTRS)

Shameldin, Ramez Ahmed; Bowling, Shannon R.

2010-01-01

The aim of this paper is to use Agent Base Models (ABM) to optimize large scale network handling capabilities for large system inventories and to implement strategies for the purpose of reducing capital expenses. The models used in this paper either use computational algorithms or procedure implementations developed by Matlab to simulate agent based models in a principal programming language and mathematical theory using clusters, these clusters work as a high performance computational performance to run the program in parallel computational. In both cases, a model is defined as compilation of a set of structures and processes assumed to underlie the behavior of a network system.

Physics Incubator at Kansas State University

NASA Astrophysics Data System (ADS)

Flanders, Bret; Chakrabarti, Amitabha

Funded by a major private endowment, the physics department at Kansas State University has recently started a physics incubator program that provides support to research projects with a high probability of commercial application. Some examples of these projects will be discussed in this talk. In a parallel effort, undergraduate physics majors and graduate students are being encouraged to work with our business school to earn an Entrepreneurship minor and a certification in Entrepreneurship. We will discuss how these efforts are promoting a ``culture change'' in the department. We will also discuss the advantages and the difficulties in running such a program in a Midwest college town.

Global Swath and Gridded Data Tiling

NASA Technical Reports Server (NTRS)

Thompson, Charles K.

2012-01-01

This software generates cylindrically projected tiles of swath-based or gridded satellite data for the purpose of dynamically generating high-resolution global images covering various time periods, scaling ranges, and colors called "tiles." It reconstructs a global image given a set of tiles covering a particular time range, scaling values, and a color table. The program is configurable in terms of tile size, spatial resolution, format of input data, location of input data (local or distributed), number of processes run in parallel, and data conditioning.

A week of SRI 2003 in San Francisco

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robinson, Art

The Eighth International Conference on Synchrotron Radiation (SRI 2003) ended its August 25-28 run at the Yerba Buena Center for the Arts in San Francisco with almost as many in attendance as at the beginning. The steady attendance was surely a tribute to the quality of the program and the excitement it generated among the more than 700 registrants who gathered for four days of plenary talks, parallel sessions, and posters, as well as facility tours of the ALS and SSRL on August 29.

ModelMate - A graphical user interface for model analysis

USGS Publications Warehouse

Banta, Edward R.

2011-01-01

ModelMate is a graphical user interface designed to facilitate use of model-analysis programs with models. This initial version of ModelMate supports one model-analysis program, UCODE_2005, and one model software program, MODFLOW-2005. ModelMate can be used to prepare input files for UCODE_2005, run UCODE_2005, and display analysis results. A link to the GW_Chart graphing program facilitates visual interpretation of results. ModelMate includes capabilities for organizing directories used with the parallel-processing capabilities of UCODE_2005 and for maintaining files in those directories to be identical to a set of files in a master directory. ModelMate can be used on its own or in conjunction with ModelMuse, a graphical user interface for MODFLOW-2005 and PHAST.

A Comparative Analysis of the Financial Incentives of Two Distinct Experience-Rating Programs.

PubMed

Tompa, Emile; McLeod, Chris; Mustard, Cam

2016-07-01

The aim of this study was to compare the association between insurance premium incentives and claim outcomes in two different workers' compensation programs. Regression models were run for claim outcomes using data from two Canadian jurisdictions with different experience-rating programs-one with prospective (British Columbia) and another with retrospective (Ontario) adjustment of premiums. Key explanatory variables were past premium adjustments. For both programs, past premium adjustments were significantly associated with claim outcomes, suggesting adjustments provided incentives for claims reduction. The magnitudes of effects in the prospective program were smaller than the retrospective one, though relative persistence of effects over time was larger. Having large and immediate employer responses to incentives may appear desirable, but insurers should consider the time required for employers to improve and sustain good practices, and create incentives that parallel such time lines.

New Parallel Algorithms for Landscape Evolution Model

NASA Astrophysics Data System (ADS)

Jin, Y.; Zhang, H.; Shi, Y.

2017-12-01

Most landscape evolution models (LEM) developed in the last two decades solve the diffusion equation to simulate the transportation of surface sediments. This numerical approach is difficult to parallelize due to the computation of drainage area for each node, which needs huge amount of communication if run in parallel. In order to overcome this difficulty, we developed two parallel algorithms for LEM with a stream net. One algorithm handles the partition of grid with traditional methods and applies an efficient global reduction algorithm to do the computation of drainage areas and transport rates for the stream net; the other algorithm is based on a new partition algorithm, which partitions the nodes in catchments between processes first, and then partitions the cells according to the partition of nodes. Both methods focus on decreasing communication between processes and take the advantage of massive computing techniques, and numerical experiments show that they are both adequate to handle large scale problems with millions of cells. We implemented the two algorithms in our program based on the widely used finite element library deal.II, so that it can be easily coupled with ASPECT.

A parallel solver for huge dense linear systems

NASA Astrophysics Data System (ADS)

Badia, J. M.; Movilla, J. L.; Climente, J. I.; Castillo, M.; Marqués, M.; Mayo, R.; Quintana-Ortí, E. S.; Planelles, J.

2011-11-01

HDSS (Huge Dense Linear System Solver) is a Fortran Application Programming Interface (API) to facilitate the parallel solution of very large dense systems to scientists and engineers. The API makes use of parallelism to yield an efficient solution of the systems on a wide range of parallel platforms, from clusters of processors to massively parallel multiprocessors. It exploits out-of-core strategies to leverage the secondary memory in order to solve huge linear systems O(100.000). The API is based on the parallel linear algebra library PLAPACK, and on its Out-Of-Core (OOC) extension POOCLAPACK. Both PLAPACK and POOCLAPACK use the Message Passing Interface (MPI) as the communication layer and BLAS to perform the local matrix operations. The API provides a friendly interface to the users, hiding almost all the technical aspects related to the parallel execution of the code and the use of the secondary memory to solve the systems. In particular, the API can automatically select the best way to store and solve the systems, depending of the dimension of the system, the number of processes and the main memory of the platform. Experimental results on several parallel platforms report high performance, reaching more than 1 TFLOP with 64 cores to solve a system with more than 200 000 equations and more than 10 000 right-hand side vectors. New version program summaryProgram title: Huge Dense System Solver (HDSS) Catalogue identifier: AEHU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHU_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 87 062 No. of bytes in distributed program, including test data, etc.: 1 069 110 Distribution format: tar.gz Programming language: Fortran90, C Computer: Parallel architectures: multiprocessors, computer clusters Operating system: Linux/Unix Has the code been vectorized or parallelized?: Yes, includes MPI primitives. RAM: Tested for up to 190 GB Classification: 6.5 External routines: MPI ( http://www.mpi-forum.org/), BLAS ( http://www.netlib.org/blas/), PLAPACK ( http://www.cs.utexas.edu/~plapack/), POOCLAPACK ( ftp://ftp.cs.utexas.edu/pub/rvdg/PLAPACK/pooclapack.ps) (code for PLAPACK and POOCLAPACK is included in the distribution). Catalogue identifier of previous version: AEHU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 533 Does the new version supersede the previous version?: Yes Nature of problem: Huge scale dense systems of linear equations, Ax=B, beyond standard LAPACK capabilities. Solution method: The linear systems are solved by means of parallelized routines based on the LU factorization, using efficient secondary storage algorithms when the available main memory is insufficient. Reasons for new version: In many applications we need to guarantee a high accuracy in the solution of very large linear systems and we can do it by using double-precision arithmetic. Summary of revisions: Version 1.1 Can be used to solve linear systems using double-precision arithmetic. New version of the initialization routine. The user can choose the kind of arithmetic and the values of several parameters of the environment. Running time: About 5 hours to solve a system with more than 200 000 equations and more than 10 000 right-hand side vectors using double-precision arithmetic on an eight-node commodity cluster with a total of 64 Intel cores.

4P: fast computing of population genetics statistics from large DNA polymorphism panels

PubMed Central

Benazzo, Andrea; Panziera, Alex; Bertorelle, Giorgio

2015-01-01

Massive DNA sequencing has significantly increased the amount of data available for population genetics and molecular ecology studies. However, the parallel computation of simple statistics within and between populations from large panels of polymorphic sites is not yet available, making the exploratory analyses of a set or subset of data a very laborious task. Here, we present 4P (parallel processing of polymorphism panels), a stand-alone software program for the rapid computation of genetic variation statistics (including the joint frequency spectrum) from millions of DNA variants in multiple individuals and multiple populations. It handles a standard input file format commonly used to store DNA variation from empirical or simulation experiments. The computational performance of 4P was evaluated using large SNP (single nucleotide polymorphism) datasets from human genomes or obtained by simulations. 4P was faster or much faster than other comparable programs, and the impact of parallel computing using multicore computers or servers was evident. 4P is a useful tool for biologists who need a simple and rapid computer program to run exploratory population genetics analyses in large panels of genomic data. It is also particularly suitable to analyze multiple data sets produced in simulation studies. Unix, Windows, and MacOs versions are provided, as well as the source code for easier pipeline implementations. PMID:25628874

The novel implicit LU-SGS parallel iterative method based on the diffusion equation of a nuclear reactor on a GPU cluster

NASA Astrophysics Data System (ADS)

Zhang, Jilin; Sha, Chaoqun; Wu, Yusen; Wan, Jian; Zhou, Li; Ren, Yongjian; Si, Huayou; Yin, Yuyu; Jing, Ya

2017-02-01

GPU not only is used in the field of graphic technology but also has been widely used in areas needing a large number of numerical calculations. In the energy industry, because of low carbon, high energy density, high duration and other characteristics, the development of nuclear energy cannot easily be replaced by other energy sources. Management of core fuel is one of the major areas of concern in a nuclear power plant, and it is directly related to the economic benefits and cost of nuclear power. The large-scale reactor core expansion equation is large and complicated, so the calculation of the diffusion equation is crucial in the core fuel management process. In this paper, we use CUDA programming technology on a GPU cluster to run the LU-SGS parallel iterative calculation against the background of the diffusion equation of the reactor. We divide one-dimensional and two-dimensional mesh into a plurality of domains, with each domain evenly distributed on the GPU blocks. A parallel collision scheme is put forward that defines the virtual boundary of the grid exchange information and data transmission by non-stop collision. Compared with the serial program, the experiment shows that GPU greatly improves the efficiency of program execution and verifies that GPU is playing a much more important role in the field of numerical calculations.

Store-operate-coherence-on-value

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Dong; Heidelberger, Philip; Kumar, Sameer

A system, method and computer program product for performing various store-operate instructions in a parallel computing environment that includes a plurality of processors and at least one cache memory device. A queue in the system receives, from a processor, a store-operate instruction that specifies under which condition a cache coherence operation is to be invoked. A hardware unit in the system runs the received store-operate instruction. The hardware unit evaluates whether a result of the running the received store-operate instruction satisfies the condition. The hardware unit invokes a cache coherence operation on a cache memory address associated with the receivedmore » store-operate instruction if the result satisfies the condition. Otherwise, the hardware unit does not invoke the cache coherence operation on the cache memory device.« less

Fortran code for SU(3) lattice gauge theory with and without MPI checkerboard parallelization

NASA Astrophysics Data System (ADS)

Berg, Bernd A.; Wu, Hao

2012-10-01

We document plain Fortran and Fortran MPI checkerboard code for Markov chain Monte Carlo simulations of pure SU(3) lattice gauge theory with the Wilson action in D dimensions. The Fortran code uses periodic boundary conditions and is suitable for pedagogical purposes and small scale simulations. For the Fortran MPI code two geometries are covered: the usual torus with periodic boundary conditions and the double-layered torus as defined in the paper. Parallel computing is performed on checkerboards of sublattices, which partition the full lattice in one, two, and so on, up to D directions (depending on the parameters set). For updating, the Cabibbo-Marinari heatbath algorithm is used. We present validations and test runs of the code. Performance is reported for a number of currently used Fortran compilers and, when applicable, MPI versions. For the parallelized code, performance is studied as a function of the number of processors. Program summary Program title: STMC2LSU3MPI Catalogue identifier: AEMJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 26666 No. of bytes in distributed program, including test data, etc.: 233126 Distribution format: tar.gz Programming language: Fortran 77 compatible with the use of Fortran 90/95 compilers, in part with MPI extensions. Computer: Any capable of compiling and executing Fortran 77 or Fortran 90/95, when needed with MPI extensions. Operating system: Red Hat Enterprise Linux Server 6.1 with OpenMPI + pgf77 11.8-0, Centos 5.3 with OpenMPI + gfortran 4.1.2, Cray XT4 with MPICH2 + pgf90 11.2-0. Has the code been vectorised or parallelized?: Yes, parallelized using MPI extensions. Number of processors used: 2 to 11664 RAM: 200 Mega bytes per process. Classification: 11.5. Nature of problem: Physics of pure SU(3) Quantum Field Theory (QFT). This is relevant for our understanding of Quantum Chromodynamics (QCD). It includes the glueball spectrum, topological properties and the deconfining phase transition of pure SU(3) QFT. For instance, Relativistic Heavy Ion Collision (RHIC) experiments at the Brookhaven National Laboratory provide evidence that quarks confined in hadrons undergo at high enough temperature and pressure a transition into a Quark-Gluon Plasma (QGP). Investigations of its thermodynamics in pure SU(3) QFT are of interest. Solution method: Markov Chain Monte Carlo (MCMC) simulations of SU(3) Lattice Gauge Theory (LGT) with the Wilson action. This is a regularization of pure SU(3) QFT on a hypercubic lattice, which allows approaching the continuum SU(3) QFT by means of Finite Size Scaling (FSS) studies. Specifically, we provide updating routines for the Cabibbo-Marinari heatbath with and without checkerboard parallelization. While the first is suitable for pedagogical purposes and small scale projects, the latter allows for efficient parallel processing. Targetting the geometry of RHIC experiments, we have implemented a Double-Layered Torus (DLT) lattice geometry, which has previously not been used in LGT MCMC simulations and enables inside and outside layers at distinct temperatures, the lower-temperature layer acting as the outside boundary for the higher-temperature layer, where the deconfinement transition goes on. Restrictions: The checkerboard partition of the lattice makes the development of measurement programs more tedious than is the case for an unpartitioned lattice. Presently, only one measurement routine for Polyakov loops is provided. Unusual features: We provide three different versions for the send/receive function of the MPI library, which work for different operating system +compiler +MPI combinations. This involves activating the correct row in the last three rows of our latmpi.par parameter file. The underlying reason is distinct buffer conventions. Running time: For a typical run using an Intel i7 processor, it takes (1.8-6) E-06 seconds to update one link of the lattice, depending on the compiler used. For example, if we do a simulation on a small (4 * 83) DLT lattice with a statistics of 221 sweeps (i.e., update the two lattice layers of 4 * (4 * 83) links each 221 times), the total CPU time needed can be 2 * 4 * (4 * 83) * 221 * 3 E-06 seconds = 1.7 minutes, where 2 — two layers of lattice 4 — four dimensions 83 * 4 — lattice size 221 — sweeps of updating 6 E-06 s mdash; average time to update one link variable. If we divide the job into 8 parallel processes, then the real time is (for negligible communication overhead) 1.7 mins / 8 = 0.2 mins.

Fatigue-induced changes in decline running.

PubMed

Mizrahi, J; Verbitsky, O; Isakov, E

2001-03-01

Study the relation between muscle fatigue during eccentric muscle contractions and kinematics of the legs in downhill running. Decline running on a treadmill was used to acquire data on shock accelerations, muscle activity and kinematics, for comparison with level running. In downhill running, local muscle fatigue is the cause of morphological muscle damage which leads to reduced attenuation of shock accelerations. Fourteen subjects ran on a treadmill above level-running anaerobic threshold speed for 30 min, in level and -4 degrees decline running. The following were monitored: metabolic fatigue by means of respiratory parameters; muscle fatigue of the quadriceps by means of elevation in myoelectric activity; and kinematic parameters including knee and ankle angles and hip vertical excursion by means of computerized videography. Data on shock transmission reported in previous studies were also used. Quadriceps fatigue develops in parallel to an increasing vertical excursion of the hip in the stance phase of running, enabled by larger dorsi flexion of the ankle rather than by increased flexion of the knee. The decrease in shock attenuation can be attributed to quadriceps muscle fatigue in parallel to increased vertical excursion of the hips.

DOE SBIR Phase-1 Report on Hybrid CPU-GPU Parallel Development of the Eulerian-Lagrangian Barracuda Multiphase Program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dr. Dale M. Snider

2011-02-28

This report gives the result from the Phase-1 work on demonstrating greater than 10x speedup of the Barracuda computer program using parallel methods and GPU processors (General-Purpose Graphics Processing Unit or Graphics Processing Unit). Phase-1 demonstrated a 12x speedup on a typical Barracuda function using the GPU processor. The problem test case used about 5 million particles and 250,000 Eulerian grid cells. The relative speedup, compared to a single CPU, increases with increased number of particles giving greater than 12x speedup. Phase-1 work provided a path for reformatting data structure modifications to give good parallel performance while keeping a friendlymore » environment for new physics development and code maintenance. The implementation of data structure changes will be in Phase-2. Phase-1 laid the ground work for the complete parallelization of Barracuda in Phase-2, with the caveat that implemented computer practices for parallel programming done in Phase-1 gives immediate speedup in the current Barracuda serial running code. The Phase-1 tasks were completed successfully laying the frame work for Phase-2. The detailed results of Phase-1 are within this document. In general, the speedup of one function would be expected to be higher than the speedup of the entire code because of I/O functions and communication between the algorithms. However, because one of the most difficult Barracuda algorithms was parallelized in Phase-1 and because advanced parallelization methods and proposed parallelization optimization techniques identified in Phase-1 will be used in Phase-2, an overall Barracuda code speedup (relative to a single CPU) is expected to be greater than 10x. This means that a job which takes 30 days to complete will be done in 3 days. Tasks completed in Phase-1 are: Task 1: Profile the entire Barracuda code and select which subroutines are to be parallelized (See Section Choosing a Function to Accelerate) Task 2: Select a GPU consultant company and jointly parallelize subroutines (CPFD chose the small business EMPhotonics for the Phase-1 the technical partner. See Section Technical Objective and Approach) Task 3: Integrate parallel subroutines into Barracuda (See Section Results from Phase-1 and its subsections) Task 4: Testing, refinement, and optimization of parallel methodology (See Section Results from Phase-1 and Section Result Comparison Program) Task 5: Integrate Phase-1 parallel subroutines into Barracuda and release (See Section Results from Phase-1 and its subsections) Task 6: Roadmap of Phase-2 (See Section Plan for Phase-2) With the completion of Phase 1 we have the base understanding to completely parallelize Barracuda. An overview of the work to move Barracuda to a parallelized code is given in Plan for Phase-2.« less

Scalable parallel communications

NASA Technical Reports Server (NTRS)

Maly, K.; Khanna, S.; Overstreet, C. M.; Mukkamala, R.; Zubair, M.; Sekhar, Y. S.; Foudriat, E. C.

1992-01-01

Coarse-grain parallelism in networking (that is, the use of multiple protocol processors running replicated software sending over several physical channels) can be used to provide gigabit communications for a single application. Since parallel network performance is highly dependent on real issues such as hardware properties (e.g., memory speeds and cache hit rates), operating system overhead (e.g., interrupt handling), and protocol performance (e.g., effect of timeouts), we have performed detailed simulations studies of both a bus-based multiprocessor workstation node (based on the Sun Galaxy MP multiprocessor) and a distributed-memory parallel computer node (based on the Touchstone DELTA) to evaluate the behavior of coarse-grain parallelism. Our results indicate: (1) coarse-grain parallelism can deliver multiple 100 Mbps with currently available hardware platforms and existing networking protocols (such as Transmission Control Protocol/Internet Protocol (TCP/IP) and parallel Fiber Distributed Data Interface (FDDI) rings); (2) scale-up is near linear in n, the number of protocol processors, and channels (for small n and up to a few hundred Mbps); and (3) since these results are based on existing hardware without specialized devices (except perhaps for some simple modifications of the FDDI boards), this is a low cost solution to providing multiple 100 Mbps on current machines. In addition, from both the performance analysis and the properties of these architectures, we conclude: (1) multiple processors providing identical services and the use of space division multiplexing for the physical channels can provide better reliability than monolithic approaches (it also provides graceful degradation and low-cost load balancing); (2) coarse-grain parallelism supports running several transport protocols in parallel to provide different types of service (for example, one TCP handles small messages for many users, other TCP's running in parallel provide high bandwidth service to a single application); and (3) coarse grain parallelism will be able to incorporate many future improvements from related work (e.g., reduced data movement, fast TCP, fine-grain parallelism) also with near linear speed-ups.

Identifying the Root Causes of Wait States in Large-Scale Parallel Applications

DOE PAGES

Böhme, David; Geimer, Markus; Arnold, Lukas; ...

2016-07-20

Driven by growing application requirements and accelerated by current trends in microprocessor design, the number of processor cores on modern supercomputers is increasing from generation to generation. However, load or communication imbalance prevents many codes from taking advantage of the available parallelism, as delays of single processes may spread wait states across the entire machine. Moreover, when employing complex point-to-point communication patterns, wait states may propagate along far-reaching cause-effect chains that are hard to track manually and that complicate an assessment of the actual costs of an imbalance. Building on earlier work by Meira Jr. et al., we present amore » scalable approach that identifies program wait states and attributes their costs in terms of resource waste to their original cause. Ultimately, by replaying event traces in parallel both forward and backward, we can identify the processes and call paths responsible for the most severe imbalances even for runs with hundreds of thousands of processes.« less

Identifying the Root Causes of Wait States in Large-Scale Parallel Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Böhme, David; Geimer, Markus; Arnold, Lukas

Driven by growing application requirements and accelerated by current trends in microprocessor design, the number of processor cores on modern supercomputers is increasing from generation to generation. However, load or communication imbalance prevents many codes from taking advantage of the available parallelism, as delays of single processes may spread wait states across the entire machine. Moreover, when employing complex point-to-point communication patterns, wait states may propagate along far-reaching cause-effect chains that are hard to track manually and that complicate an assessment of the actual costs of an imbalance. Building on earlier work by Meira Jr. et al., we present amore » scalable approach that identifies program wait states and attributes their costs in terms of resource waste to their original cause. Ultimately, by replaying event traces in parallel both forward and backward, we can identify the processes and call paths responsible for the most severe imbalances even for runs with hundreds of thousands of processes.« less

Real-world hydrologic assessment of a fully-distributed hydrological model in a parallel computing environment

NASA Astrophysics Data System (ADS)

Vivoni, Enrique R.; Mascaro, Giuseppe; Mniszewski, Susan; Fasel, Patricia; Springer, Everett P.; Ivanov, Valeriy Y.; Bras, Rafael L.

2011-10-01

SummaryA major challenge in the use of fully-distributed hydrologic models has been the lack of computational capabilities for high-resolution, long-term simulations in large river basins. In this study, we present the parallel model implementation and real-world hydrologic assessment of the Triangulated Irregular Network (TIN)-based Real-time Integrated Basin Simulator (tRIBS). Our parallelization approach is based on the decomposition of a complex watershed using the channel network as a directed graph. The resulting sub-basin partitioning divides effort among processors and handles hydrologic exchanges across boundaries. Through numerical experiments in a set of nested basins, we quantify parallel performance relative to serial runs for a range of processors, simulation complexities and lengths, and sub-basin partitioning methods, while accounting for inter-run variability on a parallel computing system. In contrast to serial simulations, the parallel model speed-up depends on the variability of hydrologic processes. Load balancing significantly improves parallel speed-up with proportionally faster runs as simulation complexity (domain resolution and channel network extent) increases. The best strategy for large river basins is to combine a balanced partitioning with an extended channel network, with potential savings through a lower TIN resolution. Based on these advances, a wider range of applications for fully-distributed hydrologic models are now possible. This is illustrated through a set of ensemble forecasts that account for precipitation uncertainty derived from a statistical downscaling model.

Parallel Computational Protein Design.

PubMed

Zhou, Yichao; Donald, Bruce R; Zeng, Jianyang

2017-01-01

Computational structure-based protein design (CSPD) is an important problem in computational biology, which aims to design or improve a prescribed protein function based on a protein structure template. It provides a practical tool for real-world protein engineering applications. A popular CSPD method that guarantees to find the global minimum energy solution (GMEC) is to combine both dead-end elimination (DEE) and A* tree search algorithms. However, in this framework, the A* search algorithm can run in exponential time in the worst case, which may become the computation bottleneck of large-scale computational protein design process. To address this issue, we extend and add a new module to the OSPREY program that was previously developed in the Donald lab (Gainza et al., Methods Enzymol 523:87, 2013) to implement a GPU-based massively parallel A* algorithm for improving protein design pipeline. By exploiting the modern GPU computational framework and optimizing the computation of the heuristic function for A* search, our new program, called gOSPREY, can provide up to four orders of magnitude speedups in large protein design cases with a small memory overhead comparing to the traditional A* search algorithm implementation, while still guaranteeing the optimality. In addition, gOSPREY can be configured to run in a bounded-memory mode to tackle the problems in which the conformation space is too large and the global optimal solution cannot be computed previously. Furthermore, the GPU-based A* algorithm implemented in the gOSPREY program can be combined with the state-of-the-art rotamer pruning algorithms such as iMinDEE (Gainza et al., PLoS Comput Biol 8:e1002335, 2012) and DEEPer (Hallen et al., Proteins 81:18-39, 2013) to also consider continuous backbone and side-chain flexibility.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

NASA Astrophysics Data System (ADS)

Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

2010-12-01

Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This new version of PROFESS allows the study of larger systems with two significant changes: PROFESS is now parallelized, and the ion-electron and ion-ion terms scale quasilinearly, instead of quadratically as in PROFESS v1 (L. Hung and E.A. Carter, Chem. Phys. Lett. 475 (2009) 163). At the start of a run, PROFESS reads the various input files that describe the geometry of the system (ion positions and cell dimensions), the type of elements (defined by electron-ion pseudopotentials), the actions you want it to perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors), and the various options for the computation (such as which functionals you want it to use). Based on these inputs, PROFESS sets up a computation and performs the appropriate optimizations. Energies, forces, stresses, material geometries, and electron density configurations are some of the values that can be output throughout the optimization. New version program summaryProgram Title: PROFESS Catalogue identifier: AEBN_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBN_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 68 721 No. of bytes in distributed program, including test data, etc.: 1 708 547 Distribution format: tar.gz Programming language: Fortran 90 Computer: Intel with ifort; AMD Opteron with pathf90 Operating system: Linux Has the code been vectorized or parallelized?: Yes. Parallelization is implemented through domain composition using MPI. RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. Classification: 7.3 External routines: FFTW 2.1.5 ( http://www.fftw.org) Catalogue identifier of previous version: AEBN_v1_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 839 Does the new version supersede the previous version?: Yes Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ˜10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ˜50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ˜40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Reasons for new version: To allow much larger systems to be simulated using PROFESS. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website ( http://www.princeton.edu/mae/people/faculty/carter/homepage/research/localpseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test example provided with the code takes less than a second to run. Timing results for large scale problems are given in the PROFESS paper and Ref. [1].

Passing in Command Line Arguments and Parallel Cluster/Multicore Batching in R with batch.

PubMed

Hoffmann, Thomas J

2011-03-01

It is often useful to rerun a command line R script with some slight change in the parameters used to run it - a new set of parameters for a simulation, a different dataset to process, etc. The R package batch provides a means to pass in multiple command line options, including vectors of values in the usual R format, easily into R. The same script can be setup to run things in parallel via different command line arguments. The R package batch also provides a means to simplify this parallel batching by allowing one to use R and an R-like syntax for arguments to spread a script across a cluster or local multicore/multiprocessor computer, with automated syntax for several popular cluster types. Finally it provides a means to aggregate the results together of multiple processes run on a cluster.

Crashworthiness simulations with DYNA3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schauer, D.A.; Hoover, C.G.; Kay, G.J.

1996-04-01

Current progress in parallel algorithm research and applications in vehicle crash simulation is described for the explicit, finite element algorithms in DYNA3D. Problem partitioning methods and parallel algorithms for contact at material interfaces are the two challenging algorithm research problems that are addressed. Two prototype parallel contact algorithms have been developed for treating the cases of local and arbitrary contact. Demonstration problems for local contact are crashworthiness simulations with 222 locally defined contact surfaces and a vehicle/barrier collision modeled with arbitrary contact. A simulation of crash tests conducted for a vehicle impacting a U-channel small sign post embedded in soilmore » has been run on both the serial and parallel versions of DYNA3D. A significant reduction in computational time has been observed when running these problems on the parallel version. However, to achieve maximum efficiency, complex problems must be appropriately partitioned, especially when contact dominates the computation.« less

Facilitating arrhythmia simulation: the method of quantitative cellular automata modeling and parallel running

PubMed Central

Zhu, Hao; Sun, Yan; Rajagopal, Gunaretnam; Mondry, Adrian; Dhar, Pawan

2004-01-01

Background Many arrhythmias are triggered by abnormal electrical activity at the ionic channel and cell level, and then evolve spatio-temporally within the heart. To understand arrhythmias better and to diagnose them more precisely by their ECG waveforms, a whole-heart model is required to explore the association between the massively parallel activities at the channel/cell level and the integrative electrophysiological phenomena at organ level. Methods We have developed a method to build large-scale electrophysiological models by using extended cellular automata, and to run such models on a cluster of shared memory machines. We describe here the method, including the extension of a language-based cellular automaton to implement quantitative computing, the building of a whole-heart model with Visible Human Project data, the parallelization of the model on a cluster of shared memory computers with OpenMP and MPI hybrid programming, and a simulation algorithm that links cellular activity with the ECG. Results We demonstrate that electrical activities at channel, cell, and organ levels can be traced and captured conveniently in our extended cellular automaton system. Examples of some ECG waveforms simulated with a 2-D slice are given to support the ECG simulation algorithm. A performance evaluation of the 3-D model on a four-node cluster is also given. Conclusions Quantitative multicellular modeling with extended cellular automata is a highly efficient and widely applicable method to weave experimental data at different levels into computational models. This process can be used to investigate complex and collective biological activities that can be described neither by their governing differentiation equations nor by discrete parallel computation. Transparent cluster computing is a convenient and effective method to make time-consuming simulation feasible. Arrhythmias, as a typical case, can be effectively simulated with the methods described. PMID:15339335

Comprehensive care plus creative architecture.

PubMed

Easter, James G

2005-01-01

The delivery of high-quality, comprehensive cancer care and the treatment environment go hand in hand with the patient's recovery. When the planning and design of a comprehensive cancer care program runs parallel to the operational expectations and functional standards, the building users (patients, staff, and physicians) benefit significantly. This behavioral response requires a sensitive interface during the campus master planning, architectural programming, and design phases. Each building component and user functioning along the "continuum of care" will have different expectations, programmatic needs, and design responses. This article addresses the community- and hospital-based elements of this continuum. The environment does affect the patient care and the care-giving team members. It may be a positive or, unfortunately, a negative response.

Monthly Atmospheric 13C/12C Isotopic Ratios for 11 SIO Stations (1977-2008)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keeling, R. F.; Piper, S. C.; Bollenbacher, A. F.

Stable isotopic measurements for atmospheric 13C/12C and 18O/16O at global sampling sites were initiated by Dr. C.D. Keeling and co-workers at Scripps Institution of Oceanography (SIO) in 1977. These isotopic measurements complement the continuing global atmospheric and oceanic CO2 measurements initiated by Keeling in 1957. This work is currently being continued under the direction of R.F. Keeling, who also runs a parallel program at SIO to measure changes in atmospheric O2 and Ar abundances (Scripps O2 Program). A more complete set of 13CO2 data is found online at http://scrippsco2.ucsd.edu/data/atmospheric_co2.html

Simulation of LHC events on a millions threads

NASA Astrophysics Data System (ADS)

Childers, J. T.; Uram, T. D.; LeCompte, T. J.; Papka, M. E.; Benjamin, D. P.

2015-12-01

Demand for Grid resources is expected to double during LHC Run II as compared to Run I; the capacity of the Grid, however, will not double. The HEP community must consider how to bridge this computing gap by targeting larger compute resources and using the available compute resources as efficiently as possible. Argonne's Mira, the fifth fastest supercomputer in the world, can run roughly five times the number of parallel processes that the ATLAS experiment typically uses on the Grid. We ported Alpgen, a serial x86 code, to run as a parallel application under MPI on the Blue Gene/Q architecture. By analysis of the Alpgen code, we reduced the memory footprint to allow running 64 threads per node, utilizing the four hardware threads available per core on the PowerPC A2 processor. Event generation and unweighting, typically run as independent serial phases, are coupled together in a single job in this scenario, reducing intermediate writes to the filesystem. By these optimizations, we have successfully run LHC proton-proton physics event generation at the scale of a million threads, filling two-thirds of Mira.

Plasma Physics Calculations on a Parallel Macintosh Cluster

NASA Astrophysics Data System (ADS)

Decyk, Viktor; Dauger, Dean; Kokelaar, Pieter

2000-03-01

We have constructed a parallel cluster consisting of 16 Apple Macintosh G3 computers running the MacOS, and achieved very good performance on numerically intensive, parallel plasma particle-in-cell simulations. A subset of the MPI message-passing library was implemented in Fortran77 and C. This library enabled us to port code, without modification, from other parallel processors to the Macintosh cluster. For large problems where message packets are large and relatively few in number, performance of 50-150 MFlops/node is possible, depending on the problem. This is fast enough that 3D calculations can be routinely done. Unlike Unix-based clusters, no special expertise in operating systems is required to build and run the cluster. Full details are available on our web site: http://exodus.physics.ucla.edu/appleseed/.

Plasma Physics Calculations on a Parallel Macintosh Cluster

NASA Astrophysics Data System (ADS)

Decyk, Viktor K.; Dauger, Dean E.; Kokelaar, Pieter R.

We have constructed a parallel cluster consisting of 16 Apple Macintosh G3 computers running the MacOS, and achieved very good performance on numerically intensive, parallel plasma particle-in-cell simulations. A subset of the MPI message-passing library was implemented in Fortran77 and C. This library enabled us to port code, without modification, from other parallel processors to the Macintosh cluster. For large problems where message packets are large and relatively few in number, performance of 50-150 Mflops/node is possible, depending on the problem. This is fast enough that 3D calculations can be routinely done. Unlike Unix-based clusters, no special expertise in operating systems is required to build and run the cluster. Full details are available on our web site: http://exodus.physics.ucla.edu/appleseed/.

eWaterCycle: A high resolution global hydrological model

NASA Astrophysics Data System (ADS)

van de Giesen, Nick; Bierkens, Marc; Drost, Niels; Hut, Rolf; Sutanudjaja, Edwin

2014-05-01

In 2013, the eWaterCycle project was started, which has the ambitious goal to run a high resolution global hydrological model. Starting point was the PCR-GLOBWB built by Utrecht University. The software behind this model will partially be re-engineered in order to enable to run it in a High Performance Computing (HPC) environment. The aim is to have a spatial resolution of 1km x 1km. The idea is also to run the model in real-time and forecasting mode, using data assimilation. An on-demand hydraulic model will be available for detailed flow and flood forecasting in support of navigation and disaster management. The project faces a set of scientific challenges. First, to enable the model to run in a HPC environment, model runs were analyzed to examine on which parts of the program most CPU time was spent. These parts were re-coded in Open MPI to allow for parallel processing. Different parallelization strategies are thinkable. In our case, it was decided to use watershed logic as a first step to distribute the analysis. There is rather limited recent experience with HPC in hydrology and there is much to be learned and adjusted, both on the hydrological modeling side and the computer science side. For example, an interesting early observation was that hydrological models are, due to their localized parameterization, much more memory intensive than models of sister-disciplines such as meteorology and oceanography. Because it would be deadly to have to swap information between CPU and hard drive, memory management becomes crucial. A standard Ensemble Kalman Filter (enKF) would, for example, have excessive memory demands. To circumvent these problems, an alternative to the enKF was developed that produces equivalent results. This presentation shows the most recent results from the model, including a 5km x 5km simulation and a proof of concept for the new data assimilation approach. Finally, some early ideas about financial sustainability of an operational global hydrological model are presented.

Fine-grained parallelism accelerating for RNA secondary structure prediction with pseudoknots based on FPGA.

PubMed

Xia, Fei; Jin, Guoqing

2014-06-01

PKNOTS is a most famous benchmark program and has been widely used to predict RNA secondary structure including pseudoknots. It adopts the standard four-dimensional (4D) dynamic programming (DP) method and is the basis of many variants and improved algorithms. Unfortunately, the O(N(6)) computing requirements and complicated data dependency greatly limits the usefulness of PKNOTS package with the explosion in gene database size. In this paper, we present a fine-grained parallel PKNOTS package and prototype system for accelerating RNA folding application based on FPGA chip. We adopted a series of storage optimization strategies to resolve the "Memory Wall" problem. We aggressively exploit parallel computing strategies to improve computational efficiency. We also propose several methods that collectively reduce the storage requirements for FPGA on-chip memory. To the best of our knowledge, our design is the first FPGA implementation for accelerating 4D DP problem for RNA folding application including pseudoknots. The experimental results show a factor of more than 50x average speedup over the PKNOTS-1.08 software running on a PC platform with Intel Core2 Q9400 Quad CPU for input RNA sequences. However, the power consumption of our FPGA accelerator is only about 50% of the general-purpose micro-processors.

Flexbar 3.0 - SIMD and multicore parallelization.

PubMed

Roehr, Johannes T; Dieterich, Christoph; Reinert, Knut

2017-09-15

High-throughput sequencing machines can process many samples in a single run. For Illumina systems, sequencing reads are barcoded with an additional DNA tag that is contained in the respective sequencing adapters. The recognition of barcode and adapter sequences is hence commonly needed for the analysis of next-generation sequencing data. Flexbar performs demultiplexing based on barcodes and adapter trimming for such data. The massive amounts of data generated on modern sequencing machines demand that this preprocessing is done as efficiently as possible. We present Flexbar 3.0, the successor of the popular program Flexbar. It employs now twofold parallelism: multi-threading and additionally SIMD vectorization. Both types of parallelism are used to speed-up the computation of pair-wise sequence alignments, which are used for the detection of barcodes and adapters. Furthermore, new features were included to cover a wide range of applications. We evaluated the performance of Flexbar based on a simulated sequencing dataset. Our program outcompetes other tools in terms of speed and is among the best tools in the presented quality benchmark. https://github.com/seqan/flexbar. johannes.roehr@fu-berlin.de or knut.reinert@fu-berlin.de. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Running accuracy analysis of a 3-RRR parallel kinematic machine considering the deformations of the links

NASA Astrophysics Data System (ADS)

Wang, Liping; Jiang, Yao; Li, Tiemin

2014-09-01

Parallel kinematic machines have drawn considerable attention and have been widely used in some special fields. However, high precision is still one of the challenges when they are used for advanced machine tools. One of the main reasons is that the kinematic chains of parallel kinematic machines are composed of elongated links that can easily suffer deformations, especially at high speeds and under heavy loads. A 3-RRR parallel kinematic machine is taken as a study object for investigating its accuracy with the consideration of the deformations of its links during the motion process. Based on the dynamic model constructed by the Newton-Euler method, all the inertia loads and constraint forces of the links are computed and their deformations are derived. Then the kinematic errors of the machine are derived with the consideration of the deformations of the links. Through further derivation, the accuracy of the machine is given in a simple explicit expression, which will be helpful to increase the calculating speed. The accuracy of this machine when following a selected circle path is simulated. The influences of magnitude of the maximum acceleration and external loads on the running accuracy of the machine are investigated. The results show that the external loads will deteriorate the accuracy of the machine tremendously when their direction coincides with the direction of the worst stiffness of the machine. The proposed method provides a solution for predicting the running accuracy of the parallel kinematic machines and can also be used in their design optimization as well as selection of suitable running parameters.

Using Parallel Processing for Problem Solving.

DTIC Science & Technology

1979-12-01

are the basic parallel proces- sing primitive . Different goals of the system can be pursued in parallel by placing them in separate activities...Language primitives are provided for manipulating running activities. Viewpoints are a generalization of context FOM -(over "*’ DD I FON 1473 ’EDITION OF I...arc the basic parallel processing primitive . Different goals of the system can be pursued in parallel by placing them in separate activities. Language

PC-CUBE: A Personal Computer Based Hypercube

NASA Technical Reports Server (NTRS)

Ho, Alex; Fox, Geoffrey; Walker, David; Snyder, Scott; Chang, Douglas; Chen, Stanley; Breaden, Matt; Cole, Terry

1988-01-01

PC-CUBE is an ensemble of IBM PCs or close compatibles connected in the hypercube topology with ordinary computer cables. Communication occurs at the rate of 115.2 K-band via the RS-232 serial links. Available for PC-CUBE is the Crystalline Operating System III (CrOS III), Mercury Operating System, CUBIX and PLOTIX which are parallel I/O and graphics libraries. A CrOS performance monitor was developed to facilitate the measurement of communication and computation time of a program and their effects on performance. Also available are CXLISP, a parallel version of the XLISP interpreter; GRAFIX, some graphics routines for the EGA and CGA; and a general execution profiler for determining execution time spent by program subroutines. PC-CUBE provides a programming environment similar to all hypercube systems running CrOS III, Mercury and CUBIX. In addition, every node (personal computer) has its own graphics display monitor and storage devices. These allow data to be displayed or stored at every processor, which has much instructional value and enables easier debugging of applications. Some application programs which are taken from the book Solving Problems on Concurrent Processors (Fox 88) were implemented with graphics enhancement on PC-CUBE. The applications range from solving the Mandelbrot set, Laplace equation, wave equation, long range force interaction, to WaTor, an ecological simulation.

Simple and powerful visual stimulus generator.

PubMed

Kremlácek, J; Kuba, M; Kubová, Z; Vít, F

1999-02-01

We describe a cheap, simple, portable and efficient approach to visual stimulation for neurophysiology which does not need any special hardware equipment. The method based on an animation technique uses the FLI autodesk animator format. This form of the animation is replayed by a special program ('player') providing synchronisation pulses toward recording system via parallel port. The 'player is running on an IBM compatible personal computer under MS-DOS operation system and stimulus is displayed on a VGA computer monitor. Various stimuli created with this technique for visual evoked potentials (VEPs) are presented.

SMT-Aware Instantaneous Footprint Optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roy, Probir; Liu, Xu; Song, Shuaiwen

Modern architectures employ simultaneous multithreading (SMT) to increase thread-level parallelism. SMT threads share many functional units and the whole memory hierarchy of a physical core. Without a careful code design, SMT threads can easily contend with each other for these shared resources, causing severe performance degradation. Minimizing SMT thread contention for HPC applications running on dedicated platforms is very challenging, because they usually spawn threads within Single Program Multiple Data (SPMD) models. To address this important issue, we introduce a simple scheme for SMT-aware code optimization, which aims to reduce the memory contention across SMT threads.

Programming distributed medical applications with XWCH2.

PubMed

Ben Belgacem, Mohamed; Niinimaki, Marko; Abdennadher, Nabil

2010-01-01

Many medical applications utilise distributed/parallel computing in order to cope with demands of large data or computing power requirements. In this paper, we present a new version of the XtremWeb-CH (XWCH) platform, and demonstrate two medical applications that run on XWCH. The platform is versatile in a way that it supports direct communication between tasks. When tasks cannot communicate directly, warehouses are used as intermediary nodes between "producer" and "consumer" tasks. New features have been developed to provide improved support for writing powerfull distributed applications using an easy API.

Tanana River Monitoring and Research Program: Relationships Among Bank Recession, Vegetation, Soils, Sediments and Permafrost on the Tanana River Near Fairbanks, Alaska.

DTIC Science & Technology

1984-07-01

field book for scale). Figure 2 (cont’d). Figure 3. Upstream portion of reach 2, 9 May 1980; USGS gauging station (A) and the approximate location...eral information was taken from maps, and site-specific data were obtained from the logs of wells drilled by the Corps of Engineers. The well log data...were drilled along or near this route, which runs approximately parallel to the bank, but not near the riverbank aL most locations (Fig. 1). The

P-Hint-Hunt: a deep parallelized whole genome DNA methylation detection tool.

PubMed

Peng, Shaoliang; Yang, Shunyun; Gao, Ming; Liao, Xiangke; Liu, Jie; Yang, Canqun; Wu, Chengkun; Yu, Wenqiang

2017-03-14

The increasing studies have been conducted using whole genome DNA methylation detection as one of the most important part of epigenetics research to find the significant relationships among DNA methylation and several typical diseases, such as cancers and diabetes. In many of those studies, mapping the bisulfite treated sequence to the whole genome has been the main method to study DNA cytosine methylation. However, today's relative tools almost suffer from inaccuracies and time-consuming problems. In our study, we designed a new DNA methylation prediction tool ("Hint-Hunt") to solve the problem. By having an optimal complex alignment computation and Smith-Waterman matrix dynamic programming, Hint-Hunt could analyze and predict the DNA methylation status. But when Hint-Hunt tried to predict DNA methylation status with large-scale dataset, there are still slow speed and low temporal-spatial efficiency problems. In order to solve the problems of Smith-Waterman dynamic programming and low temporal-spatial efficiency, we further design a deep parallelized whole genome DNA methylation detection tool ("P-Hint-Hunt") on Tianhe-2 (TH-2) supercomputer. To the best of our knowledge, P-Hint-Hunt is the first parallel DNA methylation detection tool with a high speed-up to process large-scale dataset, and could run both on CPU and Intel Xeon Phi coprocessors. Moreover, we deploy and evaluate Hint-Hunt and P-Hint-Hunt on TH-2 supercomputer in different scales. The experimental results illuminate our tools eliminate the deviation caused by bisulfite treatment in mapping procedure and the multi-level parallel program yields a 48 times speed-up with 64 threads. P-Hint-Hunt gain a deep acceleration on CPU and Intel Xeon Phi heterogeneous platform, which gives full play of the advantages of multi-cores (CPU) and many-cores (Phi).

Application of the Linux cluster for exhaustive window haplotype analysis using the FBAT and Unphased programs.

PubMed

Mishima, Hiroyuki; Lidral, Andrew C; Ni, Jun

2008-05-28

Genetic association studies have been used to map disease-causing genes. A newly introduced statistical method, called exhaustive haplotype association study, analyzes genetic information consisting of different numbers and combinations of DNA sequence variations along a chromosome. Such studies involve a large number of statistical calculations and subsequently high computing power. It is possible to develop parallel algorithms and codes to perform the calculations on a high performance computing (HPC) system. However, most existing commonly-used statistic packages for genetic studies are non-parallel versions. Alternatively, one may use the cutting-edge technology of grid computing and its packages to conduct non-parallel genetic statistical packages on a centralized HPC system or distributed computing systems. In this paper, we report the utilization of a queuing scheduler built on the Grid Engine and run on a Rocks Linux cluster for our genetic statistical studies. Analysis of both consecutive and combinational window haplotypes was conducted by the FBAT (Laird et al., 2000) and Unphased (Dudbridge, 2003) programs. The dataset consisted of 26 loci from 277 extended families (1484 persons). Using the Rocks Linux cluster with 22 compute-nodes, FBAT jobs performed about 14.4-15.9 times faster, while Unphased jobs performed 1.1-18.6 times faster compared to the accumulated computation duration. Execution of exhaustive haplotype analysis using non-parallel software packages on a Linux-based system is an effective and efficient approach in terms of cost and performance.

Application of the Linux cluster for exhaustive window haplotype analysis using the FBAT and Unphased programs

PubMed Central

Mishima, Hiroyuki; Lidral, Andrew C; Ni, Jun

2008-01-01

Background Genetic association studies have been used to map disease-causing genes. A newly introduced statistical method, called exhaustive haplotype association study, analyzes genetic information consisting of different numbers and combinations of DNA sequence variations along a chromosome. Such studies involve a large number of statistical calculations and subsequently high computing power. It is possible to develop parallel algorithms and codes to perform the calculations on a high performance computing (HPC) system. However, most existing commonly-used statistic packages for genetic studies are non-parallel versions. Alternatively, one may use the cutting-edge technology of grid computing and its packages to conduct non-parallel genetic statistical packages on a centralized HPC system or distributed computing systems. In this paper, we report the utilization of a queuing scheduler built on the Grid Engine and run on a Rocks Linux cluster for our genetic statistical studies. Results Analysis of both consecutive and combinational window haplotypes was conducted by the FBAT (Laird et al., 2000) and Unphased (Dudbridge, 2003) programs. The dataset consisted of 26 loci from 277 extended families (1484 persons). Using the Rocks Linux cluster with 22 compute-nodes, FBAT jobs performed about 14.4–15.9 times faster, while Unphased jobs performed 1.1–18.6 times faster compared to the accumulated computation duration. Conclusion Execution of exhaustive haplotype analysis using non-parallel software packages on a Linux-based system is an effective and efficient approach in terms of cost and performance. PMID:18541045

Parallel Markov chain Monte Carlo - bridging the gap to high-performance Bayesian computation in animal breeding and genetics.

PubMed

Wu, Xiao-Lin; Sun, Chuanyu; Beissinger, Timothy M; Rosa, Guilherme Jm; Weigel, Kent A; Gatti, Natalia de Leon; Gianola, Daniel

2012-09-25

Most Bayesian models for the analysis of complex traits are not analytically tractable and inferences are based on computationally intensive techniques. This is true of Bayesian models for genome-enabled selection, which uses whole-genome molecular data to predict the genetic merit of candidate animals for breeding purposes. In this regard, parallel computing can overcome the bottlenecks that can arise from series computing. Hence, a major goal of the present study is to bridge the gap to high-performance Bayesian computation in the context of animal breeding and genetics. Parallel Monte Carlo Markov chain algorithms and strategies are described in the context of animal breeding and genetics. Parallel Monte Carlo algorithms are introduced as a starting point including their applications to computing single-parameter and certain multiple-parameter models. Then, two basic approaches for parallel Markov chain Monte Carlo are described: one aims at parallelization within a single chain; the other is based on running multiple chains, yet some variants are discussed as well. Features and strategies of the parallel Markov chain Monte Carlo are illustrated using real data, including a large beef cattle dataset with 50K SNP genotypes. Parallel Markov chain Monte Carlo algorithms are useful for computing complex Bayesian models, which does not only lead to a dramatic speedup in computing but can also be used to optimize model parameters in complex Bayesian models. Hence, we anticipate that use of parallel Markov chain Monte Carlo will have a profound impact on revolutionizing the computational tools for genomic selection programs.

Parallel Markov chain Monte Carlo - bridging the gap to high-performance Bayesian computation in animal breeding and genetics

PubMed Central

2012-01-01

Background Most Bayesian models for the analysis of complex traits are not analytically tractable and inferences are based on computationally intensive techniques. This is true of Bayesian models for genome-enabled selection, which uses whole-genome molecular data to predict the genetic merit of candidate animals for breeding purposes. In this regard, parallel computing can overcome the bottlenecks that can arise from series computing. Hence, a major goal of the present study is to bridge the gap to high-performance Bayesian computation in the context of animal breeding and genetics. Results Parallel Monte Carlo Markov chain algorithms and strategies are described in the context of animal breeding and genetics. Parallel Monte Carlo algorithms are introduced as a starting point including their applications to computing single-parameter and certain multiple-parameter models. Then, two basic approaches for parallel Markov chain Monte Carlo are described: one aims at parallelization within a single chain; the other is based on running multiple chains, yet some variants are discussed as well. Features and strategies of the parallel Markov chain Monte Carlo are illustrated using real data, including a large beef cattle dataset with 50K SNP genotypes. Conclusions Parallel Markov chain Monte Carlo algorithms are useful for computing complex Bayesian models, which does not only lead to a dramatic speedup in computing but can also be used to optimize model parameters in complex Bayesian models. Hence, we anticipate that use of parallel Markov chain Monte Carlo will have a profound impact on revolutionizing the computational tools for genomic selection programs. PMID:23009363

BONSAI Garden: Parallel knowledge discovery system for amino acid sequences

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shoudai, T.; Miyano, S.; Shinohara, A.

1995-12-31

We have developed a machine discovery system BON-SAI which receives positive and negative examples as inputs and produces as a hypothesis a pair of a decision tree over regular patterns and an alphabet indexing. This system has succeeded in discovering reasonable knowledge on transmembrane domain sequences and signal peptide sequences by computer experiments. However, when several kinds of sequences axe mixed in the data, it does not seem reasonable for a single BONSAI system to find a hypothesis of a reasonably small size with high accuracy. For this purpose, we have designed a system BONSAI Garden, in which several BONSAI`smore » and a program called Gardener run over a network in parallel, to partition the data into some number of classes together with hypotheses explaining these classes accurately.« less

CMS Readiness for Multi-Core Workload Scheduling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perez-Calero Yzquierdo, A.; Balcas, J.; Hernandez, J.

In the present run of the LHC, CMS data reconstruction and simulation algorithms benefit greatly from being executed as multiple threads running on several processor cores. The complexity of the Run 2 events requires parallelization of the code to reduce the memory-per- core footprint constraining serial execution programs, thus optimizing the exploitation of present multi-core processor architectures. The allocation of computing resources for multi-core tasks, however, becomes a complex problem in itself. The CMS workload submission infrastructure employs multi-slot partitionable pilots, built on HTCondor and GlideinWMS native features, to enable scheduling of single and multi-core jobs simultaneously. This provides amore » solution for the scheduling problem in a uniform way across grid sites running a diversity of gateways to compute resources and batch system technologies. This paper presents this strategy and the tools on which it has been implemented. The experience of managing multi-core resources at the Tier-0 and Tier-1 sites during 2015, along with the deployment phase to Tier-2 sites during early 2016 is reported. The process of performance monitoring and optimization to achieve efficient and flexible use of the resources is also described.« less

CMS readiness for multi-core workload scheduling

NASA Astrophysics Data System (ADS)

Perez-Calero Yzquierdo, A.; Balcas, J.; Hernandez, J.; Aftab Khan, F.; Letts, J.; Mason, D.; Verguilov, V.

2017-10-01

In the present run of the LHC, CMS data reconstruction and simulation algorithms benefit greatly from being executed as multiple threads running on several processor cores. The complexity of the Run 2 events requires parallelization of the code to reduce the memory-per- core footprint constraining serial execution programs, thus optimizing the exploitation of present multi-core processor architectures. The allocation of computing resources for multi-core tasks, however, becomes a complex problem in itself. The CMS workload submission infrastructure employs multi-slot partitionable pilots, built on HTCondor and GlideinWMS native features, to enable scheduling of single and multi-core jobs simultaneously. This provides a solution for the scheduling problem in a uniform way across grid sites running a diversity of gateways to compute resources and batch system technologies. This paper presents this strategy and the tools on which it has been implemented. The experience of managing multi-core resources at the Tier-0 and Tier-1 sites during 2015, along with the deployment phase to Tier-2 sites during early 2016 is reported. The process of performance monitoring and optimization to achieve efficient and flexible use of the resources is also described.

Accelerating Monte Carlo simulations with an NVIDIA ® graphics processor

NASA Astrophysics Data System (ADS)

Martinsen, Paul; Blaschke, Johannes; Künnemeyer, Rainer; Jordan, Robert

2009-10-01

Modern graphics cards, commonly used in desktop computers, have evolved beyond a simple interface between processor and display to incorporate sophisticated calculation engines that can be applied to general purpose computing. The Monte Carlo algorithm for modelling photon transport in turbid media has been implemented on an NVIDIA ® 8800 GT graphics card using the CUDA toolkit. The Monte Carlo method relies on following the trajectory of millions of photons through the sample, often taking hours or days to complete. The graphics-processor implementation, processing roughly 110 million scattering events per second, was found to run more than 70 times faster than a similar, single-threaded implementation on a 2.67 GHz desktop computer. Program summaryProgram title: Phoogle-C/Phoogle-G Catalogue identifier: AEEB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 51 264 No. of bytes in distributed program, including test data, etc.: 2 238 805 Distribution format: tar.gz Programming language: C++ Computer: Designed for Intel PCs. Phoogle-G requires a NVIDIA graphics card with support for CUDA 1.1 Operating system: Windows XP Has the code been vectorised or parallelized?: Phoogle-G is written for SIMD architectures RAM: 1 GB Classification: 21.1 External routines: Charles Karney Random number library. Microsoft Foundation Class library. NVIDA CUDA library [1]. Nature of problem: The Monte Carlo technique is an effective algorithm for exploring the propagation of light in turbid media. However, accurate results require tracing the path of many photons within the media. The independence of photons naturally lends the Monte Carlo technique to implementation on parallel architectures. Generally, parallel computing can be expensive, but recent advances in consumer grade graphics cards have opened the possibility of high-performance desktop parallel-computing. Solution method: In this pair of programmes we have implemented the Monte Carlo algorithm described by Prahl et al. [2] for photon transport in infinite scattering media to compare the performance of two readily accessible architectures: a standard desktop PC and a consumer grade graphics card from NVIDIA. Restrictions: The graphics card implementation uses single precision floating point numbers for all calculations. Only photon transport from an isotropic point-source is supported. The graphics-card version has no user interface. The simulation parameters must be set in the source code. The desktop version has a simple user interface; however some properties can only be accessed through an ActiveX client (such as Matlab). Additional comments: The random number library used has a LGPL ( http://www.gnu.org/copyleft/lesser.html) licence. Running time: Runtime can range from minutes to months depending on the number of photons simulated and the optical properties of the medium. References:http://www.nvidia.com/object/cuda_home.html. S. Prahl, M. Keijzer, Sl. Jacques, A. Welch, SPIE Institute Series 5 (1989) 102.

Scalable load balancing for massively parallel distributed Monte Carlo particle transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Brien, M. J.; Brantley, P. S.; Joy, K. I.

2013-07-01

In order to run computer simulations efficiently on massively parallel computers with hundreds of thousands or millions of processors, care must be taken that the calculation is load balanced across the processors. Examining the workload of every processor leads to an unscalable algorithm, with run time at least as large as O(N), where N is the number of processors. We present a scalable load balancing algorithm, with run time 0(log(N)), that involves iterated processor-pair-wise balancing steps, ultimately leading to a globally balanced workload. We demonstrate scalability of the algorithm up to 2 million processors on the Sequoia supercomputer at Lawrencemore » Livermore National Laboratory. (authors)« less

Parallel ALLSPD-3D: Speeding Up Combustor Analysis Via Parallel Processing

NASA Technical Reports Server (NTRS)

Fricker, David M.

1997-01-01

The ALLSPD-3D Computational Fluid Dynamics code for reacting flow simulation was run on a set of benchmark test cases to determine its parallel efficiency. These test cases included non-reacting and reacting flow simulations with varying numbers of processors. Also, the tests explored the effects of scaling the simulation with the number of processors in addition to distributing a constant size problem over an increasing number of processors. The test cases were run on a cluster of IBM RS/6000 Model 590 workstations with ethernet and ATM networking plus a shared memory SGI Power Challenge L workstation. The results indicate that the network capabilities significantly influence the parallel efficiency, i.e., a shared memory machine is fastest and ATM networking provides acceptable performance. The limitations of ethernet greatly hamper the rapid calculation of flows using ALLSPD-3D.

Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization

NASA Astrophysics Data System (ADS)

Luo, Chuanfu; Sommer, Jens-Uwe

2009-08-01

We present a patch code for LAMMPS to implement a coarse grained (CG) model of poly(vinyl alcohol) (PVA). LAMMPS is a powerful molecular dynamics (MD) simulator developed at Sandia National Laboratories. Our patch code implements tabulated angular potential and Lennard-Jones-9-6 (LJ96) style interaction for PVA. Benefited from the excellent parallel efficiency of LAMMPS, our patch code is suitable for large-scale simulations. This CG-PVA code is used to study polymer crystallization, which is a long-standing unsolved problem in polymer physics. By using parallel computing, cooling and heating processes for long chains are simulated. The results show that chain-folded structures resembling the lamellae of polymer crystals are formed during the cooling process. The evolution of the static structure factor during the crystallization transition indicates that long-range density order appears before local crystalline packing. This is consistent with some experimental observations by small/wide angle X-ray scattering (SAXS/WAXS). During the heating process, it is found that the crystalline regions are still growing until they are fully melted, which can be confirmed by the evolution both of the static structure factor and average stem length formed by the chains. This two-stage behavior indicates that melting of polymer crystals is far from thermodynamic equilibrium. Our results concur with various experiments. It is the first time that such growth/reorganization behavior is clearly observed by MD simulations. Our code can be easily used to model other type of polymers by providing a file containing the tabulated angle potential data and a set of appropriate parameters. Program summaryProgram title: lammps-cgpva Catalogue identifier: AEDE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU's GPL No. of lines in distributed program, including test data, etc.: 940 798 No. of bytes in distributed program, including test data, etc.: 12 536 245 Distribution format: tar.gz Programming language: C++/MPI Computer: Tested on Intel-x86 and AMD64 architectures. Should run on any architecture providing a C++ compiler Operating system: Tested under Linux. Any other OS with C++ compiler and MPI library should suffice Has the code been vectorized or parallelized?: Yes RAM: Depends on system size and how many CPUs are used Classification: 7.7 External routines: LAMMPS ( http://lammps.sandia.gov/), FFTW ( http://www.fftw.org/) Nature of problem: Implementing special tabular angle potentials and Lennard-Jones-9-6 style interactions of a coarse grained polymer model for LAMMPS code. Solution method: Cubic spline interpolation of input tabulated angle potential data. Restrictions: The code is based on a former version of LAMMPS. Unusual features.: Any special angular potential can be used if it can be tabulated. Running time: Seconds to weeks, depending on system size, speed of CPU and how many CPUs are used. The test run provided with the package takes about 5 minutes on 4 AMD's opteron (2.6 GHz) CPUs. References:D. Reith, H. Meyer, F. Müller-Plathe, Macromolecules 34 (2001) 2335-2345. H. Meyer, F. Müller-Plathe, J. Chem. Phys. 115 (2001) 7807. H. Meyer, F. Müller-Plathe, Macromolecules 35 (2002) 1241-1252.

PCLIPS: Parallel CLIPS

NASA Technical Reports Server (NTRS)

Gryphon, Coranth D.; Miller, Mark D.

1991-01-01

PCLIPS (Parallel CLIPS) is a set of extensions to the C Language Integrated Production System (CLIPS) expert system language. PCLIPS is intended to provide an environment for the development of more complex, extensive expert systems. Multiple CLIPS expert systems are now capable of running simultaneously on separate processors, or separate machines, thus dramatically increasing the scope of solvable tasks within the expert systems. As a tool for parallel processing, PCLIPS allows for an expert system to add to its fact-base information generated by other expert systems, thus allowing systems to assist each other in solving a complex problem. This allows individual expert systems to be more compact and efficient, and thus run faster or on smaller machines.

Accelerating the Pace of Protein Functional Annotation With Intel Xeon Phi Coprocessors.

PubMed

Feinstein, Wei P; Moreno, Juana; Jarrell, Mark; Brylinski, Michal

2015-06-01

Intel Xeon Phi is a new addition to the family of powerful parallel accelerators. The range of its potential applications in computationally driven research is broad; however, at present, the repository of scientific codes is still relatively limited. In this study, we describe the development and benchmarking of a parallel version of eFindSite, a structural bioinformatics algorithm for the prediction of ligand-binding sites in proteins. Implemented for the Intel Xeon Phi platform, the parallelization of the structure alignment portion of eFindSite using pragma-based OpenMP brings about the desired performance improvements, which scale well with the number of computing cores. Compared to a serial version, the parallel code runs 11.8 and 10.1 times faster on the CPU and the coprocessor, respectively; when both resources are utilized simultaneously, the speedup is 17.6. For example, ligand-binding predictions for 501 benchmarking proteins are completed in 2.1 hours on a single Stampede node equipped with the Intel Xeon Phi card compared to 3.1 hours without the accelerator and 36.8 hours required by a serial version. In addition to the satisfactory parallel performance, porting existing scientific codes to the Intel Xeon Phi architecture is relatively straightforward with a short development time due to the support of common parallel programming models by the coprocessor. The parallel version of eFindSite is freely available to the academic community at www.brylinski.org/efindsite.

Students' Adoption of Course-Specific Approaches to Learning in Two Parallel Courses

ERIC Educational Resources Information Center

Öhrstedt, Maria; Lindfors, Petra

2016-01-01

Research on students' adoption of course-specific approaches to learning in parallel courses is limited and inconsistent. This study investigated second-semester psychology students' levels of deep, surface and strategic approaches in two courses running in parallel within a real-life university setting. The results showed significant differences…

Parallel algorithms for mapping pipelined and parallel computations

NASA Technical Reports Server (NTRS)

Nicol, David M.

1988-01-01

Many computational problems in image processing, signal processing, and scientific computing are naturally structured for either pipelined or parallel computation. When mapping such problems onto a parallel architecture it is often necessary to aggregate an obvious problem decomposition. Even in this context the general mapping problem is known to be computationally intractable, but recent advances have been made in identifying classes of problems and architectures for which optimal solutions can be found in polynomial time. Among these, the mapping of pipelined or parallel computations onto linear array, shared memory, and host-satellite systems figures prominently. This paper extends that work first by showing how to improve existing serial mapping algorithms. These improvements have significantly lower time and space complexities: in one case a published O(nm sup 3) time algorithm for mapping m modules onto n processors is reduced to an O(nm log m) time complexity, and its space requirements reduced from O(nm sup 2) to O(m). Run time complexity is further reduced with parallel mapping algorithms based on these improvements, which run on the architecture for which they create the mappings.

Design of object-oriented distributed simulation classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D. (Principal Investigator)

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package is being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for 'Numerical Propulsion Simulation System'. NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT 'Actor' model of a concurrent object and uses 'connectors' to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Design of Object-Oriented Distributed Simulation Classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D.

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for "Numerical Propulsion Simulation System". NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT "Actor" model of a concurrent object and uses "connectors" to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Optimized Hypervisor Scheduler for Parallel Discrete Event Simulations on Virtual Machine Platforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yoginath, Srikanth B; Perumalla, Kalyan S

2013-01-01

With the advent of virtual machine (VM)-based platforms for parallel computing, it is now possible to execute parallel discrete event simulations (PDES) over multiple virtual machines, in contrast to executing in native mode directly over hardware as is traditionally done over the past decades. While mature VM-based parallel systems now offer new, compelling benefits such as serviceability, dynamic reconfigurability and overall cost effectiveness, the runtime performance of parallel applications can be significantly affected. In particular, most VM-based platforms are optimized for general workloads, but PDES execution exhibits unique dynamics significantly different from other workloads. Here we first present results frommore » experiments that highlight the gross deterioration of the runtime performance of VM-based PDES simulations when executed using traditional VM schedulers, quantitatively showing the bad scaling properties of the scheduler as the number of VMs is increased. The mismatch is fundamental in nature in the sense that any fairness-based VM scheduler implementation would exhibit this mismatch with PDES runs. We also present a new scheduler optimized specifically for PDES applications, and describe its design and implementation. Experimental results obtained from running PDES benchmarks (PHOLD and vehicular traffic simulations) over VMs show over an order of magnitude improvement in the run time of the PDES-optimized scheduler relative to the regular VM scheduler, with over 20 reduction in run time of simulations using up to 64 VMs. The observations and results are timely in the context of emerging systems such as cloud platforms and VM-based high performance computing installations, highlighting to the community the need for PDES-specific support, and the feasibility of significantly reducing the runtime overhead for scalable PDES on VM platforms.« less

Parallel computing in genomic research: advances and applications

PubMed Central

Ocaña, Kary; de Oliveira, Daniel

2015-01-01

Today’s genomic experiments have to process the so-called “biological big data” that is now reaching the size of Terabytes and Petabytes. To process this huge amount of data, scientists may require weeks or months if they use their own workstations. Parallelism techniques and high-performance computing (HPC) environments can be applied for reducing the total processing time and to ease the management, treatment, and analyses of this data. However, running bioinformatics experiments in HPC environments such as clouds, grids, clusters, and graphics processing unit requires the expertise from scientists to integrate computational, biological, and mathematical techniques and technologies. Several solutions have already been proposed to allow scientists for processing their genomic experiments using HPC capabilities and parallelism techniques. This article brings a systematic review of literature that surveys the most recently published research involving genomics and parallel computing. Our objective is to gather the main characteristics, benefits, and challenges that can be considered by scientists when running their genomic experiments to benefit from parallelism techniques and HPC capabilities. PMID:26604801

Parallel computing in genomic research: advances and applications.

PubMed

Ocaña, Kary; de Oliveira, Daniel

2015-01-01

Today's genomic experiments have to process the so-called "biological big data" that is now reaching the size of Terabytes and Petabytes. To process this huge amount of data, scientists may require weeks or months if they use their own workstations. Parallelism techniques and high-performance computing (HPC) environments can be applied for reducing the total processing time and to ease the management, treatment, and analyses of this data. However, running bioinformatics experiments in HPC environments such as clouds, grids, clusters, and graphics processing unit requires the expertise from scientists to integrate computational, biological, and mathematical techniques and technologies. Several solutions have already been proposed to allow scientists for processing their genomic experiments using HPC capabilities and parallelism techniques. This article brings a systematic review of literature that surveys the most recently published research involving genomics and parallel computing. Our objective is to gather the main characteristics, benefits, and challenges that can be considered by scientists when running their genomic experiments to benefit from parallelism techniques and HPC capabilities.

OCTGRAV: Sparse Octree Gravitational N-body Code on Graphics Processing Units

NASA Astrophysics Data System (ADS)

Gaburov, Evghenii; Bédorf, Jeroen; Portegies Zwart, Simon

2010-10-01

Octgrav is a very fast tree-code which runs on massively parallel Graphical Processing Units (GPU) with NVIDIA CUDA architecture. The algorithms are based on parallel-scan and sort methods. The tree-construction and calculation of multipole moments is carried out on the host CPU, while the force calculation which consists of tree walks and evaluation of interaction list is carried out on the GPU. In this way, a sustained performance of about 100GFLOP/s and data transfer rates of about 50GB/s is achieved. It takes about a second to compute forces on a million particles with an opening angle of heta approx 0.5. To test the performance and feasibility, we implemented the algorithms in CUDA in the form of a gravitational tree-code which completely runs on the GPU. The tree construction and traverse algorithms are portable to many-core devices which have support for CUDA or OpenCL programming languages. The gravitational tree-code outperforms tuned CPU code during the tree-construction and shows a performance improvement of more than a factor 20 overall, resulting in a processing rate of more than 2.8 million particles per second. The code has a convenient user interface and is freely available for use.

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

PubMed Central

Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M.; Hilgart, Mark C.; Stepanov, Sergey; Sanishvili, Ruslan; Becker, Michael; Winter, Graeme; Sauter, Nicholas K.; Smith, Janet L.; Fischetti, Robert F.

2014-01-01

The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The JBluIce multi-crystal strategy feature calculates a collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The JBluIce data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of JBluIce. PMID:25484844

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

DOE PAGES

Pothineni, Sudhir Babu; Venugopalan, Nagarajan; Ogata, Craig M.; ...

2014-11-18

The calculation of single- and multi-crystal data collection strategies and a data processing pipeline have been tightly integrated into the macromolecular crystallographic data acquisition and beamline control software JBluIce. Both tasks employ wrapper scripts around existing crystallographic software. JBluIce executes scripts through a distributed resource management system to make efficient use of all available computing resources through parallel processing. The JBluIce single-crystal data collection strategy feature uses a choice of strategy programs to help users rank sample crystals and collect data. The strategy results can be conveniently exported to a data collection run. The JBluIce multi-crystal strategy feature calculates amore » collection strategy to optimize coverage of reciprocal space in cases where incomplete data are available from previous samples. The JBluIce data processing runs simultaneously with data collection using a choice of data reduction wrappers for integration and scaling of newly collected data, with an option for merging with pre-existing data. Data are processed separately if collected from multiple sites on a crystal or from multiple crystals, then scaled and merged. Results from all strategy and processing calculations are displayed in relevant tabs of JBluIce.« less

PARLO: PArallel Run-Time Layout Optimization for Scientific Data Explorations with Heterogeneous Access Pattern

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong, Zhenhuan; Boyuka, David; Zou, X

Download Citation Email Print Request Permissions Save to Project The size and scope of cutting-edge scientific simulations are growing much faster than the I/O and storage capabilities of their run-time environments. The growing gap is exacerbated by exploratory, data-intensive analytics, such as querying simulation data with multivariate, spatio-temporal constraints, which induces heterogeneous access patterns that stress the performance of the underlying storage system. Previous work addresses data layout and indexing techniques to improve query performance for a single access pattern, which is not sufficient for complex analytics jobs. We present PARLO a parallel run-time layout optimization framework, to achieve multi-levelmore » data layout optimization for scientific applications at run-time before data is written to storage. The layout schemes optimize for heterogeneous access patterns with user-specified priorities. PARLO is integrated with ADIOS, a high-performance parallel I/O middleware for large-scale HPC applications, to achieve user-transparent, light-weight layout optimization for scientific datasets. It offers simple XML-based configuration for users to achieve flexible layout optimization without the need to modify or recompile application codes. Experiments show that PARLO improves performance by 2 to 26 times for queries with heterogeneous access patterns compared to state-of-the-art scientific database management systems. Compared to traditional post-processing approaches, its underlying run-time layout optimization achieves a 56% savings in processing time and a reduction in storage overhead of up to 50%. PARLO also exhibits a low run-time resource requirement, while also limiting the performance impact on running applications to a reasonable level.« less

Browndye: A software package for Brownian dynamics

NASA Astrophysics Data System (ADS)

Huber, Gary A.; McCammon, J. Andrew

2010-11-01

A new software package, Browndye, is presented for simulating the diffusional encounter of two large biological molecules. It can be used to estimate second-order rate constants and encounter probabilities, and to explore reaction trajectories. Browndye builds upon previous knowledge and algorithms from software packages such as UHBD, SDA, and Macrodox, while implementing algorithms that scale to larger systems. Program summaryProgram title: Browndye Catalogue identifier: AEGT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT license, included in distribution No. of lines in distributed program, including test data, etc.: 143 618 No. of bytes in distributed program, including test data, etc.: 1 067 861 Distribution format: tar.gz Programming language: C++, OCaml ( http://caml.inria.fr/) Computer: PC, Workstation, Cluster Operating system: Linux Has the code been vectorised or parallelized?: Yes. Runs on multiple processors with shared memory using pthreads RAM: Depends linearly on size of physical system Classification: 3 External routines: uses the output of APBS [1] ( http://www.poissonboltzmann.org/apbs/) as input. APBS must be obtained and installed separately. Expat 2.0.1, CLAPACK, ocaml-expat, Mersenne Twister. These are included in the Browndye distribution. Nature of problem: Exploration and determination of rate constants of bimolecular interactions involving large biological molecules. Solution method: Brownian dynamics with electrostatic, excluded volume, van der Waals, and desolvation forces. Running time: Depends linearly on size of physical system and quadratically on precision of results. The included example executes in a few minutes.

Study of Thread Level Parallelism in a Video Encoding Application for Chip Multiprocessor Design

NASA Astrophysics Data System (ADS)

Debes, Eric; Kaine, Greg

2002-11-01

In media applications there is a high level of available thread level parallelism (TLP). In this paper we study the intra TLP in a video encoder. We show that a well-distributed highly optimized encoder running on a symmetric multiprocessor (SMP) system can run 3.2 faster on a 4-way SMP machine than on a single processor. The multithreaded encoder running on an SMP system is then used to understand the requirements of a chip multiprocessor (CMP) architecture, which is one possible architectural direction to better exploit TLP. In the framework of this study, we use a software approach to evaluate the dataflow between processors for the video encoder running on an SMP system. An estimation of the dataflow is done with L2 cache miss event counters using Intel® VTuneTM performance analyzer. The experimental measurements are compared to theoretical results.

Task 6 - Subtask 1: PNNL Visit by JAEA Researchers to Evaluate the Feasibility of the FLESCOT Code for the Future JAEA Use for the Fukushima Surface Water Environmental Assessment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Onishi, Yasuo

Four Japan Atomic Energy Agency (JAEA) researchers visited Pacific Northwest National Laboratory (PNNL) for seven working days and have evaluated the suitability and adaptability of FLESCOT to a JAEA’s supercomputer system to effectively simulate cesium behavior in dam reservoirs, river mouths, and coastal areas in Fukushima contaminated by the Fukushima Daiichi nuclear accident. PNNL showed the following to JAEA visitors during the seven-working day period: FLESCOT source code; User’s manual; FLESCOT description – Program structure – Algorism – Solver – Boundary condition handling – Data definition – Input and output methods – How to run. During the visit, JAEA hadmore » access to FLESCOT to run with an input data set to evaluate the capacity and feasibility of adapting it to a JAEA super computer with massive parallel processors. As a part of this evaluation, PNNL ran FLESCOT for sample cases of the contaminant migration simulation to further describe FLESCOT in action. JAEA and PNNL researchers also evaluated time spent for each subroutine of FLESCOT, and the JAEA researcher implemented some initial parallelization schemes to FLESCOT. Based on this code evaluation, JAEA and PNNL determined that FLESCOT is: applicable to Fukushima lakes/dam reservoirs, river mouth areas, and coastal water; and feasible to implement parallelization for the JAEA supercomputer. In addition, PNNL and JAEA researchers discussed molecular modeling approaches on cesium adsorption mechanisms to enhance the JAEA molecular modeling activities. PNNL and JAEA also discussed specific collaboration of molecular and computational modeling activities.« less

Scalable descriptive and correlative statistics with Titan.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, David C.; Pebay, Philippe Pierre

This report summarizes the existing statistical engines in VTK/Titan and presents the parallel versions thereof which have already been implemented. The ease of use of these parallel engines is illustrated by the means of C++ code snippets. Furthermore, this report justifies the design of these engines with parallel scalability in mind; then, this theoretical property is verified with test runs that demonstrate optimal parallel speed-up with up to 200 processors.

Mentat/A: Medium grain parallel processing

NASA Technical Reports Server (NTRS)

Grimshaw, Andrew S.

1992-01-01

The objective of this project is to test the Algorithm to Architecture Mapping Model (ATAMM) firing rules using the Mentat run-time system and the Mentat Programming Language (MPL). A special version of Mentat, Mentat/A (Mentat/ATAMM) was constructed. This required changes to: (1) modify the run-time system to control queue length and inhibit actor firing until required data tokens are available and space is available in the input queues of all of the direct descendent actors; (2) disallow the specification of persistent object classes in the MPL; and (3) permit only decision free graphs in the MPL. We were successful in implementing the spirit of the plan, although some goals changed as we came to better understand the problem. We report on what we accomplished and the lessons we learned. The Mentat/A run-time system is discussed, and we briefly present the compiler. We present results for three applications and conclude with a summary and some observations. Appendix A contains a list of technical reports and published papers partially supported by the grant. Appendix B contains listings for the three applications.

Template Interfaces for Agile Parallel Data-Intensive Science

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramakrishnan, Lavanya; Gunter, Daniel; Pastorello, Gilerto Z.

Tigres provides a programming library to compose and execute large-scale data-intensive scientific workflows from desktops to supercomputers. DOE User Facilities and large science collaborations are increasingly generating large enough data sets that it is no longer practical to download them to a desktop to operate on them. They are instead stored at centralized compute and storage resources such as high performance computing (HPC) centers. Analysis of this data requires an ability to run on these facilities, but with current technologies, scaling an analysis to an HPC center and to a large data set is difficult even for experts. Tigres ismore » addressing the challenge of enabling collaborative analysis of DOE Science data through a new concept of reusable "templates" that enable scientists to easily compose, run and manage collaborative computational tasks. These templates define common computation patterns used in analyzing a data set.« less

Temperature Control with Two Parallel Small Loop Heat Pipes for GLM Program

NASA Technical Reports Server (NTRS)

Khrustalev, Dmitry; Stouffer, Chuck; Ku, Jentung; Hamilton, Jon; Anderson, Mark

2014-01-01

The concept of temperature control of an electronic component using a single Loop Heat Pipe (LHP) is well established for Aerospace applications. Using two LHPs is often desirable for redundancy/reliability reasons or for increasing the overall heat source-sink thermal conductance. This effort elaborates on temperature controlling operation of a thermal system that includes two small ammonia LHPs thermally coupled together at the evaporator end as well as at the condenser end and operating "in parallel". A transient model of the LHP system was developed on the Thermal Desktop (TradeMark) platform to understand some fundamental details of such parallel operation of the two LHPs. Extensive thermal-vacuum testing was conducted with two thermally coupled LHPs operating simultaneously as well as with only one LHP operating at a time. This paper outlines the temperature control procedures for two LHPs operating simultaneously with widely varying sink temperatures. The test data obtained during the thermal-vacuum testing, with both LHPs running simultaneously in comparison with only one LHP operating at a time, are presented with detailed explanations.

Simulation of an array-based neural net model

NASA Technical Reports Server (NTRS)

Barnden, John A.

1987-01-01

Research in cognitive science suggests that much of cognition involves the rapid manipulation of complex data structures. However, it is very unclear how this could be realized in neural networks or connectionist systems. A core question is: how could the interconnectivity of items in an abstract-level data structure be neurally encoded? The answer appeals mainly to positional relationships between activity patterns within neural arrays, rather than directly to neural connections in the traditional way. The new method was initially devised to account for abstract symbolic data structures, but it also supports cognitively useful spatial analogue, image-like representations. As the neural model is based on massive, uniform, parallel computations over 2D arrays, the massively parallel processor is a convenient tool for simulation work, although there are complications in using the machine to the fullest advantage. An MPP Pascal simulation program for a small pilot version of the model is running.

Particle-In-Cell simulations of high pressure plasmas using graphics processing units

NASA Astrophysics Data System (ADS)

Gebhardt, Markus; Atteln, Frank; Brinkmann, Ralf Peter; Mussenbrock, Thomas; Mertmann, Philipp; Awakowicz, Peter

2009-10-01

Particle-In-Cell (PIC) simulations are widely used to understand the fundamental phenomena in low-temperature plasmas. Particularly plasmas at very low gas pressures are studied using PIC methods. The inherent drawback of these methods is that they are very time consuming -- certain stability conditions has to be satisfied. This holds even more for the PIC simulation of high pressure plasmas due to the very high collision rates. The simulations take up to very much time to run on standard computers and require the help of computer clusters or super computers. Recent advances in the field of graphics processing units (GPUs) provides every personal computer with a highly parallel multi processor architecture for very little money. This architecture is freely programmable and can be used to implement a wide class of problems. In this paper we present the concepts of a fully parallel PIC simulation of high pressure plasmas using the benefits of GPU programming.

Load Balancing Scientific Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pearce, Olga Tkachyshyn

2014-12-01

The largest supercomputers have millions of independent processors, and concurrency levels are rapidly increasing. For ideal efficiency, developers of the simulations that run on these machines must ensure that computational work is evenly balanced among processors. Assigning work evenly is challenging because many large modern parallel codes simulate behavior of physical systems that evolve over time, and their workloads change over time. Furthermore, the cost of imbalanced load increases with scale because most large-scale scientific simulations today use a Single Program Multiple Data (SPMD) parallel programming model, and an increasing number of processors will wait for the slowest one atmore » the synchronization points. To address load imbalance, many large-scale parallel applications use dynamic load balance algorithms to redistribute work evenly. The research objective of this dissertation is to develop methods to decide when and how to load balance the application, and to balance it effectively and affordably. We measure and evaluate the computational load of the application, and develop strategies to decide when and how to correct the imbalance. Depending on the simulation, a fast, local load balance algorithm may be suitable, or a more sophisticated and expensive algorithm may be required. We developed a model for comparison of load balance algorithms for a specific state of the simulation that enables the selection of a balancing algorithm that will minimize overall runtime.« less

Parallel processors and nonlinear structural dynamics algorithms and software

NASA Technical Reports Server (NTRS)

Belytschko, Ted

1990-01-01

Techniques are discussed for the implementation and improvement of vectorization and concurrency in nonlinear explicit structural finite element codes. In explicit integration methods, the computation of the element internal force vector consumes the bulk of the computer time. The program can be efficiently vectorized by subdividing the elements into blocks and executing all computations in vector mode. The structuring of elements into blocks also provides a convenient way to implement concurrency by creating tasks which can be assigned to available processors for evaluation. The techniques were implemented in a 3-D nonlinear program with one-point quadrature shell elements. Concurrency and vectorization were first implemented in a single time step version of the program. Techniques were developed to minimize processor idle time and to select the optimal vector length. A comparison of run times between the program executed in scalar, serial mode and the fully vectorized code executed concurrently using eight processors shows speed-ups of over 25. Conjugate gradient methods for solving nonlinear algebraic equations are also readily adapted to a parallel environment. A new technique for improving convergence properties of conjugate gradients in nonlinear problems is developed in conjunction with other techniques such as diagonal scaling. A significant reduction in the number of iterations required for convergence is shown for a statically loaded rigid bar suspended by three equally spaced springs.

: A Scalable and Transparent System for Simulating MPI Programs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perumalla, Kalyan S

2010-01-01

is a scalable, transparent system for experimenting with the execution of parallel programs on simulated computing platforms. The level of simulated detail can be varied for application behavior as well as for machine characteristics. Unique features of are repeatability of execution, scalability to millions of simulated (virtual) MPI ranks, scalability to hundreds of thousands of host (real) MPI ranks, portability of the system to a variety of host supercomputing platforms, and the ability to experiment with scientific applications whose source-code is available. The set of source-code interfaces supported by is being expanded to support a wider set of applications, andmore » MPI-based scientific computing benchmarks are being ported. In proof-of-concept experiments, has been successfully exercised to spawn and sustain very large-scale executions of an MPI test program given in source code form. Low slowdowns are observed, due to its use of purely discrete event style of execution, and due to the scalability and efficiency of the underlying parallel discrete event simulation engine, sik. In the largest runs, has been executed on up to 216,000 cores of a Cray XT5 supercomputer, successfully simulating over 27 million virtual MPI ranks, each virtual rank containing its own thread context, and all ranks fully synchronized by virtual time.« less

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

In this work, we upgraded the electrostatic interaction method of CU-ENUF (Yang, et al., 2016) which first applied CUNFFT (nonequispaced Fourier transforms based on CUDA) to the reciprocal-space electrostatic computation and made the computation of electrostatic interaction done thoroughly in GPU. The upgraded edition of CU-ENUF runs concurrently in a hybrid parallel way that enables the computation parallelizing on multiple computer nodes firstly, then further on the installed GPU in each computer. By this parallel strategy, the size of simulation system will be never restricted to the throughput of a single CPU or GPU. The most critical technical problem is how to parallelize a CUNFFT in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Furthermore, the upgraded method is capable of computing electrostatic interactions for both the atomistic molecular dynamics (MD) and the dissipative particle dynamics (DPD). Finally, the benchmarks conducted for validation and performance indicate that the upgraded method is able to not only present a good precision when setting suitable parameters, but also give an efficient way to compute electrostatic interactions for huge simulation systems. Program Files doi:http://dx.doi.org/10.17632/zncf24fhpv.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: C, C++, and CUDA C Supplementary material: The program is designed for effective electrostatic interactions of large-scale simulation systems, which runs on particular computers equipped with NVIDIA GPUs. It has been tested on (a) single computer node with Intel(R) Core(TM) i7-3770@ 3.40 GHz (CPU) and GTX 980 Ti (GPU), and (b) MPI parallel computer nodes with the same configurations. Nature of problem: For molecular dynamics simulation, the electrostatic interaction is the most time-consuming computation because of its long-range feature and slow convergence in simulation space, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ., 2017, http://dx.doi.org/10.1007/s40242-016-6354-5. (4) Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, Z.-Y. Lu, J. Comput. Chem. 34 (2013) 2197.

High Performance Computing Based Parallel HIearchical Modal Association Clustering (HPAR HMAC)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patlolla, Dilip R; Surendran Nair, Sujithkumar; Graves, Daniel A.

For many applications, clustering is a crucial step in order to gain insight into the makeup of a dataset. The best approach to a given problem often depends on a variety of factors, such as the size of the dataset, time restrictions, and soft clustering requirements. The HMAC algorithm seeks to combine the strengths of 2 particular clustering approaches: model-based and linkage-based clustering. One particular weakness of HMAC is its computational complexity. HMAC is not practical for mega-scale data clustering. For high-definition imagery, a user would have to wait months or years for a result; for a 16-megapixel image, themore » estimated runtime skyrockets to over a decade! To improve the execution time of HMAC, it is reasonable to consider an multi-core implementation that utilizes available system resources. An existing imple-mentation (Ray and Cheng 2014) divides the dataset into N partitions - one for each thread prior to executing the HMAC algorithm. This implementation benefits from 2 types of optimization: parallelization and divide-and-conquer. By running each partition in parallel, the program is able to accelerate computation by utilizing more system resources. Although the parallel implementation provides considerable improvement over the serial HMAC, it still suffers from poor computational complexity, O(N2). Once the maximum number of cores on a system is exhausted, the program exhibits slower behavior. We now consider a modification to HMAC that involves a recursive partitioning scheme. Our modification aims to exploit divide-and-conquer benefits seen by the parallel HMAC implementation. At each level in the recursion tree, partitions are divided into 2 sub-partitions until a threshold size is reached. When the partition can no longer be divided without falling below threshold size, the base HMAC algorithm is applied. This results in a significant speedup over the parallel HMAC.« less

Aztec user`s guide. Version 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hutchinson, S.A.; Shadid, J.N.; Tuminaro, R.S.

1995-10-01

Aztec is an iterative library that greatly simplifies the parallelization process when solving the linear systems of equations Ax = b where A is a user supplied n x n sparse matrix, b is a user supplied vector of length n and x is a vector of length n to be computed. Aztec is intended as a software tool for users who want to avoid cumbersome parallel programming details but who have large sparse linear systems which require an efficiently utilized parallel processing system. A collection of data transformation tools are provided that allow for easy creation of distributed sparsemore » unstructured matrices for parallel solution. Once the distributed matrix is created, computation can be performed on any of the parallel machines running Aztec: nCUBE 2, IBM SP2 and Intel Paragon, MPI platforms as well as standard serial and vector platforms. Aztec includes a number of Krylov iterative methods such as conjugate gradient (CG), generalized minimum residual (GMRES) and stabilized biconjugate gradient (BICGSTAB) to solve systems of equations. These Krylov methods are used in conjunction with various preconditioners such as polynomial or domain decomposition methods using LU or incomplete LU factorizations within subdomains. Although the matrix A can be general, the package has been designed for matrices arising from the approximation of partial differential equations (PDEs). In particular, the Aztec package is oriented toward systems arising from PDE applications.« less

Biocellion: accelerating computer simulation of multicellular biological system models

PubMed Central

Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

2014-01-01

Motivation: Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. Results: We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Availability and implementation: Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. Contact: seunghwa.kang@pnnl.gov PMID:25064572

Nemo: an evolutionary and population genetics programming framework.

PubMed

Guillaume, Frédéric; Rougemont, Jacques

2006-10-15

Nemo is an individual-based, genetically explicit and stochastic population computer program for the simulation of population genetics and life-history trait evolution in a metapopulation context. It comes as both a C++ programming framework and an executable program file. Its object-oriented programming design gives it the flexibility and extensibility needed to implement a large variety of forward-time evolutionary models. It provides developers with abstract models allowing them to implement their own life-history traits and life-cycle events. Nemo offers a large panel of population models, from the Island model to lattice models with demographic or environmental stochasticity and a variety of already implemented traits (deleterious mutations, neutral markers and more), life-cycle events (mating, dispersal, aging, selection, etc.) and output operators for saving data and statistics. It runs on all major computer platforms including parallel computing environments. The source code, binaries and documentation are available under the GNU General Public License at http://nemo2.sourceforge.net.

Space activity and programs at SOFRADIR

NASA Astrophysics Data System (ADS)

Bouakka-Manesse, A.; Jamin, N.; Delannoy, A.; Fieque, B.; Leroy, C.; Pidancier, P.; Vial, L.; Chorier, P.; Péré-Laperne, N.

2016-09-01

SOFRADIR is one of the leading companies involved in the development and manufacturing of infrared detectors for space applications. As a matter of fact, SOFRADIR is involved in many space programs from visible up to VLWIR spectral ranges. These programs concern operational missions for earth imagery, meteorology and also scientific missions for universe exploration. One of the last space detectors available at SOFRADIR is a visible - SWIR detector named Next Generation Panchromatic Detector (NGP) which is well adapted for hyperspectral, imagery and spectroscopy applications. In parallel of this new space detector, numerous programs are currently running for different kind of missions: meteorology (MTG), Copernicus with the Sentinel detectors series, Metop-SG system (3MI), Mars exploration (Mamiss, etc.). In this paper, we present the last developments made for space activity and in particular the NGP detector. We will also present the space applications using this detector and show appropriateness of its use to answer space programs specifications, as for example those of Sentinel-5.

Space activity and programs at Sofradir

NASA Astrophysics Data System (ADS)

Bouakka-Manesse, A.; Jamin, N.; Delannoy, A.; Fièque, B.; Leroy, C.; Pidancier, P.; Vial, L.; Chorier, P.; Péré Laperne, N.

2016-10-01

SOFRADIR is one of the leading companies involved in the development and manufacturing of infrared detectors for space applications. As a matter of fact, SOFRADIR is involved in many space programs from visible up to VLWIR spectral ranges. These programs concern operational missions for earth imagery, meteorology and also scientific missions for universe exploration. One of the last space detectors available at SOFRADIR is a visible - SWIR detector named Next Generation Panchromatic Detector (NGP) which is well adapted for hyperspectral, imagery and spectroscopy applications. In parallel of this new space detector, numerous programs are currently running for different kind of missions: meteorology (MTG), Copernicus with the Sentinel detectors series, Metop-SG system (3MI), Mars exploration (Mamiss, etc….)… In this paper, we present the last developments made for space activity and in particular the NGP detector. We will also present the space applications using this detector and show appropriateness of its use to answer space programs specifications, as for example those of Sentinel-5.

GPU accelerated cell-based adaptive mesh refinement on unstructured quadrilateral grid

NASA Astrophysics Data System (ADS)

Luo, Xisheng; Wang, Luying; Ran, Wei; Qin, Fenghua

2016-10-01

A GPU accelerated inviscid flow solver is developed on an unstructured quadrilateral grid in the present work. For the first time, the cell-based adaptive mesh refinement (AMR) is fully implemented on GPU for the unstructured quadrilateral grid, which greatly reduces the frequency of data exchange between GPU and CPU. Specifically, the AMR is processed with atomic operations to parallelize list operations, and null memory recycling is realized to improve the efficiency of memory utilization. It is found that results obtained by GPUs agree very well with the exact or experimental results in literature. An acceleration ratio of 4 is obtained between the parallel code running on the old GPU GT9800 and the serial code running on E3-1230 V2. With the optimization of configuring a larger L1 cache and adopting Shared Memory based atomic operations on the newer GPU C2050, an acceleration ratio of 20 is achieved. The parallelized cell-based AMR processes have achieved 2x speedup on GT9800 and 18x on Tesla C2050, which demonstrates that parallel running of the cell-based AMR method on GPU is feasible and efficient. Our results also indicate that the new development of GPU architecture benefits the fluid dynamics computing significantly.

Scalable Domain Decomposed Monte Carlo Particle Transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Brien, Matthew Joseph

2013-12-05

In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation.

SMMP v. 3.0—Simulating proteins and protein interactions in Python and Fortran

NASA Astrophysics Data System (ADS)

Meinke, Jan H.; Mohanty, Sandipan; Eisenmenger, Frank; Hansmann, Ulrich H. E.

2008-03-01

We describe a revised and updated version of the program package SMMP. SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model. It is designed as a simple and inexpensive tool for researchers and students to become familiar with protein simulation techniques. SMMP 3.0 sports a revised API increasing its flexibility, an implementation of the Lund force field, multi-molecule simulations, a parallel implementation of the energy function, Python bindings, and more. Program summaryTitle of program:SMMP Catalogue identifier:ADOJ_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADOJ_v3_0.html Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html Programming language used:FORTRAN, Python No. of lines in distributed program, including test data, etc.:52 105 No. of bytes in distributed program, including test data, etc.:599 150 Distribution format:tar.gz Computer:Platform independent Operating system:OS independent RAM:2 Mbytes Classification:3 Does the new version supersede the previous version?:Yes Nature of problem:Molecular mechanics computations and Monte Carlo simulation of proteins. Solution method:Utilizes ECEPP2/3, FLEX, and Lund potentials. Includes Monte Carlo simulation algorithms for canonical, as well as for generalized ensembles. Reasons for new version:API changes and increased functionality. Summary of revisions:Added Lund potential; parameters used in subroutines are now passed as arguments; multi-molecule simulations; parallelized energy calculation for ECEPP; Python bindings. Restrictions:The consumed CPU time increases with the size of protein molecule. Running time:Depends on the size of the simulated molecule.

A Family of ACO Routing Protocols for Mobile Ad Hoc Networks.

PubMed

Rupérez Cañas, Delfín; Sandoval Orozco, Ana Lucila; García Villalba, Luis Javier; Kim, Tai-Hoon

2017-05-22

In this work, an ACO routing protocol for mobile ad hoc networks based on AntHocNet is specified. As its predecessor, this new protocol, called AntOR, is hybrid in the sense that it contains elements from both reactive and proactive routing. Specifically, it combines a reactive route setup process with a proactive route maintenance and improvement process. Key aspects of the AntOR protocol are the disjoint-link and disjoint-node routes, separation between the regular pheromone and the virtual pheromone in the diffusion process and the exploration of routes, taking into consideration the number of hops in the best routes. In this work, a family of ACO routing protocols based on AntOR is also specified. These protocols are based on protocol successive refinements. In this work, we also present a parallelized version of AntOR that we call PAntOR. Using programming multiprocessor architectures based on the shared memory protocol, PAntOR allows running tasks in parallel using threads. This parallelization is applicable in the route setup phase, route local repair process and link failure notification. In addition, a variant of PAntOR that consists of having more than one interface, which we call PAntOR-MI (PAntOR-Multiple Interface), is specified. This approach parallelizes the sending of broadcast messages by interface through threads.

Massively parallel quantum computer simulator

NASA Astrophysics Data System (ADS)

De Raedt, K.; Michielsen, K.; De Raedt, H.; Trieu, B.; Arnold, G.; Richter, M.; Lippert, Th.; Watanabe, H.; Ito, N.

2007-01-01

We describe portable software to simulate universal quantum computers on massive parallel computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM BlueGene/L, a IBM Regatta p690+, a Hitachi SR11000/J1, a Cray X1E, a SGI Altix 3700 and clusters of PCs running Windows XP. We study the performance of the software by simulating quantum computers containing up to 36 qubits, using up to 4096 processors and up to 1 TB of memory. Our results demonstrate that the simulator exhibits nearly ideal scaling as a function of the number of processors and suggest that the simulation software described in this paper may also serve as benchmark for testing high-end parallel computers.

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.

PubMed

Zahariev, Federico; De Silva, Nuwan; Gordon, Mark S; Windus, Theresa L; Dick-Perez, Marilu

2017-03-27

A newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented. ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters. ParFit is written in Python, uses a rich set of standard and nonstandard Python libraries, and can be run in parallel on multicore computer systems. As an example, a series of phosphine oxides, important for metal extraction chemistry, are parametrized using ParFit. ParFit is in an open source program available for free on GitHub ( https://github.com/fzahari/ParFit ).

Scalable Domain Decomposed Monte Carlo Particle Transport

NASA Astrophysics Data System (ADS)

O'Brien, Matthew Joseph

In this dissertation, we present the parallel algorithms necessary to run domain decomposed Monte Carlo particle transport on large numbers of processors (millions of processors). Previous algorithms were not scalable, and the parallel overhead became more computationally costly than the numerical simulation. The main algorithms we consider are: • Domain decomposition of constructive solid geometry: enables extremely large calculations in which the background geometry is too large to fit in the memory of a single computational node. • Load Balancing: keeps the workload per processor as even as possible so the calculation runs efficiently. • Global Particle Find: if particles are on the wrong processor, globally resolve their locations to the correct processor based on particle coordinate and background domain. • Visualizing constructive solid geometry, sourcing particles, deciding that particle streaming communication is completed and spatial redecomposition. These algorithms are some of the most important parallel algorithms required for domain decomposed Monte Carlo particle transport. We demonstrate that our previous algorithms were not scalable, prove that our new algorithms are scalable, and run some of the algorithms up to 2 million MPI processes on the Sequoia supercomputer.

Running ATLAS workloads within massively parallel distributed applications using Athena Multi-Process framework (AthenaMP)

NASA Astrophysics Data System (ADS)

Calafiura, Paolo; Leggett, Charles; Seuster, Rolf; Tsulaia, Vakhtang; Van Gemmeren, Peter

2015-12-01

AthenaMP is a multi-process version of the ATLAS reconstruction, simulation and data analysis framework Athena. By leveraging Linux fork and copy-on-write mechanisms, it allows for sharing of memory pages between event processors running on the same compute node with little to no change in the application code. Originally targeted to optimize the memory footprint of reconstruction jobs, AthenaMP has demonstrated that it can reduce the memory usage of certain configurations of ATLAS production jobs by a factor of 2. AthenaMP has also evolved to become the parallel event-processing core of the recently developed ATLAS infrastructure for fine-grained event processing (Event Service) which allows the running of AthenaMP inside massively parallel distributed applications on hundreds of compute nodes simultaneously. We present the architecture of AthenaMP, various strategies implemented by AthenaMP for scheduling workload to worker processes (for example: Shared Event Queue and Shared Distributor of Event Tokens) and the usage of AthenaMP in the diversity of ATLAS event processing workloads on various computing resources: Grid, opportunistic resources and HPC.

A high-order language for a system of closely coupled processing elements

NASA Technical Reports Server (NTRS)

Feyock, S.; Collins, W. R.

1986-01-01

The research reported in this paper was occasioned by the requirements on part of the Real-Time Digital Simulator (RTDS) project under way at NASA Lewis Research Center. The RTDS simulation scheme employs a network of CPUs running lock-step cycles in the parallel computations of jet airplane simulations. Their need for a high order language (HOL) that would allow non-experts to write simulation applications and that could be implemented on a possibly varying network can best be fulfilled by using the programming language Ada. We describe how the simulation problems can be modeled in Ada, how to map a single, multi-processing Ada program into code for individual processors, regardless of network reconfiguration, and why some Ada language features are particulary well-suited to network simulations.

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

DOE PAGES

Zahariev, Federico; De Silva, Nuwan; Gordon, Mark S.; ...

2017-02-23

Here, a newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented. ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters. ParFit is written in Python, uses a rich set of standard and nonstandard Python libraries, and can be run in parallel on multicore computer systems. As an example, a series of phosphine oxides,more » important for metal extraction chemistry, are parametrized using ParFit.« less

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zahariev, Federico; De Silva, Nuwan; Gordon, Mark S.

Here, a newly created object-oriented program for automating the process of fitting molecular-mechanics parameters to ab initio data, termed ParFit, is presented. ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters. ParFit is written in Python, uses a rich set of standard and nonstandard Python libraries, and can be run in parallel on multicore computer systems. As an example, a series of phosphine oxides,more » important for metal extraction chemistry, are parametrized using ParFit.« less

Approaches in highly parameterized inversion-PESTCommander, a graphical user interface for file and run management across networks

USGS Publications Warehouse

Karanovic, Marinko; Muffels, Christopher T.; Tonkin, Matthew J.; Hunt, Randall J.

2012-01-01

Models of environmental systems have become increasingly complex, incorporating increasingly large numbers of parameters in an effort to represent physical processes on a scale approaching that at which they occur in nature. Consequently, the inverse problem of parameter estimation (specifically, model calibration) and subsequent uncertainty analysis have become increasingly computation-intensive endeavors. Fortunately, advances in computing have made computational power equivalent to that of dozens to hundreds of desktop computers accessible through a variety of alternate means: modelers have various possibilities, ranging from traditional Local Area Networks (LANs) to cloud computing. Commonly used parameter estimation software is well suited to take advantage of the availability of such increased computing power. Unfortunately, logistical issues become increasingly important as an increasing number and variety of computers are brought to bear on the inverse problem. To facilitate efficient access to disparate computer resources, the PESTCommander program documented herein has been developed to provide a Graphical User Interface (GUI) that facilitates the management of model files ("file management") and remote launching and termination of "slave" computers across a distributed network of computers ("run management"). In version 1.0 described here, PESTCommander can access and ascertain resources across traditional Windows LANs: however, the architecture of PESTCommander has been developed with the intent that future releases will be able to access computing resources (1) via trusted domains established in Wide Area Networks (WANs) in multiple remote locations and (2) via heterogeneous networks of Windows- and Unix-based operating systems. The design of PESTCommander also makes it suitable for extension to other computational resources, such as those that are available via cloud computing. Version 1.0 of PESTCommander was developed primarily to work with the parameter estimation software PEST; the discussion presented in this report focuses on the use of the PESTCommander together with Parallel PEST. However, PESTCommander can be used with a wide variety of programs and models that require management, distribution, and cleanup of files before or after model execution. In addition to its use with the Parallel PEST program suite, discussion is also included in this report regarding the use of PESTCommander with the Global Run Manager GENIE, which was developed simultaneously with PESTCommander.

Numerical modeling of exciton-polariton Bose-Einstein condensate in a microcavity

NASA Astrophysics Data System (ADS)

Voronych, Oksana; Buraczewski, Adam; Matuszewski, Michał; Stobińska, Magdalena

2017-06-01

A novel, optimized numerical method of modeling of an exciton-polariton superfluid in a semiconductor microcavity was proposed. Exciton-polaritons are spin-carrying quasiparticles formed from photons strongly coupled to excitons. They possess unique properties, interesting from the point of view of fundamental research as well as numerous potential applications. However, their numerical modeling is challenging due to the structure of nonlinear differential equations describing their evolution. In this paper, we propose to solve the equations with a modified Runge-Kutta method of 4th order, further optimized for efficient computations. The algorithms were implemented in form of C++ programs fitted for parallel environments and utilizing vector instructions. The programs form the EPCGP suite which has been used for theoretical investigation of exciton-polaritons. Catalogue identifier: AFBQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: BSD-3 No. of lines in distributed program, including test data, etc.: 2157 No. of bytes in distributed program, including test data, etc.: 498994 Distribution format: tar.gz Programming language: C++ with OpenMP extensions (main numerical program), Python (helper scripts). Computer: Modern PC (tested on AMD and Intel processors), HP BL2x220. Operating system: Unix/Linux and Windows. Has the code been vectorized or parallelized?: Yes (OpenMP) RAM: 200 MB for single run Classification: 7, 7.7. Nature of problem: An exciton-polariton superfluid is a novel, interesting physical system allowing investigation of high temperature Bose-Einstein condensation of exciton-polaritons-quasiparticles carrying spin. They have brought a lot of attention due to their unique properties and potential applications in polariton-based optoelectronic integrated circuits. This is an out-of-equilibrium quantum system confined within a semiconductor microcavity. It is described by a set of nonlinear differential equations similar in spirit to the Gross-Pitaevskii (GP) equation, but their unique properties do not allow standard GP solving frameworks to be utilized. Finding an accurate and efficient numerical algorithm as well as development of optimized numerical software is necessary for effective theoretical investigation of exciton-polaritons. Solution method: A Runge-Kutta method of 4th order was employed to solve the set of differential equations describing exciton-polariton superfluids. The method was fitted for the exciton-polariton equations and further optimized. The C++ programs utilize OpenMP extensions and vector operations in order to fully utilize the computer hardware. Running time: 6h for 100 ps evolution, depending on the values of parameters

Parallel computing for automated model calibration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burke, John S.; Danielson, Gary R.; Schulz, Douglas A.

2002-07-29

Natural resources model calibration is a significant burden on computing and staff resources in modeling efforts. Most assessments must consider multiple calibration objectives (for example magnitude and timing of stream flow peak). An automated calibration process that allows real time updating of data/models, allowing scientists to focus effort on improving models is needed. We are in the process of building a fully featured multi objective calibration tool capable of processing multiple models cheaply and efficiently using null cycle computing. Our parallel processing and calibration software routines have been generically, but our focus has been on natural resources model calibration. Somore » far, the natural resources models have been friendly to parallel calibration efforts in that they require no inter-process communication, only need a small amount of input data and only output a small amount of statistical information for each calibration run. A typical auto calibration run might involve running a model 10,000 times with a variety of input parameters and summary statistical output. In the past model calibration has been done against individual models for each data set. The individual model runs are relatively fast, ranging from seconds to minutes. The process was run on a single computer using a simple iterative process. We have completed two Auto Calibration prototypes and are currently designing a more feature rich tool. Our prototypes have focused on running the calibration in a distributed computing cross platform environment. They allow incorporation of?smart? calibration parameter generation (using artificial intelligence processing techniques). Null cycle computing similar to SETI@Home has also been a focus of our efforts. This paper details the design of the latest prototype and discusses our plans for the next revision of the software.« less

A Wideband Fast Multipole Method for the two-dimensional complex Helmholtz equation

NASA Astrophysics Data System (ADS)

Cho, Min Hyung; Cai, Wei

2010-12-01

A Wideband Fast Multipole Method (FMM) for the 2D Helmholtz equation is presented. It can evaluate the interactions between N particles governed by the fundamental solution of 2D complex Helmholtz equation in a fast manner for a wide range of complex wave number k, which was not easy with the original FMM due to the instability of the diagonalized conversion operator. This paper includes the description of theoretical backgrounds, the FMM algorithm, software structures, and some test runs. Program summaryProgram title: 2D-WFMM Catalogue identifier: AEHI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4636 No. of bytes in distributed program, including test data, etc.: 82 582 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Any operating system with gcc version 4.2 or newer Has the code been vectorized or parallelized?: Multi-core processors with shared memory RAM: Depending on the number of particles N and the wave number k Classification: 4.8, 4.12 External routines: OpenMP ( http://openmp.org/wp/) Nature of problem: Evaluate interaction between N particles governed by the fundamental solution of 2D Helmholtz equation with complex k. Solution method: Multilevel Fast Multipole Algorithm in a hierarchical quad-tree structure with cutoff level which combines low frequency method and high frequency method. Running time: Depending on the number of particles N, wave number k, and number of cores in CPU. CPU time increases as N log N.

A Tutorial on Parallel and Concurrent Programming in Haskell

NASA Astrophysics Data System (ADS)

Peyton Jones, Simon; Singh, Satnam

This practical tutorial introduces the features available in Haskell for writing parallel and concurrent programs. We first describe how to write semi-explicit parallel programs by using annotations to express opportunities for parallelism and to help control the granularity of parallelism for effective execution on modern operating systems and processors. We then describe the mechanisms provided by Haskell for writing explicitly parallel programs with a focus on the use of software transactional memory to help share information between threads. Finally, we show how nested data parallelism can be used to write deterministically parallel programs which allows programmers to use rich data types in data parallel programs which are automatically transformed into flat data parallel versions for efficient execution on multi-core processors.

Highlights of X-Stack ExM Deliverable Swift/T

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wozniak, Justin M.

Swift/T is a key success from the ExM: System support for extreme-scale, many-task applications1 X-Stack project, which proposed to use concurrent dataflow as an innovative programming model to exploit extreme parallelism in exascale computers. The Swift/T component of the project reimplemented the Swift language from scratch to allow applications that compose scientific modules together to be build and run on available petascale computers (Blue Gene, Cray). Swift/T does this via a new compiler and runtime that generates and executes the application as an MPI program. We assume that mission-critical emerging exascale applications will be composed as scalable applications using existingmore » software components, connected by data dependencies. Developers wrap native code fragments using a higherlevel language, then build composite applications to form a computational experiment. This exemplifies hierarchical concurrency: lower-level messaging libraries are used for fine-grained parallelism; highlevel control is used for inter-task coordination. These patterns are best expressed with dataflow, but static DAGs (i.e., other workflow languages) limit the applications that can be built; they do not provide the expressiveness of Swift, such as conditional execution, iteration, and recursive functions.« less

Increasing airport capacity with modified IFR approach procedures for close-spaced parallel runways

DOT National Transportation Integrated Search

2001-01-01

Because of wake turbulence considerations, current instrument approach : procedures treat close-spaced (i.e., less than 2,500 feet apart) parallel run : ways as a single runway. This restriction is designed to assure safety for all : aircraft types u...

Performance and Application of Parallel OVERFLOW Codes on Distributed and Shared Memory Platforms

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Rizk, Yehia M.

1999-01-01

The presentation discusses recent studies on the performance of the two parallel versions of the aerodynamics CFD code, OVERFLOW_MPI and _MLP. Developed at NASA Ames, the serial version, OVERFLOW, is a multidimensional Navier-Stokes flow solver based on overset (Chimera) grid technology. The code has recently been parallelized in two ways. One is based on the explicit message-passing interface (MPI) across processors and uses the _MPI communication package. This approach is primarily suited for distributed memory systems and workstation clusters. The second, termed the multi-level parallel (MLP) method, is simple and uses shared memory for all communications. The _MLP code is suitable on distributed-shared memory systems. For both methods, the message passing takes place across the processors or processes at the advancement of each time step. This procedure is, in effect, the Chimera boundary conditions update, which is done in an explicit "Jacobi" style. In contrast, the update in the serial code is done in more of the "Gauss-Sidel" fashion. The programming efforts for the _MPI code is more complicated than for the _MLP code; the former requires modification of the outer and some inner shells of the serial code, whereas the latter focuses only on the outer shell of the code. The _MPI version offers a great deal of flexibility in distributing grid zones across a specified number of processors in order to achieve load balancing. The approach is capable of partitioning zones across multiple processors or sending each zone and/or cluster of several zones into a single processor. The message passing across the processors consists of Chimera boundary and/or an overlap of "halo" boundary points for each partitioned zone. The MLP version is a new coarse-grain parallel concept at the zonal and intra-zonal levels. A grouping strategy is used to distribute zones into several groups forming sub-processes which will run in parallel. The total volume of grid points in each group are approximately balanced. A proper number of threads are initially allocated to each group, and in subsequent iterations during the run-time, the number of threads are adjusted to achieve load balancing across the processes. Each process exploits the multitasking directives already established in Overflow.

Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

NASA Astrophysics Data System (ADS)

Zerbetto, Mirco; Polimeno, Antonino; Barone, Vincenzo

2009-12-01

We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hydrodynamical), and evaluates ESR spectra for rigid or flexible single or multi-labeled paramagnetic molecules in isotropic and ordered phases, based on a numerical solution of a stochastic Liouville equation. E-SpiReS automatically interfaces all the computational methodologies scheduled in the ICA in a way completely transparent for the user, who controls the whole calculation flow via a graphical interface. Parallelized algorithms are employed in order to allow running on calculation clusters, and a web applet Java has been developed with which it is possible to work from any operating system, avoiding the problems of recompilation. E-SpiReS has been used in the study of a number of different systems and two relevant cases are reported to underline the promising applicability of the ICA to complex systems and the importance of similar software tools in handling a laborious protocol. Program summaryProgram title: E-SpiReS Catalogue identifier: AEEM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL v2.0 No. of lines in distributed program, including test data, etc.: 311 761 No. of bytes in distributed program, including test data, etc.: 10 039 531 Distribution format: tar.gz Programming language: C (core programs) and Java (graphical interface) Computer: PC and Macintosh Operating system: Unix and Windows Has the code been vectorized or parallelized?: Yes RAM: 2 048 000 000 Classification: 7.2 External routines: Babel-1.1, CLAPACK, BLAS, CBLAS, SPARSEBLAS, CQUADPACK, LEVMAR Nature of problem:Ab initio simulation of cw-ESR spectra of radicals in solution Solution method: E-SpiReS uses an hydrodynamic approach to calculate the diffusion tensor of the molecule, DFT methodologies to evaluate magnetic tensors and linear algebra techniques to solve numerically the stochastic Liouville equation to obtain an ESR spectrum. Running time: Variable depending on the task. It takes seconds for small molecules in the fast motional regime to hours for big molecules in viscous and/or ordered media.

Practical multipeptide synthesis: dedicated software for the definition of multiple, overlapping peptides covering polypeptide sequences.

PubMed

Heegaard, P M; Holm, A; Hagerup, M

1993-01-01

A personal computer program for the conversion of linear amino acid sequences to multiple, small, overlapping peptide sequences has been developed. Peptide lengths and "jumps" (the distance between two consecutive overlapping peptides) are defined by the user. To facilitate the use of the program for parallel solid-phase chemical peptide syntheses for the synchronous production of multiple peptides, amino acids at each acylation step are laid out by the program in a convenient standard multi-well setup. Also, the total number of equivalents, as well as the derived amount in milligrams (depend-ending on user-defined equivalent weights and molar surplus), of each amino acid are given. The program facilitates the implementation of multipeptide synthesis, e.g., for the elucidation of polypeptide structure-function relationships, and greatly reduces the risk of introducing mistakes at the planning step. It is written in Pascal and runs on any DOS-based personal computer. No special graphic display is needed.

MaMR: High-performance MapReduce programming model for material cloud applications

NASA Astrophysics Data System (ADS)

Jing, Weipeng; Tong, Danyu; Wang, Yangang; Wang, Jingyuan; Liu, Yaqiu; Zhao, Peng

2017-02-01

With the increasing data size in materials science, existing programming models no longer satisfy the application requirements. MapReduce is a programming model that enables the easy development of scalable parallel applications to process big data on cloud computing systems. However, this model does not directly support the processing of multiple related data, and the processing performance does not reflect the advantages of cloud computing. To enhance the capability of workflow applications in material data processing, we defined a programming model for material cloud applications that supports multiple different Map and Reduce functions running concurrently based on hybrid share-memory BSP called MaMR. An optimized data sharing strategy to supply the shared data to the different Map and Reduce stages was also designed. We added a new merge phase to MapReduce that can efficiently merge data from the map and reduce modules. Experiments showed that the model and framework present effective performance improvements compared to previous work.

Drug innovation, price controls, and parallel trade.

PubMed

Matteucci, Giorgio; Reverberi, Pierfrancesco

2016-12-21

We study the long-run welfare effects of parallel trade (PT) in pharmaceuticals. We develop a two-country model of PT with endogenous quality, where the pharmaceutical firm negotiates the price of the drug with the government in the foreign country. We show that, even though the foreign government does not consider global R&D costs, (the threat of) PT improves the quality of the drug as long as the foreign consumers' valuation of quality is high enough. We find that the firm's short-run profit may be higher when PT is allowed. Nonetheless, this is neither necessary nor sufficient for improving drug quality in the long run. We also show that improving drug quality is a sufficient condition for PT to increase global welfare. Finally, we show that, when PT is allowed, drug quality may be higher with than without price controls.

Learning and Parallelization Boost Constraint Search

ERIC Educational Resources Information Center

Yun, Xi

2013-01-01

Constraint satisfaction problems are a powerful way to abstract and represent academic and real-world problems from both artificial intelligence and operations research. A constraint satisfaction problem is typically addressed by a sequential constraint solver running on a single processor. Rather than construct a new, parallel solver, this work…

Effective Vectorization with OpenMP 4.5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huber, Joseph N.; Hernandez, Oscar R.; Lopez, Matthew Graham

This paper describes how the Single Instruction Multiple Data (SIMD) model and its extensions in OpenMP work, and how these are implemented in different compilers. Modern processors are highly parallel computational machines which often include multiple processors capable of executing several instructions in parallel. Understanding SIMD and executing instructions in parallel allows the processor to achieve higher performance without increasing the power required to run it. SIMD instructions can significantly reduce the runtime of code by executing a single operation on large groups of data. The SIMD model is so integral to the processor s potential performance that, if SIMDmore » is not utilized, less than half of the processor is ever actually used. Unfortunately, using SIMD instructions is a challenge in higher level languages because most programming languages do not have a way to describe them. Most compilers are capable of vectorizing code by using the SIMD instructions, but there are many code features important for SIMD vectorization that the compiler cannot determine at compile time. OpenMP attempts to solve this by extending the C++/C and Fortran programming languages with compiler directives that express SIMD parallelism. OpenMP is used to pass hints to the compiler about the code to be executed in SIMD. This is a key resource for making optimized code, but it does not change whether or not the code can use SIMD operations. However, in many cases critical functions are limited by a poor understanding of how SIMD instructions are actually implemented, as SIMD can be implemented through vector instructions or simultaneous multi-threading (SMT). We have found that it is often the case that code cannot be vectorized, or is vectorized poorly, because the programmer does not have sufficient knowledge of how SIMD instructions work.« less

Can parallel use of different running shoes decrease running-related injury risk?

PubMed

Malisoux, L; Ramesh, J; Mann, R; Seil, R; Urhausen, A; Theisen, D

2015-02-01

The aim of this study was to determine if runners who use concomitantly different pairs of running shoes are at a lower risk of running-related injury (RRI). Recreational runners (n = 264) participated in this 22-week prospective follow-up and reported all information about their running session characteristics, other sport participation and injuries on a dedicated Internet platform. A RRI was defined as a physical pain or complaint located at the lower limbs or lower back region, sustained during or as a result of running practice and impeding planned running activity for at least 1 day. One-third of the participants (n = 87) experienced at least one RRI during the observation period. The adjusted Cox regression analysis revealed that the parallel use of more than one pair of running shoes was a protective factor [hazard ratio (HR) = 0.614; 95% confidence interval (CI) = 0.389-0.969], while previous injury was a risk factor (HR = 1.722; 95%CI = 1.114-2.661). Additionally, increased mean session distance (km; HR = 0.795; 95%CI = 0.725-0.872) and increased weekly volume of other sports (h/week; HR = 0.848; 95%CI = 0.732-0.982) were associated with lower RRI risk. Multiple shoe use and participation in other sports are strategies potentially leading to a variation of the load applied to the musculoskeletal system. They could be advised to recreational runners to prevent RRI. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Aptaligner: automated software for aligning pseudorandom DNA X-aptamers from next-generation sequencing data.

PubMed

Lu, Emily; Elizondo-Riojas, Miguel-Angel; Chang, Jeffrey T; Volk, David E

2014-06-10

Next-generation sequencing results from bead-based aptamer libraries have demonstrated that traditional DNA/RNA alignment software is insufficient. This is particularly true for X-aptamers containing specialty bases (W, X, Y, Z, ...) that are identified by special encoding. Thus, we sought an automated program that uses the inherent design scheme of bead-based X-aptamers to create a hypothetical reference library and Markov modeling techniques to provide improved alignments. Aptaligner provides this feature as well as length error and noise level cutoff features, is parallelized to run on multiple central processing units (cores), and sorts sequences from a single chip into projects and subprojects.

Processing Solutions for Big Data in Astronomy

NASA Astrophysics Data System (ADS)

Fillatre, L.; Lepiller, D.

2016-09-01

This paper gives a simple introduction to processing solutions applied to massive amounts of data. It proposes a general presentation of the Big Data paradigm. The Hadoop framework, which is considered as the pioneering processing solution for Big Data, is described together with YARN, the integrated Hadoop tool for resource allocation. This paper also presents the main tools for the management of both the storage (NoSQL solutions) and computing capacities (MapReduce parallel processing schema) of a cluster of machines. Finally, more recent processing solutions like Spark are discussed. Big Data frameworks are now able to run complex applications while keeping the programming simple and greatly improving the computing speed.

Checkpointing Shared Memory Programs at the Application-level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bronevetsky, G; Schulz, M; Szwed, P

2004-09-08

Trends in high-performance computing are making it necessary for long-running applications to tolerate hardware faults. The most commonly used approach is checkpoint and restart(CPR)-the state of the computation is saved periodically on disk, and when a failure occurs, the computation is restarted from the last saved state. At present, it is the responsibility of the programmer to instrument applications for CPR. Our group is investigating the use of compiler technology to instrument codes to make them self-checkpointing and self-restarting, thereby providing an automatic solution to the problem of making long-running scientific applications resilient to hardware faults. Our previous work focusedmore » on message-passing programs. In this paper, we describe such a system for shared-memory programs running on symmetric multiprocessors. The system has two components: (i)a pre-compiler for source-to-source modification of applications, and (ii) a runtime system that implements a protocol for coordinating CPR among the threads of the parallel application. For the sake of concreteness, we focus on a non-trivial subset of OpenMP that includes barriers and locks. One of the advantages of this approach is that the ability to tolerate faults becomes embedded within the application itself, so applications become self-checkpointing and self-restarting on any platform. We demonstrate this by showing that our transformed benchmarks can checkpoint and restart on three different platforms (Windows/x86, Linux/x86, and Tru64/Alpha). Our experiments show that the overhead introduced by this approach is usually quite small; they also suggest ways in which the current implementation can be tuned to reduced overheads further.« less

Architectures for reasoning in parallel

NASA Technical Reports Server (NTRS)

Hall, Lawrence O.

1989-01-01

The research conducted has dealt with rule-based expert systems. The algorithms that may lead to effective parallelization of them were investigated. Both the forward and backward chained control paradigms were investigated in the course of this work. The best computer architecture for the developed and investigated algorithms has been researched. Two experimental vehicles were developed to facilitate this research. They are Backpac, a parallel backward chained rule-based reasoning system and Datapac, a parallel forward chained rule-based reasoning system. Both systems have been written in Multilisp, a version of Lisp which contains the parallel construct, future. Applying the future function to a function causes the function to become a task parallel to the spawning task. Additionally, Backpac and Datapac have been run on several disparate parallel processors. The machines are an Encore Multimax with 10 processors, the Concert Multiprocessor with 64 processors, and a 32 processor BBN GP1000. Both the Concert and the GP1000 are switch-based machines. The Multimax has all its processors hung off a common bus. All are shared memory machines, but have different schemes for sharing the memory and different locales for the shared memory. The main results of the investigations come from experiments on the 10 processor Encore and the Concert with partitions of 32 or less processors. Additionally, experiments have been run with a stripped down version of EMYCIN.

The Tera Multithreaded Architecture and Unstructured Meshes

NASA Technical Reports Server (NTRS)

Bokhari, Shahid H.; Mavriplis, Dimitri J.

1998-01-01

The Tera Multithreaded Architecture (MTA) is a new parallel supercomputer currently being installed at San Diego Supercomputing Center (SDSC). This machine has an architecture quite different from contemporary parallel machines. The computational processor is a custom design and the machine uses hardware to support very fine grained multithreading. The main memory is shared, hardware randomized and flat. These features make the machine highly suited to the execution of unstructured mesh problems, which are difficult to parallelize on other architectures. We report the results of a study carried out during July-August 1998 to evaluate the execution of EUL3D, a code that solves the Euler equations on an unstructured mesh, on the 2 processor Tera MTA at SDSC. Our investigation shows that parallelization of an unstructured code is extremely easy on the Tera. We were able to get an existing parallel code (designed for a shared memory machine), running on the Tera by changing only the compiler directives. Furthermore, a serial version of this code was compiled to run in parallel on the Tera by judicious use of directives to invoke the "full/empty" tag bits of the machine to obtain synchronization. This version achieves 212 and 406 Mflop/s on one and two processors respectively, and requires no attention to partitioning or placement of data issues that would be of paramount importance in other parallel architectures.

Parallel Ray Tracing Using the Message Passing Interface

DTIC Science & Technology

2007-09-01

software is available for lens design and for general optical systems modeling. It tends to be designed to run on a single processor and can be very...Cameron, Senior Member, IEEE Abstract—Ray-tracing software is available for lens design and for general optical systems modeling. It tends to be designed to...National Aeronautics and Space Administration (NASA), optical ray tracing, parallel computing, parallel pro- cessing, prime numbers, ray tracing

Framework for Parallel Preprocessing of Microarray Data Using Hadoop

PubMed Central

2018-01-01

Nowadays, microarray technology has become one of the popular ways to study gene expression and diagnosis of disease. National Center for Biology Information (NCBI) hosts public databases containing large volumes of biological data required to be preprocessed, since they carry high levels of noise and bias. Robust Multiarray Average (RMA) is one of the standard and popular methods that is utilized to preprocess the data and remove the noises. Most of the preprocessing algorithms are time-consuming and not able to handle a large number of datasets with thousands of experiments. Parallel processing can be used to address the above-mentioned issues. Hadoop is a well-known and ideal distributed file system framework that provides a parallel environment to run the experiment. In this research, for the first time, the capability of Hadoop and statistical power of R have been leveraged to parallelize the available preprocessing algorithm called RMA to efficiently process microarray data. The experiment has been run on cluster containing 5 nodes, while each node has 16 cores and 16 GB memory. It compares efficiency and the performance of parallelized RMA using Hadoop with parallelized RMA using affyPara package as well as sequential RMA. The result shows the speed-up rate of the proposed approach outperforms the sequential approach and affyPara approach. PMID:29796018

Parallel workflow manager for non-parallel bioinformatic applications to solve large-scale biological problems on a supercomputer.

PubMed

Suplatov, Dmitry; Popova, Nina; Zhumatiy, Sergey; Voevodin, Vladimir; Švedas, Vytas

2016-04-01

Rapid expansion of online resources providing access to genomic, structural, and functional information associated with biological macromolecules opens an opportunity to gain a deeper understanding of the mechanisms of biological processes due to systematic analysis of large datasets. This, however, requires novel strategies to optimally utilize computer processing power. Some methods in bioinformatics and molecular modeling require extensive computational resources. Other algorithms have fast implementations which take at most several hours to analyze a common input on a modern desktop station, however, due to multiple invocations for a large number of subtasks the full task requires a significant computing power. Therefore, an efficient computational solution to large-scale biological problems requires both a wise parallel implementation of resource-hungry methods as well as a smart workflow to manage multiple invocations of relatively fast algorithms. In this work, a new computer software mpiWrapper has been developed to accommodate non-parallel implementations of scientific algorithms within the parallel supercomputing environment. The Message Passing Interface has been implemented to exchange information between nodes. Two specialized threads - one for task management and communication, and another for subtask execution - are invoked on each processing unit to avoid deadlock while using blocking calls to MPI. The mpiWrapper can be used to launch all conventional Linux applications without the need to modify their original source codes and supports resubmission of subtasks on node failure. We show that this approach can be used to process huge amounts of biological data efficiently by running non-parallel programs in parallel mode on a supercomputer. The C++ source code and documentation are available from http://biokinet.belozersky.msu.ru/mpiWrapper .

KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

NASA Astrophysics Data System (ADS)

Leetmaa, Mikael; Skorodumova, Natalia V.

2014-09-01

KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be implemented as plugins following a well-defined API. The plugin modules are loosely coupled to the core KMCLib program via the Python scripting language. KMCLib is written as a Python module with a backend C++ library. After initial compilation of the backend library KMCLib is used as a Python module; input to the program is given as a Python script executed using a standard Python interpreter. We give a detailed description of the features and implementation of the code and demonstrate its scaling behavior and parallel performance with a simple one-dimensional A-B-C lattice KMC model and a more complex three-dimensional lattice KMC model of oxygen-vacancy diffusion in a fluorite structured metal oxide. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Catalogue identifier: AESZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 49 064 No. of bytes in distributed program, including test data, etc.: 1 575 172 Distribution format: tar.gz Programming language: Python and C++. Computer: Any computer that can run a C++ compiler and a Python interpreter. Operating system: Tested on Ubuntu 12.4 LTS, CentOS release 5.9, Mac OSX 10.5.8 and Mac OSX 10.8.2, but should run on any system that can have a C++ compiler, MPI and a Python interpreter. Has the code been vectorized or parallelized?: Yes. From one to hundreds of processors depending on the type of input and simulation. RAM: From a few megabytes to several gigabytes depending on input parameters and the size of the system to simulate. Classification: 4.13, 16.13. External routines: KMCLib uses an external Mersenne Twister pseudo random number generator that is included in the code. A Python 2.7 interpreter and a standard C++ runtime library are needed to run the serial version of the code. For running the parallel version an MPI implementation is needed, such as e.g. MPICH from http://www.mpich.org or Open-MPI from http://www.open-mpi.org. SWIG (obtainable from http://www.swig.org/) and CMake (obtainable from http://www.cmake.org/) are needed for building the backend module, Sphinx (obtainable from http://sphinx-doc.org) for building the documentation and CPPUNIT (obtainable from http://sourceforge.net/projects/cppunit/) for building the C++ unit tests. Nature of problem: Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation cannot reach time scales of relevance for modeling the slow dynamics. Solution method: KMCLib provides an implementation of the kinetic Monte Carlo (KMC) method that solves the slow dynamics problem by utilizing the separation of time scales between fast vibrational motion and the slowly evolving rare-events dynamics. Only the latter is treated explicitly and the system is simulated as jumping between fully equilibrated local energy minima on the slow-dynamics potential energy surface. Restrictions: KMCLib implements the lattice KMC method and is as such restricted to geometries that can be expressed on a grid in space. Unusual features: KMCLib has been designed to be easily customized, to allow for user-defined functionality and integration with other codes. The user can define her own on-the-fly rate calculator via a Python API, so that site-specific elementary process rates, or rates depending on long-range interactions or complex geometrical features can easily be included. KMCLib also allows for on-the-fly analysis with user-defined analysis modules. KMCLib can keep track of individual particle movements and includes tools for mean square displacement analysis, and is therefore particularly well suited for studying diffusion processes at surfaces and in solids. Additional comments: The full documentation of the program is distributed with the code and can also be found at http://www.github.com/leetmaa/KMCLib/manual Running time: rom a few seconds to several days depending on the type of simulation and input parameters.

5. Aerial view of turnpike path running through center of ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

5. Aerial view of turnpike path running through center of photograph along row of trees. 1917 realignment visible along left edge of photograph along edge of forest. Modernized alignment resumes at top right of photograph. View looking north. - Orange Turnpike, Parallel to new Orange Turnpike, Monroe, Orange County, NY

Halvade-RNA: Parallel variant calling from transcriptomic data using MapReduce.

PubMed

Decap, Dries; Reumers, Joke; Herzeel, Charlotte; Costanza, Pascal; Fostier, Jan

2017-01-01

Given the current cost-effectiveness of next-generation sequencing, the amount of DNA-seq and RNA-seq data generated is ever increasing. One of the primary objectives of NGS experiments is calling genetic variants. While highly accurate, most variant calling pipelines are not optimized to run efficiently on large data sets. However, as variant calling in genomic data has become common practice, several methods have been proposed to reduce runtime for DNA-seq analysis through the use of parallel computing. Determining the effectively expressed variants from transcriptomics (RNA-seq) data has only recently become possible, and as such does not yet benefit from efficiently parallelized workflows. We introduce Halvade-RNA, a parallel, multi-node RNA-seq variant calling pipeline based on the GATK Best Practices recommendations. Halvade-RNA makes use of the MapReduce programming model to create and manage parallel data streams on which multiple instances of existing tools such as STAR and GATK operate concurrently. Whereas the single-threaded processing of a typical RNA-seq sample requires ∼28h, Halvade-RNA reduces this runtime to ∼2h using a small cluster with two 20-core machines. Even on a single, multi-core workstation, Halvade-RNA can significantly reduce runtime compared to using multi-threading, thus providing for a more cost-effective processing of RNA-seq data. Halvade-RNA is written in Java and uses the Hadoop MapReduce 2.0 API. It supports a wide range of distributions of Hadoop, including Cloudera and Amazon EMR.

Biocellion: accelerating computer simulation of multicellular biological system models.

PubMed

Kang, Seunghwa; Kahan, Simon; McDermott, Jason; Flann, Nicholas; Shmulevich, Ilya

2014-11-01

Biological system behaviors are often the outcome of complex interactions among a large number of cells and their biotic and abiotic environment. Computational biologists attempt to understand, predict and manipulate biological system behavior through mathematical modeling and computer simulation. Discrete agent-based modeling (in combination with high-resolution grids to model the extracellular environment) is a popular approach for building biological system models. However, the computational complexity of this approach forces computational biologists to resort to coarser resolution approaches to simulate large biological systems. High-performance parallel computers have the potential to address the computing challenge, but writing efficient software for parallel computers is difficult and time-consuming. We have developed Biocellion, a high-performance software framework, to solve this computing challenge using parallel computers. To support a wide range of multicellular biological system models, Biocellion asks users to provide their model specifics by filling the function body of pre-defined model routines. Using Biocellion, modelers without parallel computing expertise can efficiently exploit parallel computers with less effort than writing sequential programs from scratch. We simulate cell sorting, microbial patterning and a bacterial system in soil aggregate as case studies. Biocellion runs on x86 compatible systems with the 64 bit Linux operating system and is freely available for academic use. Visit http://biocellion.com for additional information. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

2DRMP: A suite of two-dimensional R-matrix propagation codes

NASA Astrophysics Data System (ADS)

Scott, N. S.; Scott, M. P.; Burke, P. G.; Stitt, T.; Faro-Maza, V.; Denis, C.; Maniopoulou, A.

2009-12-01

The R-matrix method has proved to be a remarkably stable, robust and efficient technique for solving the close-coupling equations that arise in electron and photon collisions with atoms, ions and molecules. During the last thirty-four years a series of related R-matrix program packages have been published periodically in CPC. These packages are primarily concerned with low-energy scattering where the incident energy is insufficient to ionise the target. In this paper we describe 2DRMP, a suite of two-dimensional R-matrix propagation programs aimed at creating virtual experiments on high performance and grid architectures to enable the study of electron scattering from H-like atoms and ions at intermediate energies. Program summaryProgram title: 2DRMP Catalogue identifier: AEEA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 196 717 No. of bytes in distributed program, including test data, etc.: 3 819 727 Distribution format: tar.gz Programming language: Fortran 95, MPI Computer: Tested on CRAY XT4 [1]; IBM eServer 575 [2]; Itanium II cluster [3] Operating system: Tested on UNICOS/lc [1]; IBM AIX [2]; Red Hat Linux Enterprise AS [3] Has the code been vectorised or parallelised?: Yes. 16 cores were used for small test run Classification: 2.4 External routines: BLAS, LAPACK, PBLAS, ScaLAPACK Subprograms used: ADAZ_v1_1 Nature of problem: 2DRMP is a suite of programs aimed at creating virtual experiments on high performance architectures to enable the study of electron scattering from H-like atoms and ions at intermediate energies. Solution method: Two-dimensional R-matrix propagation theory. The (r,r) space of the internal region is subdivided into a number of subregions. Local R-matrices are constructed within each subregion and used to propagate a global R-matrix, ℜ, across the internal region. On the boundary of the internal region ℜ is transformed onto the IERM target state basis. Thus, the two-dimensional R-matrix propagation technique transforms an intractable problem into a series of tractable problems enabling the internal region to be extended far beyond that which is possible with the standard one-sector codes. A distinctive feature of the method is that both electrons are treated identically and the R-matrix basis states are constructed to allow for both electrons to be in the continuum. The subregion size is flexible and can be adjusted to accommodate the number of cores available. Restrictions: The implementation is currently restricted to electron scattering from H-like atoms and ions. Additional comments: The programs have been designed to operate on serial computers and to exploit the distributed memory parallelism found on tightly coupled high performance clusters and supercomputers. 2DRMP has been systematically and comprehensively documented using ROBODoc [4] which is an API documentation tool that works by extracting specially formatted headers from the program source code and writing them to documentation files. Running time: The wall clock running time for the small test run using 16 cores and performed on [3] is as follows: bp (7 s); rint2 (34 s); newrd (32 s); diag (21 s); amps (11 s); prop (24 s). References:HECToR, CRAY XT4 running UNICOS/lc, http://www.hector.ac.uk/, accessed 22 July, 2009. HPCx, IBM eServer 575 running IBM AIX, http://www.hpcx.ac.uk/, accessed 22 July, 2009. HP Cluster, Itanium II cluster running Red Hat Linux Enterprise AS, Queen s University Belfast, http://www.qub.ac.uk/directorates/InformationServices/Research/HighPerformanceComputing/Services/Hardware/HPResearch/, accessed 22 July, 2009. Automating Software Documentation with ROBODoc, http://www.xs4all.nl/~rfsber/Robo/, accessed 22 July, 2009.

The NLstart2run study: health effects of a running promotion program in novice runners, design of a prospective cohort study.

PubMed

Kluitenberg, Bas; van Middelkoop, Marienke; Diercks, Ron L; Hartgens, Fred; Verhagen, Evert; Smits, Dirk-Wouter; Buist, Ida; van der Worp, Henk

2013-07-26

Running is associated with desirable lifestyle changes. Therefore several initiatives have been undertaken to promote running. Exact data on the health effects as a result of participating in a short-term running promotion program, however, is scarce. One important reason for dropout from a running program is a running-related injury (RRI). The incidence of RRIs is high, especially in novice runners. Several studies examined potential risk factors for RRIs, however, due to the often underpowered studies it is not possible to reveal the complex mechanism leading to an RRI yet.The primary objectives are to determine short- and long-term health effects of a nationwide "Start to Run" program and to identify determinants for RRIs in novice runners. Secondary objectives include examining reasons and determinants for dropout, medical consumption and economical consequences of RRIs as a result of a running promotion program. The NLstart2run study is a multi-center prospective cohort study with a follow-up at 6, 12, 24 and 52 weeks. All participants that sign up for the Start to Run program in 2013, which is offered by the Dutch Athletics Federation, will be asked to participate in the study.During the running program a digital running log will be completed by the participants every week to administer exposure and running related pain. After the running program the log will be completed every second week. An RRI is defined as any musculoskeletal ailment of the lower extremity or back that the participant attributed to running and hampers running ability for at least one week. The NLstart2run study will provide insight into the short- and long-term health effects as a result of a short-term running promotion program. Reasons and determinants for dropout from a running promotion program will be examined as well. The study will result in several leads for future RRI prevention and as a result minimize dropout due to injury. This information may increase the effectiveness of future running promotion programs and will thereby contribute positively to public health. The Netherlands National Trial Register NTR3676. The NTR is part of the WHO Primary Registries.

Arc4nix: A cross-platform geospatial analytical library for cluster and cloud computing

NASA Astrophysics Data System (ADS)

Tang, Jingyin; Matyas, Corene J.

2018-02-01

Big Data in geospatial technology is a grand challenge for processing capacity. The ability to use a GIS for geospatial analysis on Cloud Computing and High Performance Computing (HPC) clusters has emerged as a new approach to provide feasible solutions. However, users lack the ability to migrate existing research tools to a Cloud Computing or HPC-based environment because of the incompatibility of the market-dominating ArcGIS software stack and Linux operating system. This manuscript details a cross-platform geospatial library "arc4nix" to bridge this gap. Arc4nix provides an application programming interface compatible with ArcGIS and its Python library "arcpy". Arc4nix uses a decoupled client-server architecture that permits geospatial analytical functions to run on the remote server and other functions to run on the native Python environment. It uses functional programming and meta-programming language to dynamically construct Python codes containing actual geospatial calculations, send them to a server and retrieve results. Arc4nix allows users to employ their arcpy-based script in a Cloud Computing and HPC environment with minimal or no modification. It also supports parallelizing tasks using multiple CPU cores and nodes for large-scale analyses. A case study of geospatial processing of a numerical weather model's output shows that arcpy scales linearly in a distributed environment. Arc4nix is open-source software.

Automatic Generation of Directive-Based Parallel Programs for Shared Memory Parallel Systems

NASA Technical Reports Server (NTRS)

Jin, Hao-Qiang; Yan, Jerry; Frumkin, Michael

2000-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. As great progress was made in hardware and software technologies, performance of parallel programs with compiler directives has demonstrated large improvement. The introduction of OpenMP directives, the industrial standard for shared-memory programming, has minimized the issue of portability. Due to its ease of programming and its good performance, the technique has become very popular. In this study, we have extended CAPTools, a computer-aided parallelization toolkit, to automatically generate directive-based, OpenMP, parallel programs. We outline techniques used in the implementation of the tool and present test results on the NAS parallel benchmarks and ARC3D, a CFD application. This work demonstrates the great potential of using computer-aided tools to quickly port parallel programs and also achieve good performance.

Accelerating the Gillespie Exact Stochastic Simulation Algorithm using hybrid parallel execution on graphics processing units.

PubMed

Komarov, Ivan; D'Souza, Roshan M

2012-01-01

The Gillespie Stochastic Simulation Algorithm (GSSA) and its variants are cornerstone techniques to simulate reaction kinetics in situations where the concentration of the reactant is too low to allow deterministic techniques such as differential equations. The inherent limitations of the GSSA include the time required for executing a single run and the need for multiple runs for parameter sweep exercises due to the stochastic nature of the simulation. Even very efficient variants of GSSA are prohibitively expensive to compute and perform parameter sweeps. Here we present a novel variant of the exact GSSA that is amenable to acceleration by using graphics processing units (GPUs). We parallelize the execution of a single realization across threads in a warp (fine-grained parallelism). A warp is a collection of threads that are executed synchronously on a single multi-processor. Warps executing in parallel on different multi-processors (coarse-grained parallelism) simultaneously generate multiple trajectories. Novel data-structures and algorithms reduce memory traffic, which is the bottleneck in computing the GSSA. Our benchmarks show an 8×-120× performance gain over various state-of-the-art serial algorithms when simulating different types of models.

Parallel distributed, reciprocal Monte Carlo radiation in coupled, large eddy combustion simulations

NASA Astrophysics Data System (ADS)

Hunsaker, Isaac L.

Radiation is the dominant mode of heat transfer in high temperature combustion environments. Radiative heat transfer affects the gas and particle phases, including all the associated combustion chemistry. The radiative properties are in turn affected by the turbulent flow field. This bi-directional coupling of radiation turbulence interactions poses a major challenge in creating parallel-capable, high-fidelity combustion simulations. In this work, a new model was developed in which reciprocal monte carlo radiation was coupled with a turbulent, large-eddy simulation combustion model. A technique wherein domain patches are stitched together was implemented to allow for scalable parallelism. The combustion model runs in parallel on a decomposed domain. The radiation model runs in parallel on a recomposed domain. The recomposed domain is stored on each processor after information sharing of the decomposed domain is handled via the message passing interface. Verification and validation testing of the new radiation model were favorable. Strong scaling analyses were performed on the Ember cluster and the Titan cluster for the CPU-radiation model and GPU-radiation model, respectively. The model demonstrated strong scaling to over 1,700 and 16,000 processing cores on Ember and Titan, respectively.

Efficient Helicopter Aerodynamic and Aeroacoustic Predictions on Parallel Computers

NASA Technical Reports Server (NTRS)

Wissink, Andrew M.; Lyrintzis, Anastasios S.; Strawn, Roger C.; Oliker, Leonid; Biswas, Rupak

1996-01-01

This paper presents parallel implementations of two codes used in a combined CFD/Kirchhoff methodology to predict the aerodynamics and aeroacoustics properties of helicopters. The rotorcraft Navier-Stokes code, TURNS, computes the aerodynamic flowfield near the helicopter blades and the Kirchhoff acoustics code computes the noise in the far field, using the TURNS solution as input. The overall parallel strategy adds MPI message passing calls to the existing serial codes to allow for communication between processors. As a result, the total code modifications required for parallel execution are relatively small. The biggest bottleneck in running the TURNS code in parallel comes from the LU-SGS algorithm that solves the implicit system of equations. We use a new hybrid domain decomposition implementation of LU-SGS to obtain good parallel performance on the SP-2. TURNS demonstrates excellent parallel speedups for quasi-steady and unsteady three-dimensional calculations of a helicopter blade in forward flight. The execution rate attained by the code on 114 processors is six times faster than the same cases run on one processor of the Cray C-90. The parallel Kirchhoff code also shows excellent parallel speedups and fast execution rates. As a performance demonstration, unsteady acoustic pressures are computed at 1886 far-field observer locations for a sample acoustics problem. The calculation requires over two hundred hours of CPU time on one C-90 processor but takes only a few hours on 80 processors of the SP2. The resultant far-field acoustic field is analyzed with state of-the-art audio and video rendering of the propagating acoustic signals.

The NLstart2run study: health effects of a running promotion program in novice runners, design of a prospective cohort study

PubMed Central

2013-01-01

Background Running is associated with desirable lifestyle changes. Therefore several initiatives have been undertaken to promote running. Exact data on the health effects as a result of participating in a short-term running promotion program, however, is scarce. One important reason for dropout from a running program is a running-related injury (RRI). The incidence of RRIs is high, especially in novice runners. Several studies examined potential risk factors for RRIs, however, due to the often underpowered studies it is not possible to reveal the complex mechanism leading to an RRI yet. The primary objectives are to determine short- and long-term health effects of a nationwide “Start to Run” program and to identify determinants for RRIs in novice runners. Secondary objectives include examining reasons and determinants for dropout, medical consumption and economical consequences of RRIs as a result of a running promotion program. Methods/design The NLstart2run study is a multi-center prospective cohort study with a follow-up at 6, 12, 24 and 52 weeks. All participants that sign up for the Start to Run program in 2013, which is offered by the Dutch Athletics Federation, will be asked to participate in the study. During the running program a digital running log will be completed by the participants every week to administer exposure and running related pain. After the running program the log will be completed every second week. An RRI is defined as any musculoskeletal ailment of the lower extremity or back that the participant attributed to running and hampers running ability for at least one week. Discussion The NLstart2run study will provide insight into the short- and long-term health effects as a result of a short-term running promotion program. Reasons and determinants for dropout from a running promotion program will be examined as well. The study will result in several leads for future RRI prevention and as a result minimize dropout due to injury. This information may increase the effectiveness of future running promotion programs and will thereby contribute positively to public health. Trial registration The Netherlands National Trial Register NTR3676. The NTR is part of the WHO Primary Registries. PMID:23890182

Population annealing with weighted averages: A Monte Carlo method for rough free-energy landscapes

NASA Astrophysics Data System (ADS)

Machta, J.

2010-08-01

The population annealing algorithm introduced by Hukushima and Iba is described. Population annealing combines simulated annealing and Boltzmann weighted differential reproduction within a population of replicas to sample equilibrium states. Population annealing gives direct access to the free energy. It is shown that unbiased measurements of observables can be obtained by weighted averages over many runs with weight factors related to the free-energy estimate from the run. Population annealing is well suited to parallelization and may be a useful alternative to parallel tempering for systems with rough free-energy landscapes such as spin glasses. The method is demonstrated for spin glasses.

Local rollback for fault-tolerance in parallel computing systems

DOEpatents

Blumrich, Matthias A [Yorktown Heights, NY; Chen, Dong [Yorktown Heights, NY; Gara, Alan [Yorktown Heights, NY; Giampapa, Mark E [Yorktown Heights, NY; Heidelberger, Philip [Yorktown Heights, NY; Ohmacht, Martin [Yorktown Heights, NY; Steinmacher-Burow, Burkhard [Boeblingen, DE; Sugavanam, Krishnan [Yorktown Heights, NY

2012-01-24

A control logic device performs a local rollback in a parallel super computing system. The super computing system includes at least one cache memory device. The control logic device determines a local rollback interval. The control logic device runs at least one instruction in the local rollback interval. The control logic device evaluates whether an unrecoverable condition occurs while running the at least one instruction during the local rollback interval. The control logic device checks whether an error occurs during the local rollback. The control logic device restarts the local rollback interval if the error occurs and the unrecoverable condition does not occur during the local rollback interval.

Children's Fitness. Managing a Running Program.

ERIC Educational Resources Information Center

Hinkle, J. Scott; Tuckman, Bruce W.

1987-01-01

A running program to increase the cardiovascular fitness levels of fourth-, fifth-, and sixth-grade children is described. Discussed are the running environment, implementation of a running program, feedback, and reinforcement. (MT)

Extreme-Scale Stochastic Particle Tracing for Uncertain Unsteady Flow Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Hanqi; He, Wenbin; Seo, Sangmin

2016-11-13

We present an efficient and scalable solution to estimate uncertain transport behaviors using stochastic flow maps (SFM,) for visualizing and analyzing uncertain unsteady flows. SFM computation is extremely expensive because it requires many Monte Carlo runs to trace densely seeded particles in the flow. We alleviate the computational cost by decoupling the time dependencies in SFMs so that we can process adjacent time steps independently and then compose them together for longer time periods. Adaptive refinement is also used to reduce the number of runs for each location. We then parallelize over tasks—packets of particles in our design—to achieve highmore » efficiency in MPI/thread hybrid programming. Such a task model also enables CPU/GPU coprocessing. We show the scalability on two supercomputers, Mira (up to 1M Blue Gene/Q cores) and Titan (up to 128K Opteron cores and 8K GPUs), that can trace billions of particles in seconds.« less

An Automatic User-Adapted Physical Activity Classification Method Using Smartphones.

PubMed

Li, Pengfei; Wang, Yu; Tian, Yu; Zhou, Tian-Shu; Li, Jing-Song

2017-03-01

In recent years, an increasing number of people have become concerned about their health. Most chronic diseases are related to lifestyle, and daily activity records can be used as an important indicator of health. Specifically, using advanced technology to automatically monitor actual activities can effectively prevent and manage chronic diseases. The data used in this paper were obtained from acceleration sensors and gyroscopes integrated in smartphones. We designed an efficient Adaboost-Stump running on a smartphone to classify five common activities: cycling, running, sitting, standing, and walking and achieved a satisfactory classification accuracy of 98%. We designed an online learning method, and the classification model requires continuous training with actual data. The parameters in the model then become increasingly fitted to the specific user, which allows the classification accuracy to reach 95% under different use environments. In addition, this paper also utilized the OpenCL framework to design the program in parallel. This process can enhance the computing efficiency approximately ninefold.

Design and implementation of a hybrid MPI-CUDA model for the Smith-Waterman algorithm.

PubMed

Khaled, Heba; Faheem, Hossam El Deen Mostafa; El Gohary, Rania

2015-01-01

This paper provides a novel hybrid model for solving the multiple pair-wise sequence alignment problem combining message passing interface and CUDA, the parallel computing platform and programming model invented by NVIDIA. The proposed model targets homogeneous cluster nodes equipped with similar Graphical Processing Unit (GPU) cards. The model consists of the Master Node Dispatcher (MND) and the Worker GPU Nodes (WGN). The MND distributes the workload among the cluster working nodes and then aggregates the results. The WGN performs the multiple pair-wise sequence alignments using the Smith-Waterman algorithm. We also propose a modified implementation to the Smith-Waterman algorithm based on computing the alignment matrices row-wise. The experimental results demonstrate a considerable reduction in the running time by increasing the number of the working GPU nodes. The proposed model achieved a performance of about 12 Giga cell updates per second when we tested against the SWISS-PROT protein knowledge base running on four nodes.

The seasonal-cycle climate model

NASA Technical Reports Server (NTRS)

Marx, L.; Randall, D. A.

1981-01-01

The seasonal cycle run which will become the control run for the comparison with runs utilizing codes and parameterizations developed by outside investigators is discussed. The climate model currently exists in two parallel versions: one running on the Amdahl and the other running on the CYBER 203. These two versions are as nearly identical as machine capability and the requirement for high speed performance will allow. Developmental changes are made on the Amdahl/CMS version for ease of testing and rapidity of turnaround. The changes are subsequently incorporated into the CYBER 203 version using vectorization techniques where speed improvement can be realized. The 400 day seasonal cycle run serves as a control run for both medium and long range climate forecasts alsensitivity studies.

Oak Ridge Institutional Cluster Autotune Test Drive Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jibonananda, Sanyal; New, Joshua Ryan

2014-02-01

The Oak Ridge Institutional Cluster (OIC) provides general purpose computational resources for the ORNL staff to run computation heavy jobs that are larger than desktop applications but do not quite require the scale and power of the Oak Ridge Leadership Computing Facility (OLCF). This report details the efforts made and conclusions derived in performing a short test drive of the cluster resources on Phase 5 of the OIC. EnergyPlus was used in the analysis as a candidate user program and the overall software environment was evaluated against anticipated challenges experienced with resources such as the shared memory-Nautilus (JICS) and Titanmore » (OLCF). The OIC performed within reason and was found to be acceptable in the context of running EnergyPlus simulations. The number of cores per node and the availability of scratch space per node allow non-traditional desktop focused applications to leverage parallel ensemble execution. Although only individual runs of EnergyPlus were executed, the software environment on the OIC appeared suitable to run ensemble simulations with some modifications to the Autotune workflow. From a standpoint of general usability, the system supports common Linux libraries, compilers, standard job scheduling software (Torque/Moab), and the OpenMPI library (the only MPI library) for MPI communications. The file system is a Panasas file system which literature indicates to be an efficient file system.« less

A strategy for reducing turnaround time in design optimization using a distributed computer system

NASA Technical Reports Server (NTRS)

Young, Katherine C.; Padula, Sharon L.; Rogers, James L.

1988-01-01

There is a need to explore methods for reducing lengthly computer turnaround or clock time associated with engineering design problems. Different strategies can be employed to reduce this turnaround time. One strategy is to run validated analysis software on a network of existing smaller computers so that portions of the computation can be done in parallel. This paper focuses on the implementation of this method using two types of problems. The first type is a traditional structural design optimization problem, which is characterized by a simple data flow and a complicated analysis. The second type of problem uses an existing computer program designed to study multilevel optimization techniques. This problem is characterized by complicated data flow and a simple analysis. The paper shows that distributed computing can be a viable means for reducing computational turnaround time for engineering design problems that lend themselves to decomposition. Parallel computing can be accomplished with a minimal cost in terms of hardware and software.

Parallel Event Analysis Under Unix

NASA Astrophysics Data System (ADS)

Looney, S.; Nilsson, B. S.; Oest, T.; Pettersson, T.; Ranjard, F.; Thibonnier, J.-P.

The ALEPH experiment at LEP, the CERN CN division and Digital Equipment Corp. have, in a joint project, developed a parallel event analysis system. The parallel physics code is identical to ALEPH's standard analysis code, ALPHA, only the organisation of input/output is changed. The user may switch between sequential and parallel processing by simply changing one input "card". The initial implementation runs on an 8-node DEC 3000/400 farm, using the PVM software, and exhibits a near-perfect speed-up linearity, reducing the turn-around time by a factor of 8.

RAMA: A file system for massively parallel computers

NASA Technical Reports Server (NTRS)

Miller, Ethan L.; Katz, Randy H.

1993-01-01

This paper describes a file system design for massively parallel computers which makes very efficient use of a few disks per processor. This overcomes the traditional I/O bottleneck of massively parallel machines by storing the data on disks within the high-speed interconnection network. In addition, the file system, called RAMA, requires little inter-node synchronization, removing another common bottleneck in parallel processor file systems. Support for a large tertiary storage system can easily be integrated in lo the file system; in fact, RAMA runs most efficiently when tertiary storage is used.

A Family of ACO Routing Protocols for Mobile Ad Hoc Networks

PubMed Central

Rupérez Cañas, Delfín; Sandoval Orozco, Ana Lucila; García Villalba, Luis Javier; Kim, Tai-hoon

2017-01-01

In this work, an ACO routing protocol for mobile ad hoc networks based on AntHocNet is specified. As its predecessor, this new protocol, called AntOR, is hybrid in the sense that it contains elements from both reactive and proactive routing. Specifically, it combines a reactive route setup process with a proactive route maintenance and improvement process. Key aspects of the AntOR protocol are the disjoint-link and disjoint-node routes, separation between the regular pheromone and the virtual pheromone in the diffusion process and the exploration of routes, taking into consideration the number of hops in the best routes. In this work, a family of ACO routing protocols based on AntOR is also specified. These protocols are based on protocol successive refinements. In this work, we also present a parallelized version of AntOR that we call PAntOR. Using programming multiprocessor architectures based on the shared memory protocol, PAntOR allows running tasks in parallel using threads. This parallelization is applicable in the route setup phase, route local repair process and link failure notification. In addition, a variant of PAntOR that consists of having more than one interface, which we call PAntOR-MI (PAntOR-Multiple Interface), is specified. This approach parallelizes the sending of broadcast messages by interface through threads. PMID:28531159

Scalable Molecular Dynamics with NAMD

PubMed Central

Phillips, James C.; Braun, Rosemary; Wang, Wei; Gumbart, James; Tajkhorshid, Emad; Villa, Elizabeth; Chipot, Christophe; Skeel, Robert D.; Kalé, Laxmikant; Schulten, Klaus

2008-01-01

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on low-cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This paper, directed to novices as well as experts, first introduces concepts and methods used in the NAMD program, describing the classical molecular dynamics force field, equations of motion, and integration methods along with the efficient electrostatics evaluation algorithms employed and temperature and pressure controls used. Features for steering the simulation across barriers and for calculating both alchemical and conformational free energy differences are presented. The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. The factors affecting the serial and parallel performance of a simulation are discussed. Next, typical NAMD use is illustrated with representative applications to a small, a medium, and a large biomolecular system, highlighting particular features of NAMD, e.g., the Tcl scripting language. Finally, the paper provides a list of the key features of NAMD and discusses the benefits of combining NAMD with the molecular graphics/sequence analysis software VMD and the grid computing/collaboratory software BioCoRE. NAMD is distributed free of charge with source code at www.ks.uiuc.edu. PMID:16222654

A communication-avoiding, hybrid-parallel, rank-revealing orthogonalization method.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoemmen, Mark

2010-11-01

Orthogonalization consumes much of the run time of many iterative methods for solving sparse linear systems and eigenvalue problems. Commonly used algorithms, such as variants of Gram-Schmidt or Householder QR, have performance dominated by communication. Here, 'communication' includes both data movement between the CPU and memory, and messages between processors in parallel. Our Tall Skinny QR (TSQR) family of algorithms requires asymptotically fewer messages between processors and data movement between CPU and memory than typical orthogonalization methods, yet achieves the same accuracy as Householder QR factorization. Furthermore, in block orthogonalizations, TSQR is faster and more accurate than existing approaches formore » orthogonalizing the vectors within each block ('normalization'). TSQR's rank-revealing capability also makes it useful for detecting deflation in block iterative methods, for which existing approaches sacrifice performance, accuracy, or both. We have implemented a version of TSQR that exploits both distributed-memory and shared-memory parallelism, and supports real and complex arithmetic. Our implementation is optimized for the case of orthogonalizing a small number (5-20) of very long vectors. The shared-memory parallel component uses Intel's Threading Building Blocks, though its modular design supports other shared-memory programming models as well, including computation on the GPU. Our implementation achieves speedups of 2 times or more over competing orthogonalizations. It is available now in the development branch of the Trilinos software package, and will be included in the 10.8 release.« less

FLY MPI-2: a parallel tree code for LSS

NASA Astrophysics Data System (ADS)

Becciani, U.; Comparato, M.; Antonuccio-Delogu, V.

2006-04-01

New version program summaryProgram title: FLY 3.1 Catalogue identifier: ADSC_v2_0 Licensing provisions: yes Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSC_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland No. of lines in distributed program, including test data, etc.: 158 172 No. of bytes in distributed program, including test data, etc.: 4 719 953 Distribution format: tar.gz Programming language: Fortran 90, C Computer: Beowulf cluster, PC, MPP systems Operating system: Linux, Aix RAM: 100M words Catalogue identifier of previous version: ADSC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 155 (2003) 159 Does the new version supersede the previous version?: yes Nature of problem: FLY is a parallel collisionless N-body code for the calculation of the gravitational force Solution method: FLY is based on the hierarchical oct-tree domain decomposition introduced by Barnes and Hut (1986) Reasons for the new version: The new version of FLY is implemented by using the MPI-2 standard: the distributed version 3.1 was developed by using the MPICH2 library on a PC Linux cluster. Today the FLY performance allows us to consider the FLY code among the most powerful parallel codes for tree N-body simulations. Another important new feature regards the availability of an interface with hydrodynamical Paramesh based codes. Simulations must follow a box large enough to accurately represent the power spectrum of fluctuations on very large scales so that we may hope to compare them meaningfully with real data. The number of particles then sets the mass resolution of the simulation, which we would like to make as fine as possible. The idea to build an interface between two codes, that have different and complementary cosmological tasks, allows us to execute complex cosmological simulations with FLY, specialized for DM evolution, and a code specialized for hydrodynamical components that uses a Paramesh block structure. Summary of revisions: The parallel communication schema was totally changed. The new version adopts the MPICH2 library. Now FLY can be executed on all Unix systems having an MPI-2 standard library. The main data structure, is declared in a module procedure of FLY (fly_h.F90 routine). FLY creates the MPI Window object for one-sided communication for all the shared arrays, with a call like the following: CALL MPI_WIN_CREATE(POS, SIZE, REAL8, MPI_INFO_NULL, MPI_COMM_WORLD, WIN_POS, IERR) the following main window objects are created: win_pos, win_vel, win_acc: particles positions velocities and accelerations, win_pos_cell, win_mass_cell, win_quad, win_subp, win_grouping: cells positions, masses, quadrupole momenta, tree structure and grouping cells. Other windows are created for dynamic load balance and global counters. Restrictions: The program uses the leapfrog integrator schema, but could be changed by the user. Unusual features: FLY uses the MPI-2 standard: the MPICH2 library on Linux systems was adopted. To run this version of FLY the working directory must be shared among all the processors that execute FLY. Additional comments: Full documentation for the program is included in the distribution in the form of a README file, a User Guide and a Reference manuscript. Running time: IBM Linux Cluster 1350, 512 nodes with 2 processors for each node and 2 GB RAM for each processor, at Cineca, was adopted to make performance tests. Processor type: Intel Xeon Pentium IV 3.0 GHz and 512 KB cache (128 nodes have Nocona processors). Internal Network: Myricom LAN Card "C" Version and "D" Version. Operating System: Linux SuSE SLES 8. The code was compiled using the mpif90 compiler version 8.1 and with basic optimization options in order to have performances that could be useful compared with other generic clusters Processors

g_contacts: Fast contact search in bio-molecular ensemble data

NASA Astrophysics Data System (ADS)

Blau, Christian; Grubmuller, Helmut

2013-12-01

Short-range interatomic interactions govern many bio-molecular processes. Therefore, identifying close interaction partners in ensemble data is an essential task in structural biology and computational biophysics. A contact search can be cast as a typical range search problem for which efficient algorithms have been developed. However, none of those has yet been adapted to the context of macromolecular ensembles, particularly in a molecular dynamics (MD) framework. Here a set-decomposition algorithm is implemented which detects all contacting atoms or residues in maximum O(Nlog(N)) run-time, in contrast to the O(N2) complexity of a brute-force approach. Catalogue identifier: AEQA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQA_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 8945 No. of bytes in distributed program, including test data, etc.: 981604 Distribution format: tar.gz Programming language: C99. Computer: PC. Operating system: Linux. RAM: ≈Size of input frame Classification: 3, 4.14. External routines: Gromacs 4.6[1] Nature of problem: Finding atoms or residues that are closer to one another than a given cut-off. Solution method: Excluding distant atoms from distance calculations by decomposing the given set of atoms into disjoint subsets. Running time:≤O(Nlog(N)) References: [1] S. Pronk, S. Pall, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J.C. Smith, P. M. Kasson, D. van der Spoel, B. Hess and Erik Lindahl, Gromacs 4.5: a high-throughput and highly parallel open source molecular simulation toolkit, Bioinformatics 29 (7) (2013).

Code C# for chaos analysis of relativistic many-body systems

NASA Astrophysics Data System (ADS)

Grossu, I. V.; Besliu, C.; Jipa, Al.; Bordeianu, C. C.; Felea, D.; Stan, E.; Esanu, T.

2010-08-01

This work presents a new Microsoft Visual C# .NET code library, conceived as a general object oriented solution for chaos analysis of three-dimensional, relativistic many-body systems. In this context, we implemented the Lyapunov exponent and the “fragmentation level” (defined using the graph theory and the Shannon entropy). Inspired by existing studies on billiard nuclear models and clusters of galaxies, we tried to apply the virial theorem for a simplified many-body system composed by nucleons. A possible application of the “virial coefficient” to the stability analysis of chaotic systems is also discussed. Catalogue identifier: AEGH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 30 053 No. of bytes in distributed program, including test data, etc.: 801 258 Distribution format: tar.gz Programming language: Visual C# .NET 2005 Computer: PC Operating system: .Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread RAM: 128 Megabytes Classification: 6.2, 6.5 External routines: .Net Framework 2.0 Library Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems. Object oriented solution, easy to reuse, extend and customize, in any development environment which accepts .Net assemblies or COM components. Implementation of: Lyapunov exponent, “fragmentation level”, “average system radius”, “virial coefficient”, and energy conservation precision test. Additional comments: Easy copy/paste based deployment method. Running time: Quadratic complexity.

Performance Measurement, Visualization and Modeling of Parallel and Distributed Programs

NASA Technical Reports Server (NTRS)

Yan, Jerry C.; Sarukkai, Sekhar R.; Mehra, Pankaj; Lum, Henry, Jr. (Technical Monitor)

1994-01-01

This paper presents a methodology for debugging the performance of message-passing programs on both tightly coupled and loosely coupled distributed-memory machines. The AIMS (Automated Instrumentation and Monitoring System) toolkit, a suite of software tools for measurement and analysis of performance, is introduced and its application illustrated using several benchmark programs drawn from the field of computational fluid dynamics. AIMS includes (i) Xinstrument, a powerful source-code instrumentor, which supports both Fortran77 and C as well as a number of different message-passing libraries including Intel's NX Thinking Machines' CMMD, and PVM; (ii) Monitor, a library of timestamping and trace -collection routines that run on supercomputers (such as Intel's iPSC/860, Delta, and Paragon and Thinking Machines' CM5) as well as on networks of workstations (including Convex Cluster and SparcStations connected by a LAN); (iii) Visualization Kernel, a trace-animation facility that supports source-code clickback, simultaneous visualization of computation and communication patterns, as well as analysis of data movements; (iv) Statistics Kernel, an advanced profiling facility, that associates a variety of performance data with various syntactic components of a parallel program; (v) Index Kernel, a diagnostic tool that helps pinpoint performance bottlenecks through the use of abstract indices; (vi) Modeling Kernel, a facility for automated modeling of message-passing programs that supports both simulation -based and analytical approaches to performance prediction and scalability analysis; (vii) Intrusion Compensator, a utility for recovering true performance from observed performance by removing the overheads of monitoring and their effects on the communication pattern of the program; and (viii) Compatibility Tools, that convert AIMS-generated traces into formats used by other performance-visualization tools, such as ParaGraph, Pablo, and certain AVS/Explorer modules.

Generating unstructured nuclear reactor core meshes in parallel

DOE PAGES

Jain, Rajeev; Tautges, Timothy J.

2014-10-24

Recent advances in supercomputers and parallel solver techniques have enabled users to run large simulations problems using millions of processors. Techniques for multiphysics nuclear reactor core simulations are under active development in several countries. Most of these techniques require large unstructured meshes that can be hard to generate in a standalone desktop computers because of high memory requirements, limited processing power, and other complexities. We have previously reported on a hierarchical lattice-based approach for generating reactor core meshes. Here, we describe efforts to exploit coarse-grained parallelism during reactor assembly and reactor core mesh generation processes. We highlight several reactor coremore » examples including a very high temperature reactor, a full-core model of the Korean MONJU reactor, a ¼ pressurized water reactor core, the fast reactor Experimental Breeder Reactor-II core with a XX09 assembly, and an advanced breeder test reactor core. The times required to generate large mesh models, along with speedups obtained from running these problems in parallel, are reported. A graphical user interface to the tools described here has also been developed.« less

A molecular dynamics implementation of the 3D Mercedes-Benz water model

NASA Astrophysics Data System (ADS)

Hynninen, T.; Dias, C. L.; Mkrtchyan, A.; Heinonen, V.; Karttunen, M.; Foster, A. S.; Ala-Nissila, T.

2012-02-01

The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-trivial and we outline here the mathematical framework of its force-field. Useful routines written in modern Fortran are also provided. This open source code is free and can easily be modified to account for different physical context. The provided code allows both serial and MPI-parallelized execution. Program summaryProgram title: CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water) Catalogue identifier: AEKM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 501 No. of bytes in distributed program, including test data, etc.: 551 044 Distribution format: tar.gz Programming language: Fortran 90 Computer: Program has been tested on desktop workstations and a Cray XT4/XT5 supercomputer. Operating system: Linux, Unix, OS X Has the code been vectorized or parallelized?: The code has been parallelized using MPI. RAM: Depends on size of system, about 5 MB for 1500 molecules. Classification: 7.7 External routines: A random number generator, Mersenne Twister ( http://www.math.sci.hiroshima-u.ac.jp/m-mat/MT/VERSIONS/FORTRAN/mt95.f90), is used. A copy of the code is included in the distribution. Nature of problem: Molecular dynamics simulation of a new geometric water model. Solution method: New force-field for water molecules, velocity-Verlet integration, representation of molecules as rigid particles with rotations described using quaternion algebra. Restrictions: Memory and cpu time limit the size of simulations. Additional comments: Software web site: https://gitorious.org/cashew/. Running time: Depends on the size of system. The sample tests provided only take a few seconds.

Digital tomosynthesis mammography using a parallel maximum-likelihood reconstruction method

NASA Astrophysics Data System (ADS)

Wu, Tao; Zhang, Juemin; Moore, Richard; Rafferty, Elizabeth; Kopans, Daniel; Meleis, Waleed; Kaeli, David

2004-05-01

A parallel reconstruction method, based on an iterative maximum likelihood (ML) algorithm, is developed to provide fast reconstruction for digital tomosynthesis mammography. Tomosynthesis mammography acquires 11 low-dose projections of a breast by moving an x-ray tube over a 50° angular range. In parallel reconstruction, each projection is divided into multiple segments along the chest-to-nipple direction. Using the 11 projections, segments located at the same distance from the chest wall are combined to compute a partial reconstruction of the total breast volume. The shape of the partial reconstruction forms a thin slab, angled toward the x-ray source at a projection angle 0°. The reconstruction of the total breast volume is obtained by merging the partial reconstructions. The overlap region between neighboring partial reconstructions and neighboring projection segments is utilized to compensate for the incomplete data at the boundary locations present in the partial reconstructions. A serial execution of the reconstruction is compared to a parallel implementation, using clinical data. The serial code was run on a PC with a single PentiumIV 2.2GHz CPU. The parallel implementation was developed using MPI and run on a 64-node Linux cluster using 800MHz Itanium CPUs. The serial reconstruction for a medium-sized breast (5cm thickness, 11cm chest-to-nipple distance) takes 115 minutes, while a parallel implementation takes only 3.5 minutes. The reconstruction time for a larger breast using a serial implementation takes 187 minutes, while a parallel implementation takes 6.5 minutes. No significant differences were observed between the reconstructions produced by the serial and parallel implementations.

A Running Start: Resource Guide for Youth Running Programs

ERIC Educational Resources Information Center

Jenny, Seth; Becker, Andrew; Armstrong, Tess

2016-01-01

The lack of physical activity is an epidemic problem among American youth today. In order to combat this, many schools are incorporating youth running programs as a part of their comprehensive school physical activity programs. These youth running programs are being implemented before or after school, at school during recess at the elementary…

Reasons and predictors of discontinuation of running after a running program for novice runners.

PubMed

Fokkema, Tryntsje; Hartgens, Fred; Kluitenberg, Bas; Verhagen, Evert; Backx, Frank J G; van der Worp, Henk; Bierma-Zeinstra, Sita M A; Koes, Bart W; van Middelkoop, Marienke

2018-06-18

To determine the proportion of participants of a running program for novice runners that discontinued running and investigate the main reasons to discontinue and characteristics associated with discontinuation. Prospective cohort study. The study included 774 participants of Start to Run, a 6-week running program for novice runners. Before the start of the program, participants filled-in a baseline questionnaire to collect information on demographics, physical activity and perceived health. The 26-weeks follow-up questionnaire was used to obtain information on the continuation of running (yes/no) and main reasons for discontinuation. To determine predictors for discontinuation of running, multivariable logistic regression was performed. Within 26 weeks after the start of the 6-week running program, 29.5% of the novice runners (n=225) had stopped running. The main reason for discontinuation was a running-related injury (n=108, 48%). Being female (OR 1.74; 95% CI 1.13-2.68), being unsure about the continuation of running after the program (OR 2.06; 95% CI 1.31-3.24) and (almost) no alcohol use (OR 1.62; 95%CI 1.11-2.37) were associated with a higher chance of discontinuation of running. Previous running experience less than one year previously (OR 0.46; 95% CI 0.26-0.83) and a higher score on the RAND-36 subscale physical functioning (OR 0.98; 95% CI 0.96-0.99) were associated with a lower chance of discontinuation. In this group of novice runners, almost one-third stopped running within six months. A running-related injury was the main reason to stop running. Women with a low perceived physical functioning and without running experience were prone to discontinue running. Copyright © 2018. Published by Elsevier Ltd.

Mechanical Characterization of Mancos Shale

NASA Astrophysics Data System (ADS)

Broome, S.; Ingraham, M. D.; Dewers, T. A.

2015-12-01

A series of tests on Mancos shale have been undertaken to determine the failure surface and to characterize anisotropy. This work supports additional studies which are being performed on the same block of shale; fracture toughness, permeability, and chemical analysis. Mechanical tests are being conducted after specimens were conditioned for at least two weeks at 70% constant relative humidity conditions. Specimens are tested under drained conditions, with the constant relative humidity condition maintained on the downstream side of the specimen. The upstream is sealed. Anisotropy is determined through testing specimens that have been cored parallel and perpendicular to the bedding plane. Preliminary results show that when loaded parallel to bedding the shale is roughly 50% weaker. Test are run under constant mean stress conditions when possible (excepting indirect tension, unconfined compression, and hydrostatic). Tests are run in hydrostatic compaction to the desired mean stress, then differential stress is applied axially in displacement control to failure. The constant mean stress condition is maintained by decreasing the confining pressure by half of the increase in the axial stress. Results will be compared to typical failure criteria to investigate the effectiveness of capturing the behavior of the shale with traditional failure theory. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2015-6107 A.

Users manual for program NYQUIST: Liquid rocket nyquist plots developed for use on a PC computer

NASA Astrophysics Data System (ADS)

Armstrong, Wilbur C.

1992-06-01

The piping in a liquid rocket can assume complex configurations due to multiple tanks, multiple engines, and structures that must be piped around. The capability to handle some of these complex configurations have been incorporated into the NYQUIST code. The capability to modify the input on line has been implemented. The configurations allowed include multiple tanks, multiple engines, and the splitting of a pipe into unequal segments going to different (or the same) engines. This program will handle the following type elements: straight pipes, bends, inline accumulators, tuned stub accumulators, Helmholtz resonators, parallel resonators, pumps, split pipes, multiple tanks, and multiple engines. The code is too large to compile as one program using Microsoft FORTRAN 5; therefore, the code was broken into two segments: NYQUIST1.FOR and NYQUIST2.FOR. These are compiled separately and then linked together. The final run code is not too large (approximately equals 344,000 bytes).

Users manual for program NYQUIST: Liquid rocket nyquist plots developed for use on a PC computer

NASA Technical Reports Server (NTRS)

Armstrong, Wilbur C.

1992-01-01

The piping in a liquid rocket can assume complex configurations due to multiple tanks, multiple engines, and structures that must be piped around. The capability to handle some of these complex configurations have been incorporated into the NYQUIST code. The capability to modify the input on line has been implemented. The configurations allowed include multiple tanks, multiple engines, and the splitting of a pipe into unequal segments going to different (or the same) engines. This program will handle the following type elements: straight pipes, bends, inline accumulators, tuned stub accumulators, Helmholtz resonators, parallel resonators, pumps, split pipes, multiple tanks, and multiple engines. The code is too large to compile as one program using Microsoft FORTRAN 5; therefore, the code was broken into two segments: NYQUIST1.FOR and NYQUIST2.FOR. These are compiled separately and then linked together. The final run code is not too large (approximately equals 344,000 bytes).

Using EnergyPlus for California Title-24 compliancecalculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Joe; Bourassa, Norman; Buhl, Fred

2006-08-26

For the past decade, the non-residential portion of California's Title-24 building energy standard has relied on DOE-2.1E as the reference computer simulation program for development as well as compliance. However, starting in 2004, the California Energy Commission has been evaluating the possible use of Energy Plus as the reference program in future revisions of Title-24. As part of this evaluation, the authors converted the Alternate Compliance Method (ACM) certification test suite of 150 DOE-2 files to Energy Plus, and made parallel DOE-2 and Energy Plus runs for this extensive set of test cases. A customized version of DOE-2.1E named doe2epmore » was developed to automate the conversion process. This paper describes this conversion process, including the difficulties in establishing an apples-to-apples comparison between the two programs, and summarizes how the DOE-2 and Energy Plus results compare for the ACM test cases.« less

Multitasking for flows about multiple body configurations using the chimera grid scheme

NASA Technical Reports Server (NTRS)

Dougherty, F. C.; Morgan, R. L.

1987-01-01

The multitasking of a finite-difference scheme using multiple overset meshes is described. In this chimera, or multiple overset mesh approach, a multiple body configuration is mapped using a major grid about the main component of the configuration, with minor overset meshes used to map each additional component. This type of code is well suited to multitasking. Both steady and unsteady two dimensional computations are run on parallel processors on a CRAY-X/MP 48, usually with one mesh per processor. Flow field results are compared with single processor results to demonstrate the feasibility of running multiple mesh codes on parallel processors and to show the increase in efficiency.

Design considerations for parallel graphics libraries

NASA Technical Reports Server (NTRS)

Crockett, Thomas W.

1994-01-01

Applications which run on parallel supercomputers are often characterized by massive datasets. Converting these vast collections of numbers to visual form has proven to be a powerful aid to comprehension. For a variety of reasons, it may be desirable to provide this visual feedback at runtime. One way to accomplish this is to exploit the available parallelism to perform graphics operations in place. In order to do this, we need appropriate parallel rendering algorithms and library interfaces. This paper provides a tutorial introduction to some of the issues which arise in designing parallel graphics libraries and their underlying rendering algorithms. The focus is on polygon rendering for distributed memory message-passing systems. We illustrate our discussion with examples from PGL, a parallel graphics library which has been developed on the Intel family of parallel systems.

Density-based parallel skin lesion border detection with webCL

PubMed Central

2015-01-01

Background Dermoscopy is a highly effective and noninvasive imaging technique used in diagnosis of melanoma and other pigmented skin lesions. Many aspects of the lesion under consideration are defined in relation to the lesion border. This makes border detection one of the most important steps in dermoscopic image analysis. In current practice, dermatologists often delineate borders through a hand drawn representation based upon visual inspection. Due to the subjective nature of this technique, intra- and inter-observer variations are common. Because of this, the automated assessment of lesion borders in dermoscopic images has become an important area of study. Methods Fast density based skin lesion border detection method has been implemented in parallel with a new parallel technology called WebCL. WebCL utilizes client side computing capabilities to use available hardware resources such as multi cores and GPUs. Developed WebCL-parallel density based skin lesion border detection method runs efficiently from internet browsers. Results Previous research indicates that one of the highest accuracy rates can be achieved using density based clustering techniques for skin lesion border detection. While these algorithms do have unfavorable time complexities, this effect could be mitigated when implemented in parallel. In this study, density based clustering technique for skin lesion border detection is parallelized and redesigned to run very efficiently on the heterogeneous platforms (e.g. tablets, SmartPhones, multi-core CPUs, GPUs, and fully-integrated Accelerated Processing Units) by transforming the technique into a series of independent concurrent operations. Heterogeneous computing is adopted to support accessibility, portability and multi-device use in the clinical settings. For this, we used WebCL, an emerging technology that enables a HTML5 Web browser to execute code in parallel for heterogeneous platforms. We depicted WebCL and our parallel algorithm design. In addition, we tested parallel code on 100 dermoscopy images and showed the execution speedups with respect to the serial version. Results indicate that parallel (WebCL) version and serial version of density based lesion border detection methods generate the same accuracy rates for 100 dermoscopy images, in which mean of border error is 6.94%, mean of recall is 76.66%, and mean of precision is 99.29% respectively. Moreover, WebCL version's speedup factor for 100 dermoscopy images' lesion border detection averages around ~491.2. Conclusions When large amount of high resolution dermoscopy images considered in a usual clinical setting along with the critical importance of early detection and diagnosis of melanoma before metastasis, the importance of fast processing dermoscopy images become obvious. In this paper, we introduce WebCL and the use of it for biomedical image processing applications. WebCL is a javascript binding of OpenCL, which takes advantage of GPU computing from a web browser. Therefore, WebCL parallel version of density based skin lesion border detection introduced in this study can supplement expert dermatologist, and aid them in early diagnosis of skin lesions. While WebCL is currently an emerging technology, a full adoption of WebCL into the HTML5 standard would allow for this implementation to run on a very large set of hardware and software systems. WebCL takes full advantage of parallel computational resources including multi-cores and GPUs on a local machine, and allows for compiled code to run directly from the Web Browser. PMID:26423836

Density-based parallel skin lesion border detection with webCL.

PubMed

Lemon, James; Kockara, Sinan; Halic, Tansel; Mete, Mutlu

2015-01-01

Dermoscopy is a highly effective and noninvasive imaging technique used in diagnosis of melanoma and other pigmented skin lesions. Many aspects of the lesion under consideration are defined in relation to the lesion border. This makes border detection one of the most important steps in dermoscopic image analysis. In current practice, dermatologists often delineate borders through a hand drawn representation based upon visual inspection. Due to the subjective nature of this technique, intra- and inter-observer variations are common. Because of this, the automated assessment of lesion borders in dermoscopic images has become an important area of study. Fast density based skin lesion border detection method has been implemented in parallel with a new parallel technology called WebCL. WebCL utilizes client side computing capabilities to use available hardware resources such as multi cores and GPUs. Developed WebCL-parallel density based skin lesion border detection method runs efficiently from internet browsers. Previous research indicates that one of the highest accuracy rates can be achieved using density based clustering techniques for skin lesion border detection. While these algorithms do have unfavorable time complexities, this effect could be mitigated when implemented in parallel. In this study, density based clustering technique for skin lesion border detection is parallelized and redesigned to run very efficiently on the heterogeneous platforms (e.g. tablets, SmartPhones, multi-core CPUs, GPUs, and fully-integrated Accelerated Processing Units) by transforming the technique into a series of independent concurrent operations. Heterogeneous computing is adopted to support accessibility, portability and multi-device use in the clinical settings. For this, we used WebCL, an emerging technology that enables a HTML5 Web browser to execute code in parallel for heterogeneous platforms. We depicted WebCL and our parallel algorithm design. In addition, we tested parallel code on 100 dermoscopy images and showed the execution speedups with respect to the serial version. Results indicate that parallel (WebCL) version and serial version of density based lesion border detection methods generate the same accuracy rates for 100 dermoscopy images, in which mean of border error is 6.94%, mean of recall is 76.66%, and mean of precision is 99.29% respectively. Moreover, WebCL version's speedup factor for 100 dermoscopy images' lesion border detection averages around ~491.2. When large amount of high resolution dermoscopy images considered in a usual clinical setting along with the critical importance of early detection and diagnosis of melanoma before metastasis, the importance of fast processing dermoscopy images become obvious. In this paper, we introduce WebCL and the use of it for biomedical image processing applications. WebCL is a javascript binding of OpenCL, which takes advantage of GPU computing from a web browser. Therefore, WebCL parallel version of density based skin lesion border detection introduced in this study can supplement expert dermatologist, and aid them in early diagnosis of skin lesions. While WebCL is currently an emerging technology, a full adoption of WebCL into the HTML5 standard would allow for this implementation to run on a very large set of hardware and software systems. WebCL takes full advantage of parallel computational resources including multi-cores and GPUs on a local machine, and allows for compiled code to run directly from the Web Browser.

The State of Space Propulsion Research

NASA Technical Reports Server (NTRS)

Sackheim, R. L.; Cole, J. W.; Litchford, R. J.

2006-01-01

The current state of space propulsion research is assessed from both a historical perspective, spanning the decades since Apollo, and a forward-looking perspective, as defined by the enabling technologies required for a meaningful and sustainable human and robotic exploration program over the forthcoming decades. Previous research and technology investment approaches are examined and a course of action suggested for obtaining a more balanced portfolio of basic and applied research. The central recommendation is the establishment of a robust national Space Propulsion Research Initiative that would run parallel with systems development and include basic research activities. The basic framework and technical approach for this proposed initiative are defined and a potential implementation approach is recommended.

Design and implementation of online automatic judging system

NASA Astrophysics Data System (ADS)

Liang, Haohui; Chen, Chaojie; Zhong, Xiuyu; Chen, Yuefeng

2017-06-01

For lower efficiency and poorer reliability in programming training and competition by currently artificial judgment, design an Online Automatic Judging (referred to as OAJ) System. The OAJ system including the sandbox judging side and Web side, realizes functions of automatically compiling and running the tested codes, and generating evaluation scores and corresponding reports. To prevent malicious codes from damaging system, the OAJ system utilizes sandbox, ensuring the safety of the system. The OAJ system uses thread pools to achieve parallel test, and adopt database optimization mechanism, such as horizontal split table, to improve the system performance and resources utilization rate. The test results show that the system has high performance, high reliability, high stability and excellent extensibility.

Focus of attention in systems for visual monitoring of experiments

NASA Technical Reports Server (NTRS)

Blank, G. E.; Martin, W. N.

1987-01-01

The problem of designing a computerized experiment monitoring system for use in a space station or elsewhere is examined. It is shown that the essential challenge of such a system - attaining a reasonable expected running time - can be attacked using the concept of focus of attention and by exploiting parallelism. The use of the Contract Net Protocol for the latter purpose is discussed. The use of ideas from information science to help focus a programs's efforts on those computations likely to bring results is addressed, and the incorporation of those ideas into a design in order to aid the system in deciding upon the best course of action is considered.

Bilingual parallel programming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Foster, I.; Overbeek, R.

1990-01-01

Numerous experiments have demonstrated that computationally intensive algorithms support adequate parallelism to exploit the potential of large parallel machines. Yet successful parallel implementations of serious applications are rare. The limiting factor is clearly programming technology. None of the approaches to parallel programming that have been proposed to date -- whether parallelizing compilers, language extensions, or new concurrent languages -- seem to adequately address the central problems of portability, expressiveness, efficiency, and compatibility with existing software. In this paper, we advocate an alternative approach to parallel programming based on what we call bilingual programming. We present evidence that this approach providesmore » and effective solution to parallel programming problems. The key idea in bilingual programming is to construct the upper levels of applications in a high-level language while coding selected low-level components in low-level languages. This approach permits the advantages of a high-level notation (expressiveness, elegance, conciseness) to be obtained without the cost in performance normally associated with high-level approaches. In addition, it provides a natural framework for reusing existing code.« less

1. Aerial view of turnpike path running diagonally up from ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

1. Aerial view of turnpike path running diagonally up from lower left (present-day Orange Turnpike alignment) and containing on towards upper right through tree clump in center of the bare spot on the landscape, and on through the trees. View looking south. - Orange Turnpike, Parallel to new Orange Turnpike, Monroe, Orange County, NY

27 CFR 9.212 - Leona Valley.

Code of Federal Regulations, 2010 CFR

2010-04-01

... approximately 0.25 mile to its intersection with a trail and the 3,800-foot elevation line, T6N, R13W; then (9... (21) Proceed north and then generally southeast along the 3,600-foot elevation line that runs parallel... elevation line that runs north of the San Andreas Rift Zone to its intersection with the section 16 east...

27 CFR 9.212 - Leona Valley.

Code of Federal Regulations, 2011 CFR

2011-04-01

... approximately 0.25 mile to its intersection with a trail and the 3,800-foot elevation line, T6N, R13W; then (9... (21) Proceed north and then generally southeast along the 3,600-foot elevation line that runs parallel... elevation line that runs north of the San Andreas Rift Zone to its intersection with the section 16 east...

TIMEDELN: A programme for the detection and parametrization of overlapping resonances using the time-delay method

NASA Astrophysics Data System (ADS)

Little, Duncan A.; Tennyson, Jonathan; Plummer, Martin; Noble, Clifford J.; Sunderland, Andrew G.

2017-06-01

TIMEDELN implements the time-delay method of determining resonance parameters from the characteristic Lorentzian form displayed by the largest eigenvalues of the time-delay matrix. TIMEDELN constructs the time-delay matrix from input K-matrices and analyses its eigenvalues. This new version implements multi-resonance fitting and may be run serially or as a high performance parallel code with three levels of parallelism. TIMEDELN takes K-matrices from a scattering calculation, either read from a file or calculated on a dynamically adjusted grid, and calculates the time-delay matrix. This is then diagonalized, with the largest eigenvalue representing the longest time-delay experienced by the scattering particle. A resonance shows up as a characteristic Lorentzian form in the time-delay: the programme searches the time-delay eigenvalues for maxima and traces resonances when they pass through different eigenvalues, separating overlapping resonances. It also performs the fitting of the calculated data to the Lorentzian form and outputs resonance positions and widths. Any remaining overlapping resonances can be fitted jointly. The branching ratios of decay into the open channels can also be found. The programme may be run serially or in parallel with three levels of parallelism. The parallel code modules are abstracted from the main physics code and can be used independently.

GMES: A Python package for solving Maxwell’s equations using the FDTD method

NASA Astrophysics Data System (ADS)

Chun, Kyungwon; Kim, Huioon; Kim, Hyounggyu; Jung, Kil Su; Chung, Youngjoo

2013-04-01

This paper describes GMES, a free Python package for solving Maxwell’s equations using the finite-difference time-domain (FDTD) method. The design of GMES follows the object-oriented programming (OOP) approach and adopts a unique design strategy where the voxels in the computational domain are grouped and then updated according to its material type. This piecewise updating scheme ensures that GMES can adopt OOP without losing its simple structure and time-stepping speed. The users can easily add various material types, sources, and boundary conditions into their code using the Python programming language. The key design features, along with the supported material types, excitation sources, boundary conditions and parallel calculations employed in GMES are also described in detail. Catalog identifier: AEOK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOK_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License v3.0 No. of lines in distributed program, including test data, etc.: 17700 No. of bytes in distributed program, including test data, etc.: 89878 Distribution format: tar.gz Programming language: C++, Python. Computer: Any computer with a Unix-like system with a C++ compiler, and a Python interpreter; developed on 2.53 GHz Intel CoreTM i3. Operating system: Any Unix-like system; developed under Ubuntu 12.04 LTS 64 bit. Has the code been vectorized or parallelized?: Yes. Parallelized with MPI directives (optional). RAM: Problem dependent (a simulation with real valued electromagnetic field uses roughly 0.18 KB per Yee cell.) Classification: 10. External routines: SWIG [1], Cython [2], NumPy [3], SciPy [4], matplotlib [5], MPI for Python [6] Nature of problem: Classical electrodynamics Solution method: Finite-difference time-domain (FDTD) method Additional comments: This article describes version 0.9.5. The most recent version can be downloaded at the GMES project homepage [7]. Running time: Problem dependent (a simulation with real valued electromagnetic field takes typically about 0.16 μs per Yee cell per time-step.) SWIG, http://www.swig.org. Cython, http://www.cython.org. NumPy, http://numpy.scipy.org. SciPy, http://www.scipy.org. matplotlib, http://matplotlib.sourceforge.net. MPI for Python, http://mpi4py.scipy.org. GMES, http://sourceforge.net/projects/gmes.

An asymptotic induced numerical method for the convection-diffusion-reaction equation

NASA Technical Reports Server (NTRS)

Scroggs, Jeffrey S.; Sorensen, Danny C.

1988-01-01

A parallel algorithm for the efficient solution of a time dependent reaction convection diffusion equation with small parameter on the diffusion term is presented. The method is based on a domain decomposition that is dictated by singular perturbation analysis. The analysis is used to determine regions where certain reduced equations may be solved in place of the full equation. Parallelism is evident at two levels. Domain decomposition provides parallelism at the highest level, and within each domain there is ample opportunity to exploit parallelism. Run time results demonstrate the viability of the method.

drPACS: A Simple UNIX Execution Pipeline

NASA Astrophysics Data System (ADS)

Teuben, P.

2011-07-01

We describe a very simple yet flexible and effective pipeliner for UNIX commands. It creates a Makefile to define a set of serially dependent commands. The commands in the pipeline share a common set of parameters by which they can communicate. Commands must follow a simple convention to retrieve and store parameters. Pipeline parameters can optionally be made persistent across multiple runs of the pipeline. Tools were added to simplify running a large series of pipelines, which can then also be run in parallel.

Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene

NASA Astrophysics Data System (ADS)

Kleinschmidt, Martin; Marian, Christel M.; Waletzke, Mirko; Grimme, Stefan

2009-01-01

We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-β-carotenes (n =3, 5, 7, 9) and β-carotene (n =11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The B1u+ state constitutes the S1 state in the vertical absorption spectrum of mini-3-β-carotene but switches order with the 2 A1g- state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the B1u+ and B1u- states is observed whereas the 3 A1g- state is found to remain energetically above the optically bright B1u+ state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-β-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For β-carotene, where these transition energies are known from experiment, excellent agreement with our calculations is observed.

Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.

PubMed

Kleinschmidt, Martin; Marian, Christel M; Waletzke, Mirko; Grimme, Stefan

2009-01-28

We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-beta-carotenes (n=3, 5, 7, 9) and beta-carotene (n=11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The (1)B(u) (+) state constitutes the S(1) state in the vertical absorption spectrum of mini-3-beta-carotene but switches order with the 2 (1)A(g) (-) state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the (1)B(u) (+) and (1)B(u) (-) states is observed whereas the 3 (1)A(g) (-) state is found to remain energetically above the optically bright (1)B(u) (+) state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-beta-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For beta-carotene, where these transition energies are known from experiment, excellent agreement with our calculations is observed.

ARACHNE: A neural-neuroglial network builder with remotely controlled parallel computing

PubMed Central

Rusakov, Dmitri A.; Savtchenko, Leonid P.

2017-01-01

Creating and running realistic models of neural networks has hitherto been a task for computing professionals rather than experimental neuroscientists. This is mainly because such networks usually engage substantial computational resources, the handling of which requires specific programing skills. Here we put forward a newly developed simulation environment ARACHNE: it enables an investigator to build and explore cellular networks of arbitrary biophysical and architectural complexity using the logic of NEURON and a simple interface on a local computer or a mobile device. The interface can control, through the internet, an optimized computational kernel installed on a remote computer cluster. ARACHNE can combine neuronal (wired) and astroglial (extracellular volume-transmission driven) network types and adopt realistic cell models from the NEURON library. The program and documentation (current version) are available at GitHub repository https://github.com/LeonidSavtchenko/Arachne under the MIT License (MIT). PMID:28362877

GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison

PubMed Central

Ma, Chao; Wang, Lirong; Xie, Xiang-Qun

2012-01-01

Chemical similarity calculation plays an important role in compound library design, virtual screening, and “lead” optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multi-core GPU architecture and CUDA parallel programming technology, the algorithm is up to 39 times superior to the existing commercial software that runs on CPUs. Because of the utilization of intrinsic GPU instructions, this approach is nearly 10 times faster than existing GPU-accelerated sparse vector algorithm, when Unity fingerprints are used for Tanimoto calculation. The GPU program that implements this new method takes about 20 minutes to complete the calculation of Tanimoto coefficients between 32M PubChem compounds and 10K Active Probes compounds, i.e., 324G Tanimoto coefficients, on a 128-CUDA-core GPU. PMID:21692447

CRITIC2: A program for real-space analysis of quantum chemical interactions in solids

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Johnson, Erin R.; Luaña, Víctor

2014-03-01

We present CRITIC2, a program for the analysis of quantum-mechanical atomic and molecular interactions in periodic solids. This code, a greatly improved version of the previous CRITIC program (Otero-de-la Roza et al., 2009), can: (i) find critical points of the electron density and related scalar fields such as the electron localization function (ELF), Laplacian, … (ii) integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), (iii) visualize non-covalent interactions in crystals using the non-covalent interactions (NCI) index, (iv) generate relevant graphical representations including lines, planes, gradient paths, contour plots, atomic basins, … and (v) perform transformations between file formats describing scalar fields and crystal structures. CRITIC2 can interface with the output produced by a variety of electronic structure programs including WIEN2k, elk, PI, abinit, Quantum ESPRESSO, VASP, Gaussian, and, in general, any other code capable of writing the scalar field under study to a three-dimensional grid. CRITIC2 is parallelized, completely documented (including illustrative test cases) and publicly available under the GNU General Public License. Catalogue identifier: AECB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: yes No. of lines in distributed program, including test data, etc.: 11686949 No. of bytes in distributed program, including test data, etc.: 337020731 Distribution format: tar.gz Programming language: Fortran 77 and 90. Computer: Workstations. Operating system: Unix, GNU/Linux. Has the code been vectorized or parallelized?: Shared-memory parallelization can be used for most tasks. Classification: 7.3. Catalogue identifier of previous version: AECB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 157 Nature of problem: Analysis of quantum-chemical interactions in periodic solids by means of atoms-in-molecules and related formalisms. Solution method: Critical point search using Newton’s algorithm, atomic basin integration using bisection, qtree and grid-based algorithms, diverse graphical representations and computation of the non-covalent interactions index on a three-dimensional grid. Additional comments: !!!!! The distribution file for this program is over 330 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: Variable, depending on the crystal and the source of the underlying scalar field.

The TeraShake Computational Platform for Large-Scale Earthquake Simulations

NASA Astrophysics Data System (ADS)

Cui, Yifeng; Olsen, Kim; Chourasia, Amit; Moore, Reagan; Maechling, Philip; Jordan, Thomas

Geoscientific and computer science researchers with the Southern California Earthquake Center (SCEC) are conducting a large-scale, physics-based, computationally demanding earthquake system science research program with the goal of developing predictive models of earthquake processes. The computational demands of this program continue to increase rapidly as these researchers seek to perform physics-based numerical simulations of earthquake processes for larger meet the needs of this research program, a multiple-institution team coordinated by SCEC has integrated several scientific codes into a numerical modeling-based research tool we call the TeraShake computational platform (TSCP). A central component in the TSCP is a highly scalable earthquake wave propagation simulation program called the TeraShake anelastic wave propagation (TS-AWP) code. In this chapter, we describe how we extended an existing, stand-alone, wellvalidated, finite-difference, anelastic wave propagation modeling code into the highly scalable and widely used TS-AWP and then integrated this code into the TeraShake computational platform that provides end-to-end (initialization to analysis) research capabilities. We also describe the techniques used to enhance the TS-AWP parallel performance on TeraGrid supercomputers, as well as the TeraShake simulations phases including input preparation, run time, data archive management, and visualization. As a result of our efforts to improve its parallel efficiency, the TS-AWP has now shown highly efficient strong scaling on over 40K processors on IBM’s BlueGene/L Watson computer. In addition, the TSCP has developed into a computational system that is useful to many members of the SCEC community for performing large-scale earthquake simulations.

The checkpoint ordering problem

PubMed Central

Hungerländer, P.

2017-01-01

Abstract We suggest a new variant of a row layout problem: Find an ordering of n departments with given lengths such that the total weighted sum of their distances to a given checkpoint is minimized. The Checkpoint Ordering Problem (COP) is both of theoretical and practical interest. It has several applications and is conceptually related to some well-studied combinatorial optimization problems, namely the Single-Row Facility Layout Problem, the Linear Ordering Problem and a variant of parallel machine scheduling. In this paper we study the complexity of the (COP) and its special cases. The general version of the (COP) with an arbitrary but fixed number of checkpoints is NP-hard in the weak sense. We propose both a dynamic programming algorithm and an integer linear programming approach for the (COP) . Our computational experiments indicate that the (COP) is hard to solve in practice. While the run time of the dynamic programming algorithm strongly depends on the length of the departments, the integer linear programming approach is able to solve instances with up to 25 departments to optimality. PMID:29170574

Research on control law accelerator of digital signal process chip TMS320F28035 for real-time data acquisition and processing

NASA Astrophysics Data System (ADS)

Zhao, Shuangle; Zhang, Xueyi; Sun, Shengli; Wang, Xudong

2017-08-01

TI C2000 series digital signal process (DSP) chip has been widely used in electrical engineering, measurement and control, communications and other professional fields, DSP TMS320F28035 is one of the most representative of a kind. When using the DSP program, need data acquisition and data processing, and if the use of common mode C or assembly language programming, the program sequence, analogue-to-digital (AD) converter cannot be real-time acquisition, often missing a lot of data. The control low accelerator (CLA) processor can run in parallel with the main central processing unit (CPU), and the frequency is consistent with the main CPU, and has the function of floating point operations. Therefore, the CLA coprocessor is used in the program, and the CLA kernel is responsible for data processing. The main CPU is responsible for the AD conversion. The advantage of this method is to reduce the time of data processing and realize the real-time performance of data acquisition.

Artificial Intelligence (AI) Based Tactical Guidance for Fighter Aircraft

NASA Technical Reports Server (NTRS)

McManus, John W.; Goodrich, Kenneth H.

1990-01-01

A research program investigating the use of Artificial Intelligence (AI) techniques to aid in the development of a Tactical Decision Generator (TDG) for Within Visual Range (WVR) air combat engagements is discussed. The application of AI programming and problem solving methods in the development and implementation of the Computerized Logic For Air-to-Air Warfare Simulations (CLAWS), a second generation TDG, is presented. The Knowledge-Based Systems used by CLAWS to aid in the tactical decision-making process are outlined in detail, and the results of tests to evaluate the performance of CLAWS versus a baseline TDG developed in FORTRAN to run in real-time in the Langley Differential Maneuvering Simulator (DMS), are presented. To date, these test results have shown significant performance gains with respect to the TDG baseline in one-versus-one air combat engagements, and the AI-based TDG software has proven to be much easier to modify and maintain than the baseline FORTRAN TDG programs. Alternate computing environments and programming approaches, including the use of parallel algorithms and heterogeneous computer networks are discussed, and the design and performance of a prototype concurrent TDG system are presented.

ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization

NASA Astrophysics Data System (ADS)

Antcheva, I.; Ballintijn, M.; Bellenot, B.; Biskup, M.; Brun, R.; Buncic, N.; Canal, Ph.; Casadei, D.; Couet, O.; Fine, V.; Franco, L.; Ganis, G.; Gheata, A.; Maline, D. Gonzalez; Goto, M.; Iwaszkiewicz, J.; Kreshuk, A.; Segura, D. Marcos; Maunder, R.; Moneta, L.; Naumann, A.; Offermann, E.; Onuchin, V.; Panacek, S.; Rademakers, F.; Russo, P.; Tadel, M.

2009-12-01

ROOT is an object-oriented C++ framework conceived in the high-energy physics (HEP) community, designed for storing and analyzing petabytes of data in an efficient way. Any instance of a C++ class can be stored into a ROOT file in a machine-independent compressed binary format. In ROOT the TTree object container is optimized for statistical data analysis over very large data sets by using vertical data storage techniques. These containers can span a large number of files on local disks, the web, or a number of different shared file systems. In order to analyze this data, the user can chose out of a wide set of mathematical and statistical functions, including linear algebra classes, numerical algorithms such as integration and minimization, and various methods for performing regression analysis (fitting). In particular, the RooFit package allows the user to perform complex data modeling and fitting while the RooStats library provides abstractions and implementations for advanced statistical tools. Multivariate classification methods based on machine learning techniques are available via the TMVA package. A central piece in these analysis tools are the histogram classes which provide binning of one- and multi-dimensional data. Results can be saved in high-quality graphical formats like Postscript and PDF or in bitmap formats like JPG or GIF. The result can also be stored into ROOT macros that allow a full recreation and rework of the graphics. Users typically create their analysis macros step by step, making use of the interactive C++ interpreter CINT, while running over small data samples. Once the development is finished, they can run these macros at full compiled speed over large data sets, using on-the-fly compilation, or by creating a stand-alone batch program. Finally, if processing farms are available, the user can reduce the execution time of intrinsically parallel tasks — e.g. data mining in HEP — by using PROOF, which will take care of optimally distributing the work over the available resources in a transparent way. Program summaryProgram title: ROOT Catalogue identifier: AEFA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: LGPL No. of lines in distributed program, including test data, etc.: 3 044 581 No. of bytes in distributed program, including test data, etc.: 36 325 133 Distribution format: tar.gz Programming language: C++ Computer: Intel i386, Intel x86-64, Motorola PPC, Sun Sparc, HP PA-RISC Operating system: GNU/Linux, Windows XP/Vista, Mac OS X, FreeBSD, OpenBSD, Solaris, HP-UX, AIX Has the code been vectorized or parallelized?: Yes RAM:>55 Mbytes Classification: 4, 9, 11.9, 14 Nature of problem: Storage, analysis and visualization of scientific data Solution method: Object store, wide range of analysis algorithms and visualization methods Additional comments: For an up-to-date author list see: http://root.cern.ch/drupal/content/root-development-team and http://root.cern.ch/drupal/content/former-root-developers Running time: Depending on the data size and complexity of analysis algorithms References:http://root.cern.ch.

Access and Diversity in the Running Start Program: A Comparison of Washington's Running Start Program to Other State Level Dual Enrollment Programs Hosted on a College Campus

ERIC Educational Resources Information Center

Smith, Karl

2014-01-01

Since 1990, high school students in Washington have had the choice of earning college credit through the Running Start program. Running start is a dual enrollment and dual credit program that allows eleventh and twelfth grade high school students to take college courses at any of Washington's 34 community and technical colleges, Central Washington…

High-performance reconfigurable hardware architecture for restricted Boltzmann machines.

PubMed

Ly, Daniel Le; Chow, Paul

2010-11-01

Despite the popularity and success of neural networks in research, the number of resulting commercial or industrial applications has been limited. A primary cause for this lack of adoption is that neural networks are usually implemented as software running on general-purpose processors. Hence, a hardware implementation that can exploit the inherent parallelism in neural networks is desired. This paper investigates how the restricted Boltzmann machine (RBM), which is a popular type of neural network, can be mapped to a high-performance hardware architecture on field-programmable gate array (FPGA) platforms. The proposed modular framework is designed to reduce the time complexity of the computations through heavily customized hardware engines. A method to partition large RBMs into smaller congruent components is also presented, allowing the distribution of one RBM across multiple FPGA resources. The framework is tested on a platform of four Xilinx Virtex II-Pro XC2VP70 FPGAs running at 100 MHz through a variety of different configurations. The maximum performance was obtained by instantiating an RBM of 256 × 256 nodes distributed across four FPGAs, which resulted in a computational speed of 3.13 billion connection-updates-per-second and a speedup of 145-fold over an optimized C program running on a 2.8-GHz Intel processor.

Lg Attenuation Anisotropy Across the Western US

NASA Astrophysics Data System (ADS)

Phillips, W. S.; Rowe, C. A.; Stead, R. J.; Begnaud, M. L.

2017-12-01

The USArray has allowed us to map seismic attenuation of local and regional phases to unprecedented spatial extent and resolution. Following standard mantle Pn velocity anisotropy methods, we have incorporated azimuthal anisotropy into our tomographic inversion of high-frequency Lg amplitudes. The Lg is a crustal shear phase made up of many trapped modes, thus results can be considered to be crustal averages. Azimuthal anisotropy reduces residual variance by just over 10% for 1.5-3 Hz Lg. We observe a median anisotropic variation of 12%, and a high of 50% in the Salton Trough. Low attenuation (high-Q) directions run parallel to topographic fabric and major strike slip faults in tectonically active areas, and often run parallel to mantle shear wave splitting directions in stable regions. Tradeoffs are of concern, and synthetic tests show that elongated attenuation anomalies will produce anisotropy artifacts, but of factors 2-3 times lower than observations. In particular, the strength of a long, narrow high-Q anomaly will trade off with high-Q directions parallel to the long axis, while an elongated low-Q anomaly will trade off with high-Q directions perpendicular to the long axis. We observe an elongated low-Q anomaly associated with the Walker Lane; however, observed high-Q directions run parallel to the long axis of this anomaly, opposite to the tradeoff effect, supporting the anisotropic observation, and implying that the effect may be underestimated. Further, we observe an elongated high-Q anomaly associated with the Great Valley and Sierra Nevada that runs across the long axis, again opposite to the tradeoff effect. This study was performed using waveforms, event locations and phase picks made available by IRIS, NEIC and ANF, and processing was done using semi-automated means, thus this is a technique that can be applied quickly to study crustal anisotropy over large areas when appropriate station density is available.

Application Portable Parallel Library

NASA Technical Reports Server (NTRS)

Cole, Gary L.; Blech, Richard A.; Quealy, Angela; Townsend, Scott

1995-01-01

Application Portable Parallel Library (APPL) computer program is subroutine-based message-passing software library intended to provide consistent interface to variety of multiprocessor computers on market today. Minimizes effort needed to move application program from one computer to another. User develops application program once and then easily moves application program from parallel computer on which created to another parallel computer. ("Parallel computer" also include heterogeneous collection of networked computers). Written in C language with one FORTRAN 77 subroutine for UNIX-based computers and callable from application programs written in C language or FORTRAN 77.

The GRONORUN 2 study: effectiveness of a preconditioning program on preventing running related injuries in novice runners. The design of a randomized controlled trial.

PubMed

Bredeweg, Steef W; Zijlstra, Sjouke; Buist, Ida

2010-09-01

Distance running is a popular recreational exercise. It is a beneficial activity for health and well being. However, running may also cause injuries, especially of the lower extremities. In literature there is no agreement what intrinsic and extrinsic factors cause running related injuries (RRIs). In theory, most RRIs are elicited by training errors, this too much, too soon. In a preconditioning program runners can adapt more gradually to the high mechanical loads of running and will be less susceptible to RRIs. In this study the effectiveness of a 4-week preconditioning program on the incidence of RRIs in novice runners prior to a training program will be studied. The GRONORUN 2 (Groningen Novice Running) study is a two arm randomized controlled trial studying the effect of a 4-week preconditioning (PRECON) program in a group of novice runners. All participants wanted to train for the recreational Groningen 4-Mile running event. The PRECON group started a 4-week preconditioning program with walking and hopping exercises 4 weeks before the start of the training program. The control (CON) and PRECON group started a frequently used 9-week training program in preparation for the Groningen 4-Mile running event.During the follow up period participants registered their running exposure, other sporting activities and running related injuries in an Internet based running log. The primary outcome measure was the number of RRIs. RRI was defined as a musculoskeletal ailment or complaint of the lower extremities or back causing a restriction on running for at least three training sessions. The GRONORUN 2 study will add important information to the existing running science. The concept of preconditioning is easy to implement in existing training programs and will hopefully prevent RRIs especially in novice runners. The Netherlands National Trial Register NTR1906. The NTR is part of the WHO Primary Registries.

An Efficient Multiblock Method for Aerodynamic Analysis and Design on Distributed Memory Systems

NASA Technical Reports Server (NTRS)

Reuther, James; Alonso, Juan Jose; Vassberg, John C.; Jameson, Antony; Martinelli, Luigi

1997-01-01

The work presented in this paper describes the application of a multiblock gridding strategy to the solution of aerodynamic design optimization problems involving complex configurations. The design process is parallelized using the MPI (Message Passing Interface) Standard such that it can be efficiently run on a variety of distributed memory systems ranging from traditional parallel computers to networks of workstations. Substantial improvements to the parallel performance of the baseline method are presented, with particular attention to their impact on the scalability of the program as a function of the mesh size. Drag minimization calculations at a fixed coefficient of lift are presented for a business jet configuration that includes the wing, body, pylon, aft-mounted nacelle, and vertical and horizontal tails. An aerodynamic design optimization is performed with both the Euler and Reynolds Averaged Navier-Stokes (RANS) equations governing the flow solution and the results are compared. These sample calculations establish the feasibility of efficient aerodynamic optimization of complete aircraft configurations using the RANS equations as the flow model. There still exists, however, the need for detailed studies of the importance of a true viscous adjoint method which holds the promise of tackling the minimization of not only the wave and induced components of drag, but also the viscous drag.

Studying an Eulerian Computer Model on Different High-performance Computer Platforms and Some Applications

NASA Astrophysics Data System (ADS)

Georgiev, K.; Zlatev, Z.

2010-11-01

The Danish Eulerian Model (DEM) is an Eulerian model for studying the transport of air pollutants on large scale. Originally, the model was developed at the National Environmental Research Institute of Denmark. The model computational domain covers Europe and some neighbour parts belong to the Atlantic Ocean, Asia and Africa. If DEM model is to be applied by using fine grids, then its discretization leads to a huge computational problem. This implies that such a model as DEM must be run only on high-performance computer architectures. The implementation and tuning of such a complex large-scale model on each different computer is a non-trivial task. Here, some comparison results of running of this model on different kind of vector (CRAY C92A, Fujitsu, etc.), parallel computers with distributed memory (IBM SP, CRAY T3E, Beowulf clusters, Macintosh G4 clusters, etc.), parallel computers with shared memory (SGI Origin, SUN, etc.) and parallel computers with two levels of parallelism (IBM SMP, IBM BlueGene/P, clusters of multiprocessor nodes, etc.) will be presented. The main idea in the parallel version of DEM is domain partitioning approach. Discussions according to the effective use of the cache and hierarchical memories of the modern computers as well as the performance, speed-ups and efficiency achieved will be done. The parallel code of DEM, created by using MPI standard library, appears to be highly portable and shows good efficiency and scalability on different kind of vector and parallel computers. Some important applications of the computer model output are presented in short.

Thread-Level Parallelization and Optimization of NWChem for the Intel MIC Architecture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shan, Hongzhang; Williams, Samuel; Jong, Wibe de

In the multicore era it was possible to exploit the increase in on-chip parallelism by simply running multiple MPI processes per chip. Unfortunately, manycore processors' greatly increased thread- and data-level parallelism coupled with a reduced memory capacity demand an altogether different approach. In this paper we explore augmenting two NWChem modules, triples correction of the CCSD(T) and Fock matrix construction, with OpenMP in order that they might run efficiently on future manycore architectures. As the next NERSC machine will be a self-hosted Intel MIC (Xeon Phi) based supercomputer, we leverage an existing MIC testbed at NERSC to evaluate our experiments.more » In order to proxy the fact that future MIC machines will not have a host processor, we run all of our experiments in tt native mode. We found that while straightforward application of OpenMP to the deep loop nests associated with the tensor contractions of CCSD(T) was sufficient in attaining high performance, significant effort was required to safely and efficiently thread the TEXAS integral package when constructing the Fock matrix. Ultimately, our new MPI OpenMP hybrid implementations attain up to 65x better performance for the triples part of the CCSD(T) due in large part to the fact that the limited on-card memory limits the existing MPI implementation to a single process per card. Additionally, we obtain up to 1.6x better performance on Fock matrix constructions when compared with the best MPI implementations running multiple processes per card.« less

Thread-level parallelization and optimization of NWChem for the Intel MIC architecture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shan, Hongzhang; Williams, Samuel; de Jong, Wibe

In the multicore era it was possible to exploit the increase in on-chip parallelism by simply running multiple MPI processes per chip. Unfortunately, manycore processors' greatly increased thread- and data-level parallelism coupled with a reduced memory capacity demand an altogether different approach. In this paper we explore augmenting two NWChem modules, triples correction of the CCSD(T) and Fock matrix construction, with OpenMP in order that they might run efficiently on future manycore architectures. As the next NERSC machine will be a self-hosted Intel MIC (Xeon Phi) based supercomputer, we leverage an existing MIC testbed at NERSC to evaluate our experiments.more » In order to proxy the fact that future MIC machines will not have a host processor, we run all of our experiments in native mode. We found that while straightforward application of OpenMP to the deep loop nests associated with the tensor contractions of CCSD(T) was sufficient in attaining high performance, significant e ort was required to safely and efeciently thread the TEXAS integral package when constructing the Fock matrix. Ultimately, our new MPI+OpenMP hybrid implementations attain up to 65× better performance for the triples part of the CCSD(T) due in large part to the fact that the limited on-card memory limits the existing MPI implementation to a single process per card. Additionally, we obtain up to 1.6× better performance on Fock matrix constructions when compared with the best MPI implementations running multiple processes per card.« less

Computational Approaches to Simulation and Optimization of Global Aircraft Trajectories

NASA Technical Reports Server (NTRS)

Ng, Hok Kwan; Sridhar, Banavar

2016-01-01

This study examines three possible approaches to improving the speed in generating wind-optimal routes for air traffic at the national or global level. They are: (a) using the resources of a supercomputer, (b) running the computations on multiple commercially available computers and (c) implementing those same algorithms into NASAs Future ATM Concepts Evaluation Tool (FACET) and compares those to a standard implementation run on a single CPU. Wind-optimal aircraft trajectories are computed using global air traffic schedules. The run time and wait time on the supercomputer for trajectory optimization using various numbers of CPUs ranging from 80 to 10,240 units are compared with the total computational time for running the same computation on a single desktop computer and on multiple commercially available computers for potential computational enhancement through parallel processing on the computer clusters. This study also re-implements the trajectory optimization algorithm for further reduction of computational time through algorithm modifications and integrates that with FACET to facilitate the use of the new features which calculate time-optimal routes between worldwide airport pairs in a wind field for use with existing FACET applications. The implementations of trajectory optimization algorithms use MATLAB, Python, and Java programming languages. The performance evaluations are done by comparing their computational efficiencies and based on the potential application of optimized trajectories. The paper shows that in the absence of special privileges on a supercomputer, a cluster of commercially available computers provides a feasible approach for national and global air traffic system studies.

VAC: Versatile Advection Code

NASA Astrophysics Data System (ADS)

Tóth, Gábor; Keppens, Rony

2012-07-01

The Versatile Advection Code (VAC) is a freely available general hydrodynamic and magnetohydrodynamic simulation software that works in 1, 2 or 3 dimensions on Cartesian and logically Cartesian grids. VAC runs on any Unix/Linux system with a Fortran 90 (or 77) compiler and Perl interpreter. VAC can run on parallel machines using either the Message Passing Interface (MPI) library or a High Performance Fortran (HPF) compiler.

Decision tables and rule engines in organ allocation systems for optimal transparency and flexibility.

PubMed

Schaafsma, Murk; van der Deijl, Wilfred; Smits, Jacqueline M; Rahmel, Axel O; de Vries Robbé, Pieter F; Hoitsma, Andries J

2011-05-01

Organ allocation systems have become complex and difficult to comprehend. We introduced decision tables to specify the rules of allocation systems for different organs. A rule engine with decision tables as input was tested for the Kidney Allocation System (ETKAS). We compared this rule engine with the currently used ETKAS by running 11,000 historical match runs and by running the rule engine in parallel with the ETKAS on our allocation system. Decision tables were easy to implement and successful in verifying correctness, completeness, and consistency. The outcomes of the 11,000 historical matches in the rule engine and the ETKAS were exactly the same. Running the rule engine simultaneously in parallel and in real time with the ETKAS also produced no differences. Specifying organ allocation rules in decision tables is already a great step forward in enhancing the clarity of the systems. Yet, using these tables as rule engine input for matches optimizes the flexibility, simplicity and clarity of the whole process, from specification to the performed matches, and in addition this new method allows well controlled simulations. © 2011 The Authors. Transplant International © 2011 European Society for Organ Transplantation.

Streaming data analytics via message passing with application to graph algorithms

DOE PAGES

Plimpton, Steven J.; Shead, Tim

2014-05-06

The need to process streaming data, which arrives continuously at high-volume in real-time, arises in a variety of contexts including data produced by experiments, collections of environmental or network sensors, and running simulations. Streaming data can also be formulated as queries or transactions which operate on a large dynamic data store, e.g. a distributed database. We describe a lightweight, portable framework named PHISH which enables a set of independent processes to compute on a stream of data in a distributed-memory parallel manner. Datums are routed between processes in patterns defined by the application. PHISH can run on top of eithermore » message-passing via MPI or sockets via ZMQ. The former means streaming computations can be run on any parallel machine which supports MPI; the latter allows them to run on a heterogeneous, geographically dispersed network of machines. We illustrate how PHISH can support streaming MapReduce operations, and describe streaming versions of three algorithms for large, sparse graph analytics: triangle enumeration, subgraph isomorphism matching, and connected component finding. Lastly, we also provide benchmark timings for MPI versus socket performance of several kernel operations useful in streaming algorithms.« less

Dynamical calculations for RHEED intensity oscillations

NASA Astrophysics Data System (ADS)

Daniluk, Andrzej

2005-03-01

A practical computing algorithm working in real time has been developed for calculating the reflection high-energy electron diffraction from the molecular beam epitaxy growing surface. The calculations are based on the use of a dynamical diffraction theory in which the electrons are taken to be diffracted by a potential, which is periodic in the dimension perpendicular to the surface. The results of the calculations are presented in the form of rocking curves to illustrate how the diffracted beam intensities depend on the glancing angle of the incident beam. Program summaryTitle of program: RHEED Catalogue identifier:ADUY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUY Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Pentium-based PC Operating systems or monitors under which the program has been tested: Windows 9x, XP, NT, Linux Programming language used: Borland C++ Memory required to execute with typical data: more than 1 MB Number of bits in a word: 64 bits Number of processors used: 1 Distribution format:tar.gz Number of lines in distributed program, including test data, etc.:982 Number of bytes in distributed program, including test data, etc.: 126 051 Nature of physical problem: Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying growth and surface analysis of thin epitaxial structures prepared by the molecular beam epitaxy (MBE). Nowadays, RHEED is used in many laboratories all over the world where researchers deal with the growth of materials by MBE. The RHEED technique can reveal, almost instantaneously, changes either in the coverage of the sample surface by adsorbates or in the surface structure of a thin film. In most cases the interpretation of experimental results is based on the use of dynamical diffraction approaches. Such approaches are said to be quite useful in qualitative and quantitative analysis of RHEED experimental data. Method of solution: RHEED intensities are calculated within the framework of the general matrix formulation of Peng and Whelan [Surf. Sci. Lett. 238 (1990) L446] under the one-beam condition. The dynamical diffraction calculations presented in this paper utilize the systematic reflection case in RHEED, in which the atomic potential in the planes parallel to the surface are projected on the surface normal, so that the results are insensitive to the atomic arrangement in the layers parallel to the surface. This model shows a systematic approximation in calculating dynamical RHEED intensities, and only a layer coverage factor for the nth layer was taken into account in calculating the interaction potential between the fast electron and that layer. Typical running time: The typical running time is machine and user-parameters dependent. Unusual features of the program: The program is presented in the form of a basic unit RHEED.cpp and should be compiled using C++ compilers, including C++ Builder and g++.

Gorgonum Chaos

NASA Technical Reports Server (NTRS)

2002-01-01

(Released 08 April 2002) This image shows the cratered highlands of Terra Sirenum in the southern hemisphere. Near the center of the image running from left to right one can see long parallel to semi-parallel fractures or troughs called graben. Mars Global Surveyor initially discovered gullies on the south-facing wall of these fractures. This image is located at 38oS, 174oW (186oE).

Long-range interactions and parallel scalability in molecular simulations

NASA Astrophysics Data System (ADS)

Patra, Michael; Hyvönen, Marja T.; Falck, Emma; Sabouri-Ghomi, Mohsen; Vattulainen, Ilpo; Karttunen, Mikko

2007-01-01

Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modeling of such systems. We have employed the GROMACS simulation package to perform extensive benchmarking of different commonly used electrostatic schemes on a range of computer architectures (Pentium-4, IBM Power 4, and Apple/IBM G5) for single processor and parallel performance up to 8 nodes—we have also tested the scalability on four different networks, namely Infiniband, GigaBit Ethernet, Fast Ethernet, and nearly uniform memory architecture, i.e. communication between CPUs is possible by directly reading from or writing to other CPUs' local memory. It turns out that the particle-mesh Ewald method (PME) performs surprisingly well and offers competitive performance unless parallel runs on PC hardware with older network infrastructure are needed. Lipid bilayers of sizes 128, 512 and 2048 lipid molecules were used as the test systems representing typical cases encountered in biomolecular simulations. Our results enable an accurate prediction of computational speed on most current computing systems, both for serial and parallel runs. These results should be helpful in, for example, choosing the most suitable configuration for a small departmental computer cluster.

Dynamic Load Balancing for Grid Partitioning on a SP-2 Multiprocessor: A Framework

NASA Technical Reports Server (NTRS)

Sohn, Andrew; Simon, Horst; Lasinski, T. A. (Technical Monitor)

1994-01-01

Computational requirements of full scale computational fluid dynamics change as computation progresses on a parallel machine. The change in computational intensity causes workload imbalance of processors, which in turn requires a large amount of data movement at runtime. If parallel CFD is to be successful on a parallel or massively parallel machine, balancing of the runtime load is indispensable. Here a framework is presented for dynamic load balancing for CFD applications, called Jove. One processor is designated as a decision maker Jove while others are assigned to computational fluid dynamics. Processors running CFD send flags to Jove in a predetermined number of iterations to initiate load balancing. Jove starts working on load balancing while other processors continue working with the current data and load distribution. Jove goes through several steps to decide if the new data should be taken, including preliminary evaluate, partition, processor reassignment, cost evaluation, and decision. Jove running on a single EBM SP2 node has been completely implemented. Preliminary experimental results show that the Jove approach to dynamic load balancing can be effective for full scale grid partitioning on the target machine IBM SP2.

Dynamic Load Balancing For Grid Partitioning on a SP-2 Multiprocessor: A Framework

NASA Technical Reports Server (NTRS)

Sohn, Andrew; Simon, Horst; Lasinski, T. A. (Technical Monitor)

1994-01-01

Computational requirements of full scale computational fluid dynamics change as computation progresses on a parallel machine. The change in computational intensity causes workload imbalance of processors, which in turn requires a large amount of data movement at runtime. If parallel CFD is to be successful on a parallel or massively parallel machine, balancing of the runtime load is indispensable. Here a framework is presented for dynamic load balancing for CFD applications, called Jove. One processor is designated as a decision maker Jove while others are assigned to computational fluid dynamics. Processors running CFD send flags to Jove in a predetermined number of iterations to initiate load balancing. Jove starts working on load balancing while other processors continue working with the current data and load distribution. Jove goes through several steps to decide if the new data should be taken, including preliminary evaluate, partition, processor reassignment, cost evaluation, and decision. Jove running on a single IBM SP2 node has been completely implemented. Preliminary experimental results show that the Jove approach to dynamic load balancing can be effective for full scale grid partitioning on the target machine IBM SP2.

Compiled MPI: Cost-Effective Exascale Applications Development

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bronevetsky, G; Quinlan, D; Lumsdaine, A

2012-04-10

The complexity of petascale and exascale machines makes it increasingly difficult to develop applications that can take advantage of them. Future systems are expected to feature billion-way parallelism, complex heterogeneous compute nodes and poor availability of memory (Peter Kogge, 2008). This new challenge for application development is motivating a significant amount of research and development on new programming models and runtime systems designed to simplify large-scale application development. Unfortunately, DoE has significant multi-decadal investment in a large family of mission-critical scientific applications. Scaling these applications to exascale machines will require a significant investment that will dwarf the costs of hardwaremore » procurement. A key reason for the difficulty in transitioning today's applications to exascale hardware is their reliance on explicit programming techniques, such as the Message Passing Interface (MPI) programming model to enable parallelism. MPI provides a portable and high performance message-passing system that enables scalable performance on a wide variety of platforms. However, it also forces developers to lock the details of parallelization together with application logic, making it very difficult to adapt the application to significant changes in the underlying system. Further, MPI's explicit interface makes it difficult to separate the application's synchronization and communication structure, reducing the amount of support that can be provided by compiler and run-time tools. This is in contrast to the recent research on more implicit parallel programming models such as Chapel, OpenMP and OpenCL, which promise to provide significantly more flexibility at the cost of reimplementing significant portions of the application. We are developing CoMPI, a novel compiler-driven approach to enable existing MPI applications to scale to exascale systems with minimal modifications that can be made incrementally over the application's lifetime. It includes: (1) New set of source code annotations, inserted either manually or automatically, that will clarify the application's use of MPI to the compiler infrastructure, enabling greater accuracy where needed; (2) A compiler transformation framework that leverages these annotations to transform the original MPI source code to improve its performance and scalability; (3) Novel MPI runtime implementation techniques that will provide a rich set of functionality extensions to be used by applications that have been transformed by our compiler; and (4) A novel compiler analysis that leverages simple user annotations to automatically extract the application's communication structure and synthesize most complex code annotations.« less

Characterizing parallel file-access patterns on a large-scale multiprocessor

NASA Technical Reports Server (NTRS)

Purakayastha, A.; Ellis, Carla; Kotz, David; Nieuwejaar, Nils; Best, Michael L.

1995-01-01

High-performance parallel file systems are needed to satisfy tremendous I/O requirements of parallel scientific applications. The design of such high-performance parallel file systems depends on a comprehensive understanding of the expected workload, but so far there have been very few usage studies of multiprocessor file systems. This paper is part of the CHARISMA project, which intends to fill this void by measuring real file-system workloads on various production parallel machines. In particular, we present results from the CM-5 at the National Center for Supercomputing Applications. Our results are unique because we collect information about nearly every individual I/O request from the mix of jobs running on the machine. Analysis of the traces leads to various recommendations for parallel file-system design.

50 GFlops molecular dynamics on the Connection Machine 5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lomdahl, P.S.; Tamayo, P.; Groenbech-Jensen, N.

1993-12-31

The authors present timings and performance numbers for a new short range three dimensional (3D) molecular dynamics (MD) code, SPaSM, on the Connection Machine-5 (CM-5). They demonstrate that runs with more than 10{sup 8} particles are now possible on massively parallel MIMD computers. To the best of their knowledge this is at least an order of magnitude more particles than what has previously been reported. Typical production runs show sustained performance (including communication) in the range of 47--50 GFlops on a 1024 node CM-5 with vector units (VUs). The speed of the code scales linearly with the number of processorsmore » and with the number of particles and shows 95% parallel efficiency in the speedup.« less

Implementation of the force decomposition machine for molecular dynamics simulations.

PubMed

Borštnik, Urban; Miller, Benjamin T; Brooks, Bernard R; Janežič, Dušanka

2012-09-01

We present the design and implementation of the force decomposition machine (FDM), a cluster of personal computers (PCs) that is tailored to running molecular dynamics (MD) simulations using the distributed diagonal force decomposition (DDFD) parallelization method. The cluster interconnect architecture is optimized for the communication pattern of the DDFD method. Our implementation of the FDM relies on standard commodity components even for networking. Although the cluster is meant for DDFD MD simulations, it remains general enough for other parallel computations. An analysis of several MD simulation runs on both the FDM and a standard PC cluster demonstrates that the FDM's interconnect architecture provides a greater performance compared to a more general cluster interconnect. Copyright © 2012 Elsevier Inc. All rights reserved.

Grace: A cross-platform micromagnetic simulator on graphics processing units

NASA Astrophysics Data System (ADS)

Zhu, Ru

2015-12-01

A micromagnetic simulator running on graphics processing units (GPUs) is presented. Different from GPU implementations of other research groups which are predominantly running on NVidia's CUDA platform, this simulator is developed with C++ Accelerated Massive Parallelism (C++ AMP) and is hardware platform independent. It runs on GPUs from venders including NVidia, AMD and Intel, and achieves significant performance boost as compared to previous central processing unit (CPU) simulators, up to two orders of magnitude. The simulator paved the way for running large size micromagnetic simulations on both high-end workstations with dedicated graphics cards and low-end personal computers with integrated graphics cards, and is freely available to download.

Parameters that affect parallel processing for computational electromagnetic simulation codes on high performance computing clusters

NASA Astrophysics Data System (ADS)

Moon, Hongsik

What is the impact of multicore and associated advanced technologies on computational software for science? Most researchers and students have multicore laptops or desktops for their research and they need computing power to run computational software packages. Computing power was initially derived from Central Processing Unit (CPU) clock speed. That changed when increases in clock speed became constrained by power requirements. Chip manufacturers turned to multicore CPU architectures and associated technological advancements to create the CPUs for the future. Most software applications benefited by the increased computing power the same way that increases in clock speed helped applications run faster. However, for Computational ElectroMagnetics (CEM) software developers, this change was not an obvious benefit - it appeared to be a detriment. Developers were challenged to find a way to correctly utilize the advancements in hardware so that their codes could benefit. The solution was parallelization and this dissertation details the investigation to address these challenges. Prior to multicore CPUs, advanced computer technologies were compared with the performance using benchmark software and the metric was FLoting-point Operations Per Seconds (FLOPS) which indicates system performance for scientific applications that make heavy use of floating-point calculations. Is FLOPS an effective metric for parallelized CEM simulation tools on new multicore system? Parallel CEM software needs to be benchmarked not only by FLOPS but also by the performance of other parameters related to type and utilization of the hardware, such as CPU, Random Access Memory (RAM), hard disk, network, etc. The codes need to be optimized for more than just FLOPs and new parameters must be included in benchmarking. In this dissertation, the parallel CEM software named High Order Basis Based Integral Equation Solver (HOBBIES) is introduced. This code was developed to address the needs of the changing computer hardware platforms in order to provide fast, accurate and efficient solutions to large, complex electromagnetic problems. The research in this dissertation proves that the performance of parallel code is intimately related to the configuration of the computer hardware and can be maximized for different hardware platforms. To benchmark and optimize the performance of parallel CEM software, a variety of large, complex projects are created and executed on a variety of computer platforms. The computer platforms used in this research are detailed in this dissertation. The projects run as benchmarks are also described in detail and results are presented. The parameters that affect parallel CEM software on High Performance Computing Clusters (HPCC) are investigated. This research demonstrates methods to maximize the performance of parallel CEM software code.

The Effects of a Periodized vs. Traditional Military Training Program on 2-Mile Run Performance During the Army Physical Fitness Test (APFT).

PubMed

Stone, Brandon L; Heishman, Aaron D; Campbell, Jay A

2017-07-31

The purpose of this study was to compare the effects of an experimental versus traditional military run training on 2-mile run ability in Army Reserve Officer Training Corps (ROTC) cadets. Fifty college-aged cadets were randomly placed into two groups and trained for four weeks with either an experimental running program (EXP, n=22) comprised of RPE intensity-specific, energy system based intervals or with traditional military running program (TRA, n=28) utilizing a crossover study design. A 2-mile run assessment was performed just prior to the start, at the end of the first 4 weeks, and again after the second 4 weeks of training following crossover. The EXP program significantly decreased 2-mile run times (961.3s ± 155.8s to 943.4 ± 140.2s, P=0.012, baseline to post 1) while the TRA group experienced a significant increase in run times (901.0 ± 79.2s vs. 913.9 ± 82.9s) over the same training period. There was a moderate effect size (d = 0.61, P=0.07) for the experimental run program to "reverse" the adverse effects of the traditional program within the 4-week training period (post 1 to post 2) following treatment crossover. Thus, for short-term training of military personnel, RPE intensity specific running program comprised of aerobic and anaerobic system development can enhance 2-mile run performance superior of a traditional program while reducing training volume (60 min per session vs. 43.2 min per session, respectively). Future research should extend the training period to determine efficacy of this training approach for long term improvement of aerobic capacity and possible reduction of musculoskeletal injury.

Partitioning problems in parallel, pipelined and distributed computing

NASA Technical Reports Server (NTRS)

Bokhari, S.

1985-01-01

The problem of optimally assigning the modules of a parallel program over the processors of a multiple computer system is addressed. A Sum-Bottleneck path algorithm is developed that permits the efficient solution of many variants of this problem under some constraints on the structure of the partitions. In particular, the following problems are solved optimally for a single-host, multiple satellite system: partitioning multiple chain structured parallel programs, multiple arbitrarily structured serial programs and single tree structured parallel programs. In addition, the problems of partitioning chain structured parallel programs across chain connected systems and across shared memory (or shared bus) systems are also solved under certain constraints. All solutions for parallel programs are equally applicable to pipelined programs. These results extend prior research in this area by explicitly taking concurrency into account and permit the efficient utilization of multiple computer architectures for a wide range of problems of practical interest.

Automatic Generation of OpenMP Directives and Its Application to Computational Fluid Dynamics Codes

NASA Technical Reports Server (NTRS)

Yan, Jerry; Jin, Haoqiang; Frumkin, Michael; Yan, Jerry (Technical Monitor)

2000-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. As great progress was made in hardware and software technologies, performance of parallel programs with compiler directives has demonstrated large improvement. The introduction of OpenMP directives, the industrial standard for shared-memory programming, has minimized the issue of portability. In this study, we have extended CAPTools, a computer-aided parallelization toolkit, to automatically generate OpenMP-based parallel programs with nominal user assistance. We outline techniques used in the implementation of the tool and discuss the application of this tool on the NAS Parallel Benchmarks and several computational fluid dynamics codes. This work demonstrates the great potential of using the tool to quickly port parallel programs and also achieve good performance that exceeds some of the commercial tools.

Distributed run of a one-dimensional model in a regional application using SOAP-based web services

NASA Astrophysics Data System (ADS)

Smiatek, Gerhard

This article describes the setup of a distributed computing system in Perl. It facilitates the parallel run of a one-dimensional environmental model on a number of simple network PC hosts. The system uses Simple Object Access Protocol (SOAP) driven web services offering the model run on remote hosts and a multi-thread environment distributing the work and accessing the web services. Its application is demonstrated in a regional run of a process-oriented biogenic emission model for the area of Germany. Within a network consisting of up to seven web services implemented on Linux and MS-Windows hosts, a performance increase of approximately 400% has been reached compared to a model run on the fastest single host.

Scalable and balanced dynamic hybrid data assimilation

NASA Astrophysics Data System (ADS)

Kauranne, Tuomo; Amour, Idrissa; Gunia, Martin; Kallio, Kari; Lepistö, Ahti; Koponen, Sampsa

2017-04-01

Scalability of complex weather forecasting suites is dependent on the technical tools available for implementing highly parallel computational kernels, but to an equally large extent also on the dependence patterns between various components of the suite, such as observation processing, data assimilation and the forecast model. Scalability is a particular challenge for 4D variational assimilation methods that necessarily couple the forecast model into the assimilation process and subject this combination to an inherently serial quasi-Newton minimization process. Ensemble based assimilation methods are naturally more parallel, but large models force ensemble sizes to be small and that results in poor assimilation accuracy, somewhat akin to shooting with a shotgun in a million-dimensional space. The Variational Ensemble Kalman Filter (VEnKF) is an ensemble method that can attain the accuracy of 4D variational data assimilation with a small ensemble size. It achieves this by processing a Gaussian approximation of the current error covariance distribution, instead of a set of ensemble members, analogously to the Extended Kalman Filter EKF. Ensemble members are re-sampled every time a new set of observations is processed from a new approximation of that Gaussian distribution which makes VEnKF a dynamic assimilation method. After this a smoothing step is applied that turns VEnKF into a dynamic Variational Ensemble Kalman Smoother VEnKS. In this smoothing step, the same process is iterated with frequent re-sampling of the ensemble but now using past iterations as surrogate observations until the end result is a smooth and balanced model trajectory. In principle, VEnKF could suffer from similar scalability issues as 4D-Var. However, this can be avoided by isolating the forecast model completely from the minimization process by implementing the latter as a wrapper code whose only link to the model is calling for many parallel and totally independent model runs, all of them implemented as parallel model runs themselves. The only bottleneck in the process is the gathering and scattering of initial and final model state snapshots before and after the parallel runs which requires a very efficient and low-latency communication network. However, the volume of data communicated is small and the intervening minimization steps are only 3D-Var, which means their computational load is negligible compared with the fully parallel model runs. We present example results of scalable VEnKF with the 4D lake and shallow sea model COHERENS, assimilating simultaneously continuous in situ measurements in a single point and infrequent satellite images that cover a whole lake, with the fully scalable VEnKF.

Optimized R functions for analysis of ecological community data using the R virtual laboratory (RvLab)

PubMed Central

Varsos, Constantinos; Patkos, Theodore; Pavloudi, Christina; Gougousis, Alexandros; Ijaz, Umer Zeeshan; Filiopoulou, Irene; Pattakos, Nikolaos; Vanden Berghe, Edward; Fernández-Guerra, Antonio; Faulwetter, Sarah; Chatzinikolaou, Eva; Pafilis, Evangelos; Bekiari, Chryssoula; Doerr, Martin; Arvanitidis, Christos

2016-01-01

Abstract Background Parallel data manipulation using R has previously been addressed by members of the R community, however most of these studies produce ad hoc solutions that are not readily available to the average R user. Our targeted users, ranging from the expert ecologist/microbiologists to computational biologists, often experience difficulties in finding optimal ways to exploit the full capacity of their computational resources. In addition, improving performance of commonly used R scripts becomes increasingly difficult especially with large datasets. Furthermore, the implementations described here can be of significant interest to expert bioinformaticians or R developers. Therefore, our goals can be summarized as: (i) description of a complete methodology for the analysis of large datasets by combining capabilities of diverse R packages, (ii) presentation of their application through a virtual R laboratory (RvLab) that makes execution of complex functions and visualization of results easy and readily available to the end-user. New information In this paper, the novelty stems from implementations of parallel methodologies which rely on the processing of data on different levels of abstraction and the availability of these processes through an integrated portal. Parallel implementation R packages, such as the pbdMPI (Programming with Big Data – Interface to MPI) package, are used to implement Single Program Multiple Data (SPMD) parallelization on primitive mathematical operations, allowing for interplay with functions of the vegan package. The dplyr and RPostgreSQL R packages are further integrated offering connections to dataframe like objects (databases) as secondary storage solutions whenever memory demands exceed available RAM resources. The RvLab is running on a PC cluster, using version 3.1.2 (2014-10-31) on a x86_64-pc-linux-gnu (64-bit) platform, and offers an intuitive virtual environmet interface enabling users to perform analysis of ecological and microbial communities based on optimized vegan functions. A beta version of the RvLab is available after registration at: https://portal.lifewatchgreece.eu/ PMID:27932907

Optimized R functions for analysis of ecological community data using the R virtual laboratory (RvLab).

PubMed

Varsos, Constantinos; Patkos, Theodore; Oulas, Anastasis; Pavloudi, Christina; Gougousis, Alexandros; Ijaz, Umer Zeeshan; Filiopoulou, Irene; Pattakos, Nikolaos; Vanden Berghe, Edward; Fernández-Guerra, Antonio; Faulwetter, Sarah; Chatzinikolaou, Eva; Pafilis, Evangelos; Bekiari, Chryssoula; Doerr, Martin; Arvanitidis, Christos

2016-01-01

Parallel data manipulation using R has previously been addressed by members of the R community, however most of these studies produce ad hoc solutions that are not readily available to the average R user. Our targeted users, ranging from the expert ecologist/microbiologists to computational biologists, often experience difficulties in finding optimal ways to exploit the full capacity of their computational resources. In addition, improving performance of commonly used R scripts becomes increasingly difficult especially with large datasets. Furthermore, the implementations described here can be of significant interest to expert bioinformaticians or R developers. Therefore, our goals can be summarized as: (i) description of a complete methodology for the analysis of large datasets by combining capabilities of diverse R packages, (ii) presentation of their application through a virtual R laboratory (RvLab) that makes execution of complex functions and visualization of results easy and readily available to the end-user. In this paper, the novelty stems from implementations of parallel methodologies which rely on the processing of data on different levels of abstraction and the availability of these processes through an integrated portal. Parallel implementation R packages, such as the pbdMPI (Programming with Big Data - Interface to MPI) package, are used to implement Single Program Multiple Data (SPMD) parallelization on primitive mathematical operations, allowing for interplay with functions of the vegan package. The dplyr and RPostgreSQL R packages are further integrated offering connections to dataframe like objects (databases) as secondary storage solutions whenever memory demands exceed available RAM resources. The RvLab is running on a PC cluster, using version 3.1.2 (2014-10-31) on a x86_64-pc-linux-gnu (64-bit) platform, and offers an intuitive virtual environmet interface enabling users to perform analysis of ecological and microbial communities based on optimized vegan functions. A beta version of the RvLab is available after registration at: https://portal.lifewatchgreece.eu/.

Implementing Shared Memory Parallelism in MCBEND

NASA Astrophysics Data System (ADS)

Bird, Adam; Long, David; Dobson, Geoff

2017-09-01

MCBEND is a general purpose radiation transport Monte Carlo code from AMEC Foster Wheelers's ANSWERS® Software Service. MCBEND is well established in the UK shielding community for radiation shielding and dosimetry assessments. The existing MCBEND parallel capability effectively involves running the same calculation on many processors. This works very well except when the memory requirements of a model restrict the number of instances of a calculation that will fit on a machine. To more effectively utilise parallel hardware OpenMP has been used to implement shared memory parallelism in MCBEND. This paper describes the reasoning behind the choice of OpenMP, notes some of the challenges of multi-threading an established code such as MCBEND and assesses the performance of the parallel method implemented in MCBEND.

Parallel Eclipse Project Checkout

NASA Technical Reports Server (NTRS)

Crockett, Thomas M.; Joswig, Joseph C.; Shams, Khawaja S.; Powell, Mark W.; Bachmann, Andrew G.

2011-01-01

Parallel Eclipse Project Checkout (PEPC) is a program written to leverage parallelism and to automate the checkout process of plug-ins created in Eclipse RCP (Rich Client Platform). Eclipse plug-ins can be aggregated in a feature project. This innovation digests a feature description (xml file) and automatically checks out all of the plug-ins listed in the feature. This resolves the issue of manually checking out each plug-in required to work on the project. To minimize the amount of time necessary to checkout the plug-ins, this program makes the plug-in checkouts parallel. After parsing the feature, a request to checkout for each plug-in in the feature has been inserted. These requests are handled by a thread pool with a configurable number of threads. By checking out the plug-ins in parallel, the checkout process is streamlined before getting started on the project. For instance, projects that took 30 minutes to checkout now take less than 5 minutes. The effect is especially clear on a Mac, which has a network monitor displaying the bandwidth use. When running the client from a developer s home, the checkout process now saturates the bandwidth in order to get all the plug-ins checked out as fast as possible. For comparison, a checkout process that ranged from 8-200 Kbps from a developer s home is now able to saturate a pipe of 1.3 Mbps, resulting in significantly faster checkouts. Eclipse IDE (integrated development environment) tries to build a project as soon as it is downloaded. As part of another optimization, this innovation programmatically tells Eclipse to stop building while checkouts are happening, which dramatically reduces lock contention and enables plug-ins to continue downloading until all of them finish. Furthermore, the software re-enables automatic building, and forces Eclipse to do a clean build once it finishes checking out all of the plug-ins. This software is fully generic and does not contain any NASA-specific code. It can be applied to any Eclipse-based repository with a similar structure. It also can apply build parameters and preferences automatically at the end of the checkout.

Exploiting multi-scale parallelism for large scale numerical modelling of laser wakefield accelerators

NASA Astrophysics Data System (ADS)

Fonseca, R. A.; Vieira, J.; Fiuza, F.; Davidson, A.; Tsung, F. S.; Mori, W. B.; Silva, L. O.

2013-12-01

A new generation of laser wakefield accelerators (LWFA), supported by the extreme accelerating fields generated in the interaction of PW-Class lasers and underdense targets, promises the production of high quality electron beams in short distances for multiple applications. Achieving this goal will rely heavily on numerical modelling to further understand the underlying physics and identify optimal regimes, but large scale modelling of these scenarios is computationally heavy and requires the efficient use of state-of-the-art petascale supercomputing systems. We discuss the main difficulties involved in running these simulations and the new developments implemented in the OSIRIS framework to address these issues, ranging from multi-dimensional dynamic load balancing and hybrid distributed/shared memory parallelism to the vectorization of the PIC algorithm. We present the results of the OASCR Joule Metric program on the issue of large scale modelling of LWFA, demonstrating speedups of over 1 order of magnitude on the same hardware. Finally, scalability to over ˜106 cores and sustained performance over ˜2 P Flops is demonstrated, opening the way for large scale modelling of LWFA scenarios.

Distributed Virtual System (DIVIRS) Project

NASA Technical Reports Server (NTRS)

Schorr, Herbert; Neuman, B. Clifford

1993-01-01

As outlined in our continuation proposal 92-ISI-50R (revised) on contract NCC 2-539, we are (1) developing software, including a system manager and a job manager, that will manage available resources and that will enable programmers to program parallel applications in terms of a virtual configuration of processors, hiding the mapping to physical nodes; (2) developing communications routines that support the abstractions implemented in item one; (3) continuing the development of file and information systems based on the virtual system model; and (4) incorporating appropriate security measures to allow the mechanisms developed in items 1 through 3 to be used on an open network. The goal throughout our work is to provide a uniform model that can be applied to both parallel and distributed systems. We believe that multiprocessor systems should exist in the context of distributed systems, allowing them to be more easily shared by those that need them. Our work provides the mechanisms through which nodes on multiprocessors are allocated to jobs running within the distributed system and the mechanisms through which files needed by those jobs can be located and accessed.

Porting LAMMPS to GPUs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

Report to the High Order Language Working Group (HOLWG)

DTIC Science & Technology

1977-01-14

as running, runnable, suspended or dormant, may be synchronized by semaphore variables, may be schedaled using clock and duration data types and mpy...Recursive and non-recursive routines G6. Parallel processes, synchronization , critical regions G7. User defined parameterized exception handling G8...typed and lacks extensibility, parallel processing, synchronization and real-time features. Overall Evaluation IBM strongly recommended PL/I as a

Automatic Adaptation of Tunable Distributed Applications

DTIC Science & Technology

2001-01-01

size, weight, and battery life, with a single CPU, less memory, smaller hard disk, and lower bandwidth network connectivity. The power of PDAs is...wireless, and bluetooth [32] facilities; thus achieving different rates of data transmission. 1 With the trend of “write once, run everywhere...applications, a single component can execute on multiple processors (or machines) in parallel. These parallel applications, written in a specialized language

Real time animation of space plasma phenomena

NASA Technical Reports Server (NTRS)

Jordan, K. F.; Greenstadt, E. W.

1987-01-01

In pursuit of real time animation of computer simulated space plasma phenomena, the code was rewritten for the Massively Parallel Processor (MPP). The program creates a dynamic representation of the global bowshock which is based on actual spacecraft data and designed for three dimensional graphic output. This output consists of time slice sequences which make up the frames of the animation. With the MPP, 16384, 512 or 4 frames can be calculated simultaneously depending upon which characteristic is being computed. The run time was greatly reduced which promotes the rapid sequence of images and makes real time animation a foreseeable goal. The addition of more complex phenomenology in the constructed computer images is now possible and work proceeds to generate these images.

Katome: de novo DNA assembler implemented in rust

NASA Astrophysics Data System (ADS)

Neumann, Łukasz; Nowak, Robert M.; Kuśmirek, Wiktor

2017-08-01

Katome is a new de novo sequence assembler written in the Rust programming language, designed with respect to future parallelization of the algorithms, run time and memory usage optimization. The application uses new algorithms for the correct assembly of repetitive sequences. Performance and quality tests were performed on various data, comparing the new application to `dnaasm', `ABySS' and `Velvet' genome assemblers. Quality tests indicate that the new assembler creates more contigs than well-established solutions, but the contigs have better quality with regard to mismatches per 100kbp and indels per 100kbp. Additionally, benchmarks indicate that the Rust-based implementation outperforms `dnaasm', `ABySS' and `Velvet' assemblers, written in C++, in terms of assembly time. Lower memory usage in comparison to `dnaasm' is observed.

Genetically improved BarraCUDA.

PubMed

Langdon, W B; Lam, Brian Yee Hong

2017-01-01

BarraCUDA is an open source C program which uses the BWA algorithm in parallel with nVidia CUDA to align short next generation DNA sequences against a reference genome. Recently its source code was optimised using "Genetic Improvement". The genetically improved (GI) code is up to three times faster on short paired end reads from The 1000 Genomes Project and 60% more accurate on a short BioPlanet.com GCAT alignment benchmark. GPGPU BarraCUDA running on a single K80 Tesla GPU can align short paired end nextGen sequences up to ten times faster than bwa on a 12 core server. The speed up was such that the GI version was adopted and has been regularly downloaded from SourceForge for more than 12 months.

WImpiBLAST: web interface for mpiBLAST to help biologists perform large-scale annotation using high performance computing.

PubMed

Sharma, Parichit; Mantri, Shrikant S

2014-01-01

The function of a newly sequenced gene can be discovered by determining its sequence homology with known proteins. BLAST is the most extensively used sequence analysis program for sequence similarity search in large databases of sequences. With the advent of next generation sequencing technologies it has now become possible to study genes and their expression at a genome-wide scale through RNA-seq and metagenome sequencing experiments. Functional annotation of all the genes is done by sequence similarity search against multiple protein databases. This annotation task is computationally very intensive and can take days to obtain complete results. The program mpiBLAST, an open-source parallelization of BLAST that achieves superlinear speedup, can be used to accelerate large-scale annotation by using supercomputers and high performance computing (HPC) clusters. Although many parallel bioinformatics applications using the Message Passing Interface (MPI) are available in the public domain, researchers are reluctant to use them due to lack of expertise in the Linux command line and relevant programming experience. With these limitations, it becomes difficult for biologists to use mpiBLAST for accelerating annotation. No web interface is available in the open-source domain for mpiBLAST. We have developed WImpiBLAST, a user-friendly open-source web interface for parallel BLAST searches. It is implemented in Struts 1.3 using a Java backbone and runs atop the open-source Apache Tomcat Server. WImpiBLAST supports script creation and job submission features and also provides a robust job management interface for system administrators. It combines script creation and modification features with job monitoring and management through the Torque resource manager on a Linux-based HPC cluster. Use case information highlights the acceleration of annotation analysis achieved by using WImpiBLAST. Here, we describe the WImpiBLAST web interface features and architecture, explain design decisions, describe workflows and provide a detailed analysis.

A Risk Assessment Model for Reduced Aircraft Separation: A Quantitative Method to Evaluate the Safety of Free Flight

NASA Technical Reports Server (NTRS)

Cassell, Rick; Smith, Alex; Connors, Mary; Wojciech, Jack; Rosekind, Mark R. (Technical Monitor)

1996-01-01

As new technologies and procedures are introduced into the National Airspace System, whether they are intended to improve efficiency, capacity, or safety level, the quantification of potential changes in safety levels is of vital concern. Applications of technology can improve safety levels and allow the reduction of separation standards. An excellent example is the Precision Runway Monitor (PRM). By taking advantage of the surveillance and display advances of PRM, airports can run instrument parallel approaches to runways separated by 3400 feet with the same level of safety as parallel approaches to runways separated by 4300 feet using the standard technology. Despite a wealth of information from flight operations and testing programs, there is no readily quantifiable relationship between numerical safety levels and the separation standards that apply to aircraft on final approach. This paper presents a modeling approach to quantify the risk associated with reducing separation on final approach. Reducing aircraft separation, both laterally and longitudinally, has been the goal of several aviation R&D programs over the past several years. Many of these programs have focused on technological solutions to improve navigation accuracy, surveillance accuracy, aircraft situational awareness, controller situational awareness, and other technical and operational factors that are vital to maintaining flight safety. The risk assessment model relates different types of potential aircraft accidents and incidents and their contribution to overall accident risk. The framework links accident risks to a hierarchy of failsafe mechanisms characterized by procedures and interventions. The model will be used to assess the overall level of safety associated with reducing separation standards and the introduction of new technology and procedures, as envisaged under the Free Flight concept. The model framework can be applied to various aircraft scenarios, including parallel and in-trail approaches. This research was performed under contract to NASA and in cooperation with the FAA's Safety Division (ASY).

WImpiBLAST: Web Interface for mpiBLAST to Help Biologists Perform Large-Scale Annotation Using High Performance Computing

PubMed Central

Sharma, Parichit; Mantri, Shrikant S.

2014-01-01

The function of a newly sequenced gene can be discovered by determining its sequence homology with known proteins. BLAST is the most extensively used sequence analysis program for sequence similarity search in large databases of sequences. With the advent of next generation sequencing technologies it has now become possible to study genes and their expression at a genome-wide scale through RNA-seq and metagenome sequencing experiments. Functional annotation of all the genes is done by sequence similarity search against multiple protein databases. This annotation task is computationally very intensive and can take days to obtain complete results. The program mpiBLAST, an open-source parallelization of BLAST that achieves superlinear speedup, can be used to accelerate large-scale annotation by using supercomputers and high performance computing (HPC) clusters. Although many parallel bioinformatics applications using the Message Passing Interface (MPI) are available in the public domain, researchers are reluctant to use them due to lack of expertise in the Linux command line and relevant programming experience. With these limitations, it becomes difficult for biologists to use mpiBLAST for accelerating annotation. No web interface is available in the open-source domain for mpiBLAST. We have developed WImpiBLAST, a user-friendly open-source web interface for parallel BLAST searches. It is implemented in Struts 1.3 using a Java backbone and runs atop the open-source Apache Tomcat Server. WImpiBLAST supports script creation and job submission features and also provides a robust job management interface for system administrators. It combines script creation and modification features with job monitoring and management through the Torque resource manager on a Linux-based HPC cluster. Use case information highlights the acceleration of annotation analysis achieved by using WImpiBLAST. Here, we describe the WImpiBLAST web interface features and architecture, explain design decisions, describe workflows and provide a detailed analysis. PMID:24979410

Simulation framework for intelligent transportation systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ewing, T.; Doss, E.; Hanebutte, U.

1996-10-01

A simulation framework has been developed for a large-scale, comprehensive, scaleable simulation of an Intelligent Transportation System (ITS). The simulator is designed for running on parallel computers and distributed (networked) computer systems, but can run on standalone workstations for smaller simulations. The simulator currently models instrumented smart vehicles with in-vehicle navigation units capable of optimal route planning and Traffic Management Centers (TMC). The TMC has probe vehicle tracking capabilities (display position and attributes of instrumented vehicles), and can provide two-way interaction with traffic to provide advisories and link times. Both the in-vehicle navigation module and the TMC feature detailed graphicalmore » user interfaces to support human-factors studies. Realistic modeling of variations of the posted driving speed are based on human factors studies that take into consideration weather, road conditions, driver personality and behavior, and vehicle type. The prototype has been developed on a distributed system of networked UNIX computers but is designed to run on parallel computers, such as ANL`s IBM SP-2, for large-scale problems. A novel feature of the approach is that vehicles are represented by autonomous computer processes which exchange messages with other processes. The vehicles have a behavior model which governs route selection and driving behavior, and can react to external traffic events much like real vehicles. With this approach, the simulation is scaleable to take advantage of emerging massively parallel processor (MPP) systems.« less

AMITIS: A 3D GPU-Based Hybrid-PIC Model for Space and Plasma Physics

NASA Astrophysics Data System (ADS)

Fatemi, Shahab; Poppe, Andrew R.; Delory, Gregory T.; Farrell, William M.

2017-05-01

We have developed, for the first time, an advanced modeling infrastructure in space simulations (AMITIS) with an embedded three-dimensional self-consistent grid-based hybrid model of plasma (kinetic ions and fluid electrons) that runs entirely on graphics processing units (GPUs). The model uses NVIDIA GPUs and their associated parallel computing platform, CUDA, developed for general purpose processing on GPUs. The model uses a single CPU-GPU pair, where the CPU transfers data between the system and GPU memory, executes CUDA kernels, and writes simulation outputs on the disk. All computations, including moving particles, calculating macroscopic properties of particles on a grid, and solving hybrid model equations are processed on a single GPU. We explain various computing kernels within AMITIS and compare their performance with an already existing well-tested hybrid model of plasma that runs in parallel using multi-CPU platforms. We show that AMITIS runs ∼10 times faster than the parallel CPU-based hybrid model. We also introduce an implicit solver for computation of Faraday’s Equation, resulting in an explicit-implicit scheme for the hybrid model equation. We show that the proposed scheme is stable and accurate. We examine the AMITIS energy conservation and show that the energy is conserved with an error < 0.2% after 500,000 timesteps, even when a very low number of particles per cell is used.

An interactive parallel programming environment applied in atmospheric science

NASA Technical Reports Server (NTRS)

vonLaszewski, G.

1996-01-01

This article introduces an interactive parallel programming environment (IPPE) that simplifies the generation and execution of parallel programs. One of the tasks of the environment is to generate message-passing parallel programs for homogeneous and heterogeneous computing platforms. The parallel programs are represented by using visual objects. This is accomplished with the help of a graphical programming editor that is implemented in Java and enables portability to a wide variety of computer platforms. In contrast to other graphical programming systems, reusable parts of the programs can be stored in a program library to support rapid prototyping. In addition, runtime performance data on different computing platforms is collected in a database. A selection process determines dynamically the software and the hardware platform to be used to solve the problem in minimal wall-clock time. The environment is currently being tested on a Grand Challenge problem, the NASA four-dimensional data assimilation system.

Optimizing agent-based transmission models for infectious diseases.

PubMed

Willem, Lander; Stijven, Sean; Tijskens, Engelbert; Beutels, Philippe; Hens, Niel; Broeckhove, Jan

2015-06-02

Infectious disease modeling and computational power have evolved such that large-scale agent-based models (ABMs) have become feasible. However, the increasing hardware complexity requires adapted software designs to achieve the full potential of current high-performance workstations. We have found large performance differences with a discrete-time ABM for close-contact disease transmission due to data locality. Sorting the population according to the social contact clusters reduced simulation time by a factor of two. Data locality and model performance can also be improved by storing person attributes separately instead of using person objects. Next, decreasing the number of operations by sorting people by health status before processing disease transmission has also a large impact on model performance. Depending of the clinical attack rate, target population and computer hardware, the introduction of the sort phase decreased the run time from 26% up to more than 70%. We have investigated the application of parallel programming techniques and found that the speedup is significant but it drops quickly with the number of cores. We observed that the effect of scheduling and workload chunk size is model specific and can make a large difference. Investment in performance optimization of ABM simulator code can lead to significant run time reductions. The key steps are straightforward: the data structure for the population and sorting people on health status before effecting disease propagation. We believe these conclusions to be valid for a wide range of infectious disease ABMs. We recommend that future studies evaluate the impact of data management, algorithmic procedures and parallelization on model performance.

Support for Debugging Automatically Parallelized Programs

NASA Technical Reports Server (NTRS)

Hood, Robert; Jost, Gabriele; Biegel, Bryan (Technical Monitor)

2001-01-01

This viewgraph presentation provides information on the technical aspects of debugging computer code that has been automatically converted for use in a parallel computing system. Shared memory parallelization and distributed memory parallelization entail separate and distinct challenges for a debugging program. A prototype system has been developed which integrates various tools for the debugging of automatically parallelized programs including the CAPTools Database which provides variable definition information across subroutines as well as array distribution information.

Parallel tiled Nussinov RNA folding loop nest generated using both dependence graph transitive closure and loop skewing.

PubMed

Palkowski, Marek; Bielecki, Wlodzimierz

2017-06-02

RNA secondary structure prediction is a compute intensive task that lies at the core of several search algorithms in bioinformatics. Fortunately, the RNA folding approaches, such as the Nussinov base pair maximization, involve mathematical operations over affine control loops whose iteration space can be represented by the polyhedral model. Polyhedral compilation techniques have proven to be a powerful tool for optimization of dense array codes. However, classical affine loop nest transformations used with these techniques do not optimize effectively codes of dynamic programming of RNA structure predictions. The purpose of this paper is to present a novel approach allowing for generation of a parallel tiled Nussinov RNA loop nest exposing significantly higher performance than that of known related code. This effect is achieved due to improving code locality and calculation parallelization. In order to improve code locality, we apply our previously published technique of automatic loop nest tiling to all the three loops of the Nussinov loop nest. This approach first forms original rectangular 3D tiles and then corrects them to establish their validity by means of applying the transitive closure of a dependence graph. To produce parallel code, we apply the loop skewing technique to a tiled Nussinov loop nest. The technique is implemented as a part of the publicly available polyhedral source-to-source TRACO compiler. Generated code was run on modern Intel multi-core processors and coprocessors. We present the speed-up factor of generated Nussinov RNA parallel code and demonstrate that it is considerably faster than related codes in which only the two outer loops of the Nussinov loop nest are tiled.

An object-oriented, coprocessor-accelerated model for ice sheet simulations

NASA Astrophysics Data System (ADS)

Seddik, H.; Greve, R.

2013-12-01

Recently, numerous models capable of modeling the thermo-dynamics of ice sheets have been developed within the ice sheet modeling community. Their capabilities have been characterized by a wide range of features with different numerical methods (finite difference or finite element), different implementations of the ice flow mechanics (shallow-ice, higher-order, full Stokes) and different treatments for the basal and coastal areas (basal hydrology, basal sliding, ice shelves). Shallow-ice models (SICOPOLIS, IcIES, PISM, etc) have been widely used for modeling whole ice sheets (Greenland and Antarctica) due to the relatively low computational cost of the shallow-ice approximation but higher order (ISSM, AIF) and full Stokes (Elmer/Ice) models have been recently used to model the Greenland ice sheet. The advance in processor speed and the decrease in cost for accessing large amount of memory and storage have undoubtedly been the driving force in the commoditization of models with higher capabilities, and the popularity of Elmer/Ice (http://elmerice.elmerfem.com) with an active user base is a notable representation of this trend. Elmer/Ice is a full Stokes model built on top of the multi-physics package Elmer (http://www.csc.fi/english/pages/elmer) which provides the full machinery for the complex finite element procedure and is fully parallel (mesh partitioning with OpenMPI communication). Elmer is mainly written in Fortran 90 and targets essentially traditional processors as the code base was not initially written to run on modern coprocessors (yet adding support for the recently introduced x86 based coprocessors is possible). Furthermore, a truly modular and object-oriented implementation is required for quick adaptation to fast evolving capabilities in hardware (Fortran 2003 provides an object-oriented programming model while not being clean and requiring a tricky refactoring of Elmer code). In this work, the object-oriented, coprocessor-accelerated finite element code Sainou is introduced. Sainou is an Elmer fork which is reimplemented in Objective C and used for experimenting with ice sheet models running on coprocessors, essentially GPU devices. GPUs are highly parallel processors that provide opportunities for fine-grained parallelization of the full Stokes problem using the standard OpenCL language (http://www.khronos.org/opencl/) to access the device. Sainou is built upon a collection of Objective C base classes that service a modular kernel (itself a base class) which provides the core methods to solve the finite element problem. An early implementation of Sainou will be presented with emphasis on the object architecture and the strategies of parallelizations. The computation of a simple heat conduction problem is used to test the implementation which also provides experimental support for running the global matrix assembly on GPU.

Parallel-In-Time For Moving Meshes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Falgout, R. D.; Manteuffel, T. A.; Southworth, B.

2016-02-04

With steadily growing computational resources available, scientists must develop e ective ways to utilize the increased resources. High performance, highly parallel software has be- come a standard. However until recent years parallelism has focused primarily on the spatial domain. When solving a space-time partial di erential equation (PDE), this leads to a sequential bottleneck in the temporal dimension, particularly when taking a large number of time steps. The XBraid parallel-in-time library was developed as a practical way to add temporal parallelism to existing se- quential codes with only minor modi cations. In this work, a rezoning-type moving mesh is appliedmore » to a di usion problem and formulated in a parallel-in-time framework. Tests and scaling studies are run using XBraid and demonstrate excellent results for the simple model problem considered herein.« less

Research in Parallel Algorithms and Software for Computational Aerosciences

NASA Technical Reports Server (NTRS)

Domel, Neal D.

1996-01-01

Phase I is complete for the development of a Computational Fluid Dynamics parallel code with automatic grid generation and adaptation for the Euler analysis of flow over complex geometries. SPLITFLOW, an unstructured Cartesian grid code developed at Lockheed Martin Tactical Aircraft Systems, has been modified for a distributed memory/massively parallel computing environment. The parallel code is operational on an SGI network, Cray J90 and C90 vector machines, SGI Power Challenge, and Cray T3D and IBM SP2 massively parallel machines. Parallel Virtual Machine (PVM) is the message passing protocol for portability to various architectures. A domain decomposition technique was developed which enforces dynamic load balancing to improve solution speed and memory requirements. A host/node algorithm distributes the tasks. The solver parallelizes very well, and scales with the number of processors. Partially parallelized and non-parallelized tasks consume most of the wall clock time in a very fine grain environment. Timing comparisons on a Cray C90 demonstrate that Parallel SPLITFLOW runs 2.4 times faster on 8 processors than its non-parallel counterpart autotasked over 8 processors.

Research in Parallel Algorithms and Software for Computational Aerosciences

NASA Technical Reports Server (NTRS)

Domel, Neal D.

1996-01-01

Phase 1 is complete for the development of a computational fluid dynamics CFD) parallel code with automatic grid generation and adaptation for the Euler analysis of flow over complex geometries. SPLITFLOW, an unstructured Cartesian grid code developed at Lockheed Martin Tactical Aircraft Systems, has been modified for a distributed memory/massively parallel computing environment. The parallel code is operational on an SGI network, Cray J90 and C90 vector machines, SGI Power Challenge, and Cray T3D and IBM SP2 massively parallel machines. Parallel Virtual Machine (PVM) is the message passing protocol for portability to various architectures. A domain decomposition technique was developed which enforces dynamic load balancing to improve solution speed and memory requirements. A host/node algorithm distributes the tasks. The solver parallelizes very well, and scales with the number of processors. Partially parallelized and non-parallelized tasks consume most of the wall clock time in a very fine grain environment. Timing comparisons on a Cray C90 demonstrate that Parallel SPLITFLOW runs 2.4 times faster on 8 processors than its non-parallel counterpart autotasked over 8 processors.

Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.

PubMed Central

Malacarne, D; Pesenti, R; Paolucci, M; Parodi, S

1993-01-01

For a database of 826 chemicals tested for carcinogenicity, we fragmented the structural formula of the chemicals into all possible contiguous-atom fragments with size between two and eight (nonhydrogen) atoms. The fragmentation was obtained using a new software program based on graph theory. We used 80% of the chemicals as a training set and 20% as a test set. The two sets were obtained by random sorting. From the training sets, an average (8 computer runs with independently sorted chemicals) of 315 different fragments were significantly (p < 0.125) associated with carcinogenicity or lack thereof. Even using this relatively low level of statistical significance, 23% of the molecules of the test sets lacked significant fragments. For 77% of the molecules of the test sets, we used the presence of significant fragments to predict carcinogenicity. The average level of accuracy of the predictions in the test sets was 67.5%. Chemicals containing only positive fragments were predicted with an accuracy of 78.7%. The level of accuracy was around 60% for chemicals characterized by contradictory fragments or only negative fragments. In a parallel manner, we performed eight paired runs in which carcinogenicity was attributed randomly to the molecules of the training sets. The fragments generated by these pseudo-training sets were devoid of any predictivity in the corresponding test sets. Using an independent software program, we confirmed (for the complex biological endpoint of carcinogenicity) the validity of a structure-activity relationship approach of the type proposed by Klopman and Rosenkranz with their CASE program. Images Figure 1. Figure 2. Figure 3. Figure 4. Figure 5. Figure 6. PMID:8275991

Considerations for initiating and progressing running programs in obese individuals.

PubMed

Vincent, Heather K; Vincent, Kevin R

2013-06-01

Running has rapidly increased in popularity and elicits numerous health benefits, including weight loss. At present, no practical guidelines are available for obese persons who wish to start a running program. This article is a narrative review of the emerging evidence of the musculoskeletal factors to consider in obese patients who wish to initiate a running program and increase its intensity. Main program goals should include gradual weight loss, avoidance of injury, and enjoyment of the exercise. Pre-emptive strengthening exercises can improve the strength of the foot and ankle, hip abductor, quadriceps, and trunk to help support the joints bearing the loads before starting a running program. Depending on the presence of comorbid joint pain, nonimpact exercise or walking (on a flat surface, on an incline, and at high intensity) can be used to initiate the program. For progression to running, intensity or mileage increases should be slow and consistent to prevent musculoskeletal injury. A stepwise transition to running at a rate not exceeding 5%-10% of weekly mileage or duration is reasonable for this population. Intermittent walk-jog programs are also attractive for persons who are not able to sustain running for a long period. Musculoskeletal pain should neither carry over to the next day nor be increased the day after exercising. Rest days in between running sessions may help prevent overuse injury. Patients who have undergone bariatric surgery and are now lean can also run, but special foci such as hydration and energy replacement must be considered. In summary, obese persons can run for exercise, provided they follow conservative transitions and progression, schedule rest days, and heed onset of pain symptoms. Copyright © 2013 American Academy of Physical Medicine and Rehabilitation. Published by Elsevier Inc. All rights reserved.

XMOS XC-2 Development Board for Mechanical Control and Data Collection

NASA Technical Reports Server (NTRS)

Jarnot, Robert F.; Bowden, William J.

2011-01-01

The scanning microwave limb sounder (SMLS) will use technological improvements in low-noise mixers to provide precise data on the Earth s atmospheric composition with high spatial resolution. This project focuses on the design and implementation of a realtime control system needed for airborne engineering tests of the SMLS. The system must coordinate the actuation of optical components using four motors with encoder readback, while collecting synchronized telemetric data from a GPS receiver and 3-axis gyrometric system. A graphical user interface for testing the control system was also designed using Python. Although the system could have been implemented with an FPGA(fieldprogrammable gate array)-based setup, a processor development kit manufactured by XMOS was chosen. The XMOS architecture allows parallel execution of multiple tasks on separate threads, making it ideal for this application. It is easily programmed using XC (a subset of C). The necessary communication interfaces were implemented in software, including Ethernet, with significant cost and time reduction compared to an FPGA-based approach. A simple approach to control the chopper, calibration mirror, and gimbal for the airborne SMLS was needed. The XMOS board allows for multiple threads and real-time data acquisition. The XC-2 development kit is an attractive choice for synchronized, real-time, event-driven applications. The XMOS is based on the transputer microprocessor architecture developed for parallel computing, which is being revamped in this new platform. The XMOS device has multiple cores capable of running parallel applications on separate threads. The threads communicate with each other via user-defined channels capable of transmitting data within the device. XMOS provides a C-based development environment using XC, which eliminates the need for custom tool kits associated with FPGA programming. The XC-2 has four cores and necessary hardware for Ethernet I/O.

Scaling Irregular Applications through Data Aggregation and Software Multithreading

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morari, Alessandro; Tumeo, Antonino; Chavarría-Miranda, Daniel

Bioinformatics, data analytics, semantic databases, knowledge discovery are emerging high performance application areas that exploit dynamic, linked data structures such as graphs, unbalanced trees or unstructured grids. These data structures usually are very large, requiring significantly more memory than available on single shared memory systems. Additionally, these data structures are difficult to partition on distributed memory systems. They also present poor spatial and temporal locality, thus generating unpredictable memory and network accesses. The Partitioned Global Address Space (PGAS) programming model seems suitable for these applications, because it allows using a shared memory abstraction across distributed-memory clusters. However, current PGAS languagesmore » and libraries are built to target regular remote data accesses and block transfers. Furthermore, they usually rely on the Single Program Multiple Data (SPMD) parallel control model, which is not well suited to the fine grained, dynamic and unbalanced parallelism of irregular applications. In this paper we present {\\bf GMT} (Global Memory and Threading library), a custom runtime library that enables efficient execution of irregular applications on commodity clusters. GMT integrates a PGAS data substrate with simple fork/join parallelism and provides automatic load balancing on a per node basis. It implements multi-level aggregation and lightweight multithreading to maximize memory and network bandwidth with fine-grained data accesses and tolerate long data access latencies. A key innovation in the GMT runtime is its thread specialization (workers, helpers and communication threads) that realize the overall functionality. We compare our approach with other PGAS models, such as UPC running using GASNet, and hand-optimized MPI code on a set of typical large-scale irregular applications, demonstrating speedups of an order of magnitude.« less

Divide and Conquer (DC) BLAST: fast and easy BLAST execution within HPC environments

DOE PAGES

Yim, Won Cheol; Cushman, John C.

2017-07-22

Bioinformatics is currently faced with very large-scale data sets that lead to computational jobs, especially sequence similarity searches, that can take absurdly long times to run. For example, the National Center for Biotechnology Information (NCBI) Basic Local Alignment Search Tool (BLAST and BLAST+) suite, which is by far the most widely used tool for rapid similarity searching among nucleic acid or amino acid sequences, is highly central processing unit (CPU) intensive. While the BLAST suite of programs perform searches very rapidly, they have the potential to be accelerated. In recent years, distributed computing environments have become more widely accessible andmore » used due to the increasing availability of high-performance computing (HPC) systems. Therefore, simple solutions for data parallelization are needed to expedite BLAST and other sequence analysis tools. However, existing software for parallel sequence similarity searches often requires extensive computational experience and skill on the part of the user. In order to accelerate BLAST and other sequence analysis tools, Divide and Conquer BLAST (DCBLAST) was developed to perform NCBI BLAST searches within a cluster, grid, or HPC environment by using a query sequence distribution approach. Scaling from one (1) to 256 CPU cores resulted in significant improvements in processing speed. Thus, DCBLAST dramatically accelerates the execution of BLAST searches using a simple, accessible, robust, and parallel approach. DCBLAST works across multiple nodes automatically and it overcomes the speed limitation of single-node BLAST programs. DCBLAST can be used on any HPC system, can take advantage of hundreds of nodes, and has no output limitations. Thus, this freely available tool simplifies distributed computation pipelines to facilitate the rapid discovery of sequence similarities between very large data sets.« less

Generic accelerated sequence alignment in SeqAn using vectorization and multi-threading.

PubMed

Rahn, René; Budach, Stefan; Costanza, Pascal; Ehrhardt, Marcel; Hancox, Jonny; Reinert, Knut

2018-05-03

Pairwise sequence alignment is undoubtedly a central tool in many bioinformatics analyses. In this paper, we present a generically accelerated module for pairwise sequence alignments applicable for a broad range of applications. In our module, we unified the standard dynamic programming kernel used for pairwise sequence alignments and extended it with a generalized inter-sequence vectorization layout, such that many alignments can be computed simultaneously by exploiting SIMD (Single Instruction Multiple Data) instructions of modern processors. We then extended the module by adding two layers of thread-level parallelization, where we a) distribute many independent alignments on multiple threads and b) inherently parallelize a single alignment computation using a work stealing approach producing a dynamic wavefront progressing along the minor diagonal. We evaluated our alignment vectorization and parallelization on different processors, including the newest Intel® Xeon® (Skylake) and Intel® Xeon Phi™ (KNL) processors, and use cases. The instruction set AVX512-BW (Byte and Word), available on Skylake processors, can genuinely improve the performance of vectorized alignments. We could run single alignments 1600 times faster on the Xeon Phi™ and 1400 times faster on the Xeon® than executing them with our previous sequential alignment module. The module is programmed in C++ using the SeqAn (Reinert et al., 2017) library and distributed with version 2.4. under the BSD license. We support SSE4, AVX2, AVX512 instructions and included UME::SIMD, a SIMD-instruction wrapper library, to extend our module for further instruction sets. We thoroughly test all alignment components with all major C++ compilers on various platforms. rene.rahn@fu-berlin.de.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hornung, Richard D.; Hones, Holger E.

The RAJA Performance Suite is designed to evaluate performance of the RAJA performance portability library on a wide variety of important high performance computing (HPC) algorithmic lulmels. These kernels assess compiler optimizations and various parallel programming model backends accessible through RAJA, such as OpenMP, CUDA, etc. The Initial version of the suite contains 25 computational kernels, each of which appears in 6 variants: Baseline SequcntiaJ, RAJA SequentiaJ, Baseline OpenMP, RAJA OpenMP, Baseline CUDA, RAJA CUDA. All variants of each kernel perform essentially the same mathematical operations and the loop body code for each kernel is identical across all variants. Theremore » are a few kernels, such as those that contain reduction operations, that require CUDA-specific coding for their CUDA variants. ActuaJ computer instructions executed and how they run in parallel differs depending on the parallel programming model backend used and which optimizations are perfonned by the compiler used to build the Perfonnance Suite executable. The Suite will be used primarily by RAJA developers to perform regular assessments of RAJA performance across a range of hardware platforms and compilers as RAJA features are being developed. It will also be used by LLNL hardware and software vendor panners for new defining requirements for future computing platform procurements and acceptance testing. In particular, the RAJA Performance Suite will be used for compiler acceptance testing of the upcoming CORAUSierra machine {initial LLNL delivery expected in late-2017/early 2018) and the CORAL-2 procurement. The Suite will aJso be used to generate concise source code reproducers of compiler and runtime issues we uncover so that we may provide them to relevant vendors to be fixed.« less

Divide and Conquer (DC) BLAST: fast and easy BLAST execution within HPC environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yim, Won Cheol; Cushman, John C.

Bioinformatics is currently faced with very large-scale data sets that lead to computational jobs, especially sequence similarity searches, that can take absurdly long times to run. For example, the National Center for Biotechnology Information (NCBI) Basic Local Alignment Search Tool (BLAST and BLAST+) suite, which is by far the most widely used tool for rapid similarity searching among nucleic acid or amino acid sequences, is highly central processing unit (CPU) intensive. While the BLAST suite of programs perform searches very rapidly, they have the potential to be accelerated. In recent years, distributed computing environments have become more widely accessible andmore » used due to the increasing availability of high-performance computing (HPC) systems. Therefore, simple solutions for data parallelization are needed to expedite BLAST and other sequence analysis tools. However, existing software for parallel sequence similarity searches often requires extensive computational experience and skill on the part of the user. In order to accelerate BLAST and other sequence analysis tools, Divide and Conquer BLAST (DCBLAST) was developed to perform NCBI BLAST searches within a cluster, grid, or HPC environment by using a query sequence distribution approach. Scaling from one (1) to 256 CPU cores resulted in significant improvements in processing speed. Thus, DCBLAST dramatically accelerates the execution of BLAST searches using a simple, accessible, robust, and parallel approach. DCBLAST works across multiple nodes automatically and it overcomes the speed limitation of single-node BLAST programs. DCBLAST can be used on any HPC system, can take advantage of hundreds of nodes, and has no output limitations. Thus, this freely available tool simplifies distributed computation pipelines to facilitate the rapid discovery of sequence similarities between very large data sets.« less

Epithelial innervation of human cornea: a three-dimensional study using confocal laser scanning fluorescence microscopy.

PubMed

Guthoff, Rudolf F; Wienss, Holger; Hahnel, Christian; Wree, Andreas

2005-07-01

Evaluation of a new method to visualize distribution and morphology of human corneal nerves (Adelta- and C-fibers) by means of fluorescence staining, confocal laser scanning microscopy, and 3-dimensional (3D) reconstruction. Trephinates of corneas with a diagnosis of Fuchs corneal dystrophy were sliced into layers of 200 microm thickness using a Draeger microkeratome (Storz, Germany). The anterior lamella was stained with the Life/Dead-Kit (Molecular Probes Inc.), examined by the confocal laser scanning microscope "Odyssey XL," step size between 0.5 and 1 microm, and optical sections were digitally 3D-reconstructed. Immediate staining of explanted corneas by the Life/Dead-Kit gave a complete picture of the nerves in the central human cornea. Thin nerves running parallel to the Bowman layer in the subepithelial plexus perforate the Bowman layer orthogonally through tube-like structures. Passing the Bowman layer, Adelta- and C-fibers can be clearly distinguished by fiber diameter, and, while running in the basal epithelial plexus, by their spatial arrangement. Adelta-fibers run straight and parallel to the Bowman layer underneath the basal cell layer. C-fibers, after a short run parallel to the Bowman layer, send off multiple branches penetrating epithelial cell layers orthogonally, ending blindly in invaginations of the superficial cells. In contrast to C-fibers, Adelta-fibers show characteristic bulbous formations when kinking into the basal epithelial plexus. Ex-vivo fluorescence staining of the cornea and 3D reconstructions of confocal scans provide a fast and easily reproducible tool to visualize nerves of the anterior living cornea at high resolution. This may help to clarify gross variations of nerve fiber patterns under various clinical and experimental conditions.

The Automatic Parallelisation of Scientific Application Codes Using a Computer Aided Parallelisation Toolkit

NASA Technical Reports Server (NTRS)

Ierotheou, C.; Johnson, S.; Leggett, P.; Cross, M.; Evans, E.; Jin, Hao-Qiang; Frumkin, M.; Yan, J.; Biegel, Bryan (Technical Monitor)

2001-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. Historically, the lack of a programming standard for using directives and the rather limited performance due to scalability have affected the take-up of this programming model approach. Significant progress has been made in hardware and software technologies, as a result the performance of parallel programs with compiler directives has also made improvements. The introduction of an industrial standard for shared-memory programming with directives, OpenMP, has also addressed the issue of portability. In this study, we have extended the computer aided parallelization toolkit (developed at the University of Greenwich), to automatically generate OpenMP based parallel programs with nominal user assistance. We outline the way in which loop types are categorized and how efficient OpenMP directives can be defined and placed using the in-depth interprocedural analysis that is carried out by the toolkit. We also discuss the application of the toolkit on the NAS Parallel Benchmarks and a number of real-world application codes. This work not only demonstrates the great potential of using the toolkit to quickly parallelize serial programs but also the good performance achievable on up to 300 processors for hybrid message passing and directive-based parallelizations.

Language Classification using N-grams Accelerated by FPGA-based Bloom Filters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacob, A; Gokhale, M

N-Gram (n-character sequences in text documents) counting is a well-established technique used in classifying the language of text in a document. In this paper, n-gram processing is accelerated through the use of reconfigurable hardware on the XtremeData XD1000 system. Our design employs parallelism at multiple levels, with parallel Bloom Filters accessing on-chip RAM, parallel language classifiers, and parallel document processing. In contrast to another hardware implementation (HAIL algorithm) that uses off-chip SRAM for lookup, our highly scalable implementation uses only on-chip memory blocks. Our implementation of end-to-end language classification runs at 85x comparable software and 1.45x the competing hardware design.

Clinical and Morphological Changes Following 2 Rehabilitation Programs for Acute Hamstring Strain Injuries: A Randomized Clinical Trial

PubMed Central

SILDER, AMY; SHERRY, MARC A.; SANFILIPPO, JENNIFER; TUITE, MICHAEL J.; HETZEL, SCOTT J.; HEIDERSCHEIT, BRYAN C.

2013-01-01

STUDY DESIGN Randomized, double-blind, parallel-group clinical trial. OBJECTIVES To assess differences between a progressive agility and trunk stabilization rehabilitation program and a progressive running and eccentric strengthening rehabilitation program in recovery characteristics following an acute hamstring injury, as measured via physical examination and magnetic resonance imaging (MRI). BACKGROUND Determining the type of rehabilitation program that most effectively promotes muscle and functional recovery is essential to minimize reinjury risk and to optimize athlete performance. METHODS Individuals who sustained a recent hamstring strain injury were randomly assigned to 1 of 2 rehabilitation programs: (1) progressive agility and trunk stabilization or (2) progressive running and eccentric strengthening. MRI and physical examinations were conducted before and after completion of rehabilitation. RESULTS Thirty-one subjects were enrolled, 29 began rehabilitation, and 25 completed rehabilitation. There were few differences in clinical or morphological outcome measures between rehabilitation groups across time, and reinjury rates were low for both rehabilitation groups after return to sport (4 of 29 subjects had reinjuries). Greater craniocaudal length of injury, as measured on MRI before the start of rehabilitation, was positively correlated with longer return-to-sport time. At the time of return to sport, although all subjects showed a near-complete resolution of pain and return of muscle strength, no subject showed complete resolution of injury as assessed on MRI. CONCLUSION The 2 rehabilitation programs employed in this study yielded similar results with respect to hamstring muscle recovery and function at the time of return to sport. Evidence of continuing muscular healing is present after completion of rehabilitation, despite the appearance of normal physical strength and function on clinical examination. LEVEL OF EVIDENCE Therapy, level 1b–. J Orthop Sports Phys Ther 2013;43(5):284-299. Epub 13 March 2013. doi:10.2519/jospt.2013.4452 PMID:23485730

Another Program For Generating Interactive Graphics

NASA Technical Reports Server (NTRS)

Costenbader, Jay; Moleski, Walt; Szczur, Martha; Howell, David; Engelberg, Norm; Li, Tin P.; Misra, Dharitri; Miller, Philip; Neve, Leif; Wolf, Karl;

Using OpenMP vs. Threading Building Blocks for Medical Imaging on Multi-cores

NASA Astrophysics Data System (ADS)

Kegel, Philipp; Schellmann, Maraike; Gorlatch, Sergei

We compare two parallel programming approaches for multi-core systems: the well-known OpenMP and the recently introduced Threading Building Blocks (TBB) library by Intel®. The comparison is made using the parallelization of a real-world numerical algorithm for medical imaging. We develop several parallel implementations, and compare them w.r.t. programming effort, programming style and abstraction, and runtime performance. We show that TBB requires a considerable program re-design, whereas with OpenMP simple compiler directives are sufficient. While TBB appears to be less appropriate for parallelizing existing implementations, it fosters a good programming style and higher abstraction level for newly developed parallel programs. Our experimental measurements on a dual quad-core system demonstrate that OpenMP slightly outperforms TBB in our implementation.

A Parallel Saturation Algorithm on Shared Memory Architectures

NASA Technical Reports Server (NTRS)

Ezekiel, Jonathan; Siminiceanu

2007-01-01

Symbolic state-space generators are notoriously hard to parallelize. However, the Saturation algorithm implemented in the SMART verification tool differs from other sequential symbolic state-space generators in that it exploits the locality of ring events in asynchronous system models. This paper explores whether event locality can be utilized to efficiently parallelize Saturation on shared-memory architectures. Conceptually, we propose to parallelize the ring of events within a decision diagram node, which is technically realized via a thread pool. We discuss the challenges involved in our parallel design and conduct experimental studies on its prototypical implementation. On a dual-processor dual core PC, our studies show speed-ups for several example models, e.g., of up to 50% for a Kanban model, when compared to running our algorithm only on a single core.

Analysis of WakeVAS Benefits Using ACES Build 3.2.1

NASA Technical Reports Server (NTRS)

Smith, Jeremy C.

2005-01-01

The FAA and NASA are currently engaged in a Wake Turbulence Research Program to revise wake turbulence separation standards, procedures, and criteria to increase airport capacity while maintaining or increasing safety. The research program is divided into three phases: Phase I near term procedural enhancements; Phase II wind dependent Wake Vortex Advisory System (WakeVAS) Concepts of Operations (ConOps); and Phase III farther term ConOps based on wake prediction and sensing. This report contains an analysis that evaluates the benefits of a closely spaced parallel runway (CSPR) Phase I ConOps, a single runway and CSPR Phase II ConOps and a single runway Phase III ConOps. A series of simulation runs were performed using the Airspace Concepts Evaluation System (ACES) Build 3.21 air traffic simulator to provide an initial assessment of the reduction in delay and cost savings obtained by the use of a WakeVAS at selected U.S. airports. The ACES simulator is being developed by NASA Ames Research Center as part of the Virtual Airspace Modelling and Simulation (VAMS) program.

Serving Community College Students: Student Preparation, Development and Growth through the REU Experience

NASA Astrophysics Data System (ADS)

Kim, C. S.; Osborn, J.; Smith, M.

2014-12-01

Effectively recruiting and engaging community college students in STEM research experiences is an increasingly important goal of the NSF but has not historically been the primary focus of most NSF-REU Site programs. The Summer Undergraduate Research Fellowship in Earth and Environmental Sciences (SURFEES) program at Chapman University, a primarily undergraduate institution in Southern California, is the site of the first NSF-REU program in the NSF's Division of Earth Sciences that selects participants exclusively from local partnering community colleges. Building on and now running parallel with a successful internally-funded summer research program already in place and available only to Chapman undergraduates, the SURFEES program incorporates specific mentor and participant pre-experience training, pre-, mid-, and post-assessment instruments, and programming targeted to the earth and environmental sciences as well as to community college students. Perhaps most importantly, the application, selection and pairing of student participants with faculty mentors was conducted with specific goals of identifying those applicants with the greatest potential for a transformative experience while also meeting self-defined targets of under-represented minority, female, and low-income participants. Initial assessment results of the first participant cohort from summer 2014 and lessons learned for creating/adapting an NSF-REU site to involve community college students will be discussed.

Sierra Structural Dynamics User's Notes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reese, Garth M.

2015-10-19

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a users guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

Sierra/SD User's Notes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Munday, Lynn Brendon; Day, David M.; Bunting, Gregory

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a users guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

Advanced Numerical Techniques of Performance Evaluation. Volume 1

DTIC Science & Technology

1990-06-01

system scheduling3thread. The scheduling thread then runs any other ready thread that can be found. A thread can only sleep or switch out on itself...Polychronopoulos and D.J. Kuck. Guided Self- Scheduling : A Practical Scheduling Scheme for Parallel Supercomputers. IEEE Transactions on Computers C...Kuck 1987] C.D. Polychronopoulos and D.J. Kuck. Guided Self- Scheduling : A Practical Scheduling Scheme for Parallel Supercomputers. IEEE Trans. on Comp

The BLAZE language: A parallel language for scientific programming

NASA Technical Reports Server (NTRS)

Mehrotra, P.; Vanrosendale, J.

1985-01-01

A Pascal-like scientific programming language, Blaze, is described. Blaze contains array arithmetic, forall loops, and APL-style accumulation operators, which allow natural expression of fine grained parallelism. It also employs an applicative or functional procedure invocation mechanism, which makes it easy for compilers to extract coarse grained parallelism using machine specific program restructuring. Thus Blaze should allow one to achieve highly parallel execution on multiprocessor architectures, while still providing the user with onceptually sequential control flow. A central goal in the design of Blaze is portability across a broad range of parallel architectures. The multiple levels of parallelism present in Blaze code, in principle, allow a compiler to extract the types of parallelism appropriate for the given architecture while neglecting the remainder. The features of Blaze are described and shows how this language would be used in typical scientific programming.

Line-by-line spectroscopic simulations on graphics processing units

NASA Astrophysics Data System (ADS)

Collange, Sylvain; Daumas, Marc; Defour, David

2008-01-01

We report here on software that performs line-by-line spectroscopic simulations on gases. Elaborate models (such as narrow band and correlated-K) are accurate and efficient for bands where various components are not simultaneously and significantly active. Line-by-line is probably the most accurate model in the infrared for blends of gases that contain high proportions of H 2O and CO 2 as this was the case for our prototype simulation. Our implementation on graphics processing units sustains a speedup close to 330 on computation-intensive tasks and 12 on memory intensive tasks compared to implementations on one core of high-end processors. This speedup is due to data parallelism, efficient memory access for specific patterns and some dedicated hardware operators only available in graphics processing units. It is obtained leaving most of processor resources available and it would scale linearly with the number of graphics processing units in parallel machines. Line-by-line simulation coupled with simulation of fluid dynamics was long believed to be economically intractable but our work shows that it could be done with some affordable additional resources compared to what is necessary to perform simulations on fluid dynamics alone. Program summaryProgram title: GPU4RE Catalogue identifier: ADZY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 62 776 No. of bytes in distributed program, including test data, etc.: 1 513 247 Distribution format: tar.gz Programming language: C++ Computer: x86 PC Operating system: Linux, Microsoft Windows. Compilation requires either gcc/g++ under Linux or Visual C++ 2003/2005 and Cygwin under Windows. It has been tested using gcc 4.1.2 under Ubuntu Linux 7.04 and using Visual C++ 2005 with Cygwin 1.5.24 under Windows XP. RAM: 1 gigabyte Classification: 21.2 External routines: OpenGL ( http://www.opengl.org) Nature of problem: Simulating radiative transfer on high-temperature high-pressure gases. Solution method: Line-by-line Monte-Carlo ray-tracing. Unusual features: Parallel computations are moved to the GPU. Additional comments: nVidia GeForce 7000 or ATI Radeon X1000 series graphics processing unit is required. Running time: A few minutes.

Numerical evaluation of multi-loop integrals for arbitrary kinematics with SecDec 2.0

NASA Astrophysics Data System (ADS)

Borowka, Sophia; Carter, Jonathon; Heinrich, Gudrun

2013-02-01

We present the program SecDec 2.0, which contains various new features. First, it allows the numerical evaluation of multi-loop integrals with no restriction on the kinematics. Dimensionally regulated ultraviolet and infrared singularities are isolated via sector decomposition, while threshold singularities are handled by a deformation of the integration contour in the complex plane. As an application, we present numerical results for various massive two-loop four-point diagrams. SecDec 2.0 also contains new useful features for the calculation of more general parameter integrals, related for example to phase space integrals. Program summaryProgram title: SecDec 2.0 Catalogue identifier: AEIR_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIR_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 156829 No. of bytes in distributed program, including test data, etc.: 2137907 Distribution format: tar.gz Programming language: Wolfram Mathematica, Perl, Fortran/C++. Computer: From a single PC to a cluster, depending on the problem. Operating system: Unix, Linux. RAM: Depending on the complexity of the problem Classification: 4.4, 5, 11.1. Catalogue identifier of previous version: AEIR_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182(2011)1566 Does the new version supersede the previous version?: Yes Nature of problem: Extraction of ultraviolet and infrared singularities from parametric integrals appearing in higher order perturbative calculations in gauge theories. Numerical integration in the presence of integrable singularities (e.g., kinematic thresholds). Solution method: Algebraic extraction of singularities in dimensional regularization using iterated sector decomposition. This leads to a Laurent series in the dimensional regularization parameter ɛ, where the coefficients are finite integrals over the unit hypercube. Those integrals are evaluated numerically by Monte Carlo integration. The integrable singularities are handled by choosing a suitable integration contour in the complex plane, in an automated way. Reasons for new version: In the previous version the calculation of multi-scale integrals was restricted to the Euclidean region. Now multi-loop integrals with arbitrary physical kinematics can be evaluated. Another major improvement is the possibility of full parallelization. Summary of revisions: No restriction on the kinematics for multi-loop integrals. The integrand can be constructed from the topological cuts of the diagram. Possibility of full parallelization. Numerical integration of multi-loop integrals written in C++ rather than Fortran. Possibility to loop over ranges of parameters. Restrictions: Depending on the complexity of the problem, limited by memory and CPU time. The restriction that multi-scale integrals could only be evaluated at Euclidean points is superseded in version 2.0. Running time: Between a few minutes and several days, depending on the complexity of the problem. Test runs provided take only seconds.

Adapting high-level language programs for parallel processing using data flow

NASA Technical Reports Server (NTRS)

Standley, Hilda M.

1988-01-01

EASY-FLOW, a very high-level data flow language, is introduced for the purpose of adapting programs written in a conventional high-level language to a parallel environment. The level of parallelism provided is of the large-grained variety in which parallel activities take place between subprograms or processes. A program written in EASY-FLOW is a set of subprogram calls as units, structured by iteration, branching, and distribution constructs. A data flow graph may be deduced from an EASY-FLOW program.

Six-week transition to minimalist shoes improves running economy and time-trial performance.

PubMed

Fuller, Joel T; Thewlis, Dominic; Tsiros, Margarita D; Brown, Nicholas A T; Buckley, Jonathan D

2017-12-01

This study investigated if gradually introducing runners to minimalist shoes during training improved running economy and time-trial performance compared to training in conventional shoes. Changes in stride rate, stride length, footfall pattern and ankle plantar-flexor strength were also investigated. Randomised parallel intervention trial. 61 trained runners gradually increased the amount of running performed in either minimalist (n=31) or conventional (n=30) shoes during a six-week standardised training program. 5-km time-trial performance, running economy, ankle plantar-flexor strength, footfall pattern, stride rate and length were assessed in the allocated shoes at baseline and after training. Footfall pattern was determined from the time differential between rearfoot and forefoot (TD R-F ) pressure sensors. The minimalist shoe group improved time-trial performance (effect size (ES): 0.24; 95% confidence interval (CI): 0.01, 0.48; p=0.046) and running economy (ES 0.48; 95%CI: 0.22, 0.74; p<0.001) more than the conventional shoe group. There were no minimalist shoe training effects on ankle plantar-flexor concentric (ES: 0.11; 95%CI: -0.18, 0.41; p=0.45), isometric (ES: 0.23; 95%CI: -0.17, 0.64; p=0.25), or eccentric strength (ES: 0.24; 95%CI: -0.17, 0.65; p=0.24). Minimalist shoes caused large reductions in TD R-F (ES: 1.03; 95%CI: 0.65, 1.40; p<0.001) but only two runners changed to a forefoot footfall. Minimalist shoes had no effect on stride rate (ES: 0.04; 95%CI: -0.08, 0.16; p=0.53) or length (ES: 0.06; 95%CI: -0.06, 0.18; p=0.35). Gradually introducing minimalist shoes over a six-week training block is an effective method for improving running economy and performance in trained runners. Copyright © 2017 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

The NLstart2run study: Incidence and risk factors of running-related injuries in novice runners.

PubMed

Kluitenberg, B; van Middelkoop, M; Smits, D W; Verhagen, E; Hartgens, F; Diercks, R; van der Worp, H

2015-10-01

Running is a popular form of physical activity, despite of the high incidence of running-related injuries (RRIs). Because of methodological issues, the etiology of RRIs remains unclear. Therefore, the purposes of the study were to assess the incidence of RRIs and to identify risk factors for RRIs in a large group of novice runners. In total, 1696 runners of a 6-week supervised "Start to Run" program were included in the NLstart2run study. All participants were aged between 18 and 65, completed a baseline questionnaire that covered potential risk factors, and completed at least one running diary. RRIs were registered during the program with a weekly running log. An RRI was defined as a musculo-skeletal complaint of the lower extremity or back attributed to running and hampering running ability for three consecutive training sessions. During the running program, 10.9% of the runners sustained an RRI. The multivariable Cox regression analysis showed that a higher age, higher BMI, previous musculo-skeletal complaints not attributed to sports and no previous running experience were related to RRI. These findings indicate that many novice runners participating in a short-term running program suffer from RRIs. Therefore, the identified risk factors should be considered for screening and prevention purposes. © 2014 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Message Passing on GPUs

NASA Astrophysics Data System (ADS)

Stuart, J. A.

2011-12-01

This paper explores the challenges in implementing a message passing interface usable on systems with data-parallel processors, and more specifically GPUs. As a case study, we design and implement the ``DCGN'' API on NVIDIA GPUs that is similar to MPI and allows full access to the underlying architecture. We introduce the notion of data-parallel thread-groups as a way to map resources to MPI ranks. We use a method that also allows the data-parallel processors to run autonomously from user-written CPU code. In order to facilitate communication, we use a sleep-based polling system to store and retrieve messages. Unlike previous systems, our method provides both performance and flexibility. By running a test suite of applications with different communication requirements, we find that a tolerable amount of overhead is incurred, somewhere between one and five percent depending on the application, and indicate the locations where this overhead accumulates. We conclude that with innovations in chipsets and drivers, this overhead will be mitigated and provide similar performance to typical CPU-based MPI implementations while providing fully-dynamic communication.

Online measurement for geometrical parameters of wheel set based on structure light and CUDA parallel processing

NASA Astrophysics Data System (ADS)

Wu, Kaihua; Shao, Zhencheng; Chen, Nian; Wang, Wenjie

2018-01-01

The wearing degree of the wheel set tread is one of the main factors that influence the safety and stability of running train. Geometrical parameters mainly include flange thickness and flange height. Line structure laser light was projected on the wheel tread surface. The geometrical parameters can be deduced from the profile image. An online image acquisition system was designed based on asynchronous reset of CCD and CUDA parallel processing unit. The image acquisition was fulfilled by hardware interrupt mode. A high efficiency parallel segmentation algorithm based on CUDA was proposed. The algorithm firstly divides the image into smaller squares, and extracts the squares of the target by fusion of k_means and STING clustering image segmentation algorithm. Segmentation time is less than 0.97ms. A considerable acceleration ratio compared with the CPU serial calculation was obtained, which greatly improved the real-time image processing capacity. When wheel set was running in a limited speed, the system placed alone railway line can measure the geometrical parameters automatically. The maximum measuring speed is 120km/h.

WinHPC System Programming | High-Performance Computing | NREL

Science.gov Websites

Programming WinHPC System Programming Learn how to build and run an MPI (message passing interface (mpi.h) and library (msmpi.lib) are. To build from the command line, run... Start > Intel Software Development Tools > Intel C++ Compiler Professional... > C++ Build Environment for applications running

Partitioning in parallel processing of production systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oflazer, K.

1987-01-01

This thesis presents research on certain issues related to parallel processing of production systems. It first presents a parallel production system interpreter that has been implemented on a four-processor multiprocessor. This parallel interpreter is based on Forgy's OPS5 interpreter and exploits production-level parallelism in production systems. Runs on the multiprocessor system indicate that it is possible to obtain speed-up of around 1.7 in the match computation for certain production systems when productions are split into three sets that are processed in parallel. The next issue addressed is that of partitioning a set of rules to processors in a parallel interpretermore » with production-level parallelism, and the extent of additional improvement in performance. The partitioning problem is formulated and an algorithm for approximate solutions is presented. The thesis next presents a parallel processing scheme for OPS5 production systems that allows some redundancy in the match computation. This redundancy enables the processing of a production to be divided into units of medium granularity each of which can be processed in parallel. Subsequently, a parallel processor architecture for implementing the parallel processing algorithm is presented.« less

Parallelization of the FLAPW method

NASA Astrophysics Data System (ADS)

Canning, A.; Mannstadt, W.; Freeman, A. J.

2000-08-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

A New Parallel Approach for Accelerating the GPU-Based Execution of Edge Detection Algorithms

PubMed Central

Emrani, Zahra; Bateni, Soroosh; Rabbani, Hossein

2017-01-01

Real-time image processing is used in a wide variety of applications like those in medical care and industrial processes. This technique in medical care has the ability to display important patient information graphi graphically, which can supplement and help the treatment process. Medical decisions made based on real-time images are more accurate and reliable. According to the recent researches, graphic processing unit (GPU) programming is a useful method for improving the speed and quality of medical image processing and is one of the ways of real-time image processing. Edge detection is an early stage in most of the image processing methods for the extraction of features and object segments from a raw image. The Canny method, Sobel and Prewitt filters, and the Roberts’ Cross technique are some examples of edge detection algorithms that are widely used in image processing and machine vision. In this work, these algorithms are implemented using the Compute Unified Device Architecture (CUDA), Open Source Computer Vision (OpenCV), and Matrix Laboratory (MATLAB) platforms. An existing parallel method for Canny approach has been modified further to run in a fully parallel manner. This has been achieved by replacing the breadth- first search procedure with a parallel method. These algorithms have been compared by testing them on a database of optical coherence tomography images. The comparison of results shows that the proposed implementation of the Canny method on GPU using the CUDA platform improves the speed of execution by 2–100× compared to the central processing unit-based implementation using the OpenCV and MATLAB platforms. PMID:28487831

GWM-VI: groundwater management with parallel processing for multiple MODFLOW versions

USGS Publications Warehouse

Banta, Edward R.; Ahlfeld, David P.

2013-01-01

Groundwater Management–Version Independent (GWM–VI) is a new version of the Groundwater Management Process of MODFLOW. The Groundwater Management Process couples groundwater-flow simulation with a capability to optimize stresses on the simulated aquifer based on an objective function and constraints imposed on stresses and aquifer state. GWM–VI extends prior versions of Groundwater Management in two significant ways—(1) it can be used with any version of MODFLOW that meets certain requirements on input and output, and (2) it is structured to allow parallel processing of the repeated runs of the MODFLOW model that are required to solve the optimization problem. GWM–VI uses the same input structure for files that describe the management problem as that used by prior versions of Groundwater Management. GWM–VI requires only minor changes to the input files used by the MODFLOW model. GWM–VI uses the Joint Universal Parameter IdenTification and Evaluation of Reliability Application Programming Interface (JUPITER-API) to implement both version independence and parallel processing. GWM–VI communicates with the MODFLOW model by manipulating certain input files and interpreting results from the MODFLOW listing file and binary output files. Nearly all capabilities of prior versions of Groundwater Management are available in GWM–VI. GWM–VI has been tested with MODFLOW-2005, MODFLOW-NWT (a Newton formulation for MODFLOW-2005), MF2005-FMP2 (the Farm Process for MODFLOW-2005), SEAWAT, and CFP (Conduit Flow Process for MODFLOW-2005). This report provides sample problems that demonstrate a range of applications of GWM–VI and the directory structure and input information required to use the parallel-processing capability.

A New Parallel Approach for Accelerating the GPU-Based Execution of Edge Detection Algorithms.

PubMed

Emrani, Zahra; Bateni, Soroosh; Rabbani, Hossein

2017-01-01

Real-time image processing is used in a wide variety of applications like those in medical care and industrial processes. This technique in medical care has the ability to display important patient information graphi graphically, which can supplement and help the treatment process. Medical decisions made based on real-time images are more accurate and reliable. According to the recent researches, graphic processing unit (GPU) programming is a useful method for improving the speed and quality of medical image processing and is one of the ways of real-time image processing. Edge detection is an early stage in most of the image processing methods for the extraction of features and object segments from a raw image. The Canny method, Sobel and Prewitt filters, and the Roberts' Cross technique are some examples of edge detection algorithms that are widely used in image processing and machine vision. In this work, these algorithms are implemented using the Compute Unified Device Architecture (CUDA), Open Source Computer Vision (OpenCV), and Matrix Laboratory (MATLAB) platforms. An existing parallel method for Canny approach has been modified further to run in a fully parallel manner. This has been achieved by replacing the breadth- first search procedure with a parallel method. These algorithms have been compared by testing them on a database of optical coherence tomography images. The comparison of results shows that the proposed implementation of the Canny method on GPU using the CUDA platform improves the speed of execution by 2-100× compared to the central processing unit-based implementation using the OpenCV and MATLAB platforms.

Collectively loading programs in a multiple program multiple data environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aho, Michael E.; Attinella, John E.; Gooding, Thomas M.

Techniques are disclosed for loading programs efficiently in a parallel computing system. In one embodiment, nodes of the parallel computing system receive a load description file which indicates, for each program of a multiple program multiple data (MPMD) job, nodes which are to load the program. The nodes determine, using collective operations, a total number of programs to load and a number of programs to load in parallel. The nodes further generate a class route for each program to be loaded in parallel, where the class route generated for a particular program includes only those nodes on which the programmore » needs to be loaded. For each class route, a node is selected using a collective operation to be a load leader which accesses a file system to load the program associated with a class route and broadcasts the program via the class route to other nodes which require the program.« less

Parallel evolution of image processing tools for multispectral imagery

NASA Astrophysics Data System (ADS)

Harvey, Neal R.; Brumby, Steven P.; Perkins, Simon J.; Porter, Reid B.; Theiler, James P.; Young, Aaron C.; Szymanski, John J.; Bloch, Jeffrey J.

2000-11-01

We describe the implementation and performance of a parallel, hybrid evolutionary-algorithm-based system, which optimizes image processing tools for feature-finding tasks in multi-spectral imagery (MSI) data sets. Our system uses an integrated spatio-spectral approach and is capable of combining suitably-registered data from different sensors. We investigate the speed-up obtained by parallelization of the evolutionary process via multiple processors (a workstation cluster) and develop a model for prediction of run-times for different numbers of processors. We demonstrate our system on Landsat Thematic Mapper MSI , covering the recent Cerro Grande fire at Los Alamos, NM, USA.

FORTRAN Programs for Aerodynamic Analyses on the Microvax/2000 CAD CAE Workstation

DTIC Science & Technology

1988-09-01

file exists, you must compile the program by typing, FOR DUBLET [Returni The next step is to link the program by entering, LINK DUBLET [Return] The...files DUBLET.EXE and DUBLET.OBJ will now exist and you will be able to run the program. Running the Program To run the program, type DUBLET [Return...by entering 0.1 [Return] Now enter the number of intervals you desire the doublet distribution to have by enter- ing 10 [Return] The screen should now

The BLAZE language - A parallel language for scientific programming

NASA Technical Reports Server (NTRS)

Mehrotra, Piyush; Van Rosendale, John

1987-01-01

A Pascal-like scientific programming language, BLAZE, is described. BLAZE contains array arithmetic, forall loops, and APL-style accumulation operators, which allow natural expression of fine grained parallelism. It also employs an applicative or functional procedure invocation mechanism, which makes it easy for compilers to extract coarse grained parallelism using machine specific program restructuring. Thus BLAZE should allow one to achieve highly parallel execution on multiprocessor architectures, while still providing the user with conceptually sequential control flow. A central goal in the design of BLAZE is portability across a broad range of parallel architectures. The multiple levels of parallelism present in BLAZE code, in principle, allow a compiler to extract the types of parallelism appropriate for the given architecture while neglecting the remainder. The features of BLAZE are described and it is shown how this language would be used in typical scientific programming.

IOPA: I/O-aware parallelism adaption for parallel programs

PubMed Central

Liu, Tao; Liu, Yi; Qian, Chen; Qian, Depei

2017-01-01

With the development of multi-/many-core processors, applications need to be written as parallel programs to improve execution efficiency. For data-intensive applications that use multiple threads to read/write files simultaneously, an I/O sub-system can easily become a bottleneck when too many of these types of threads exist; on the contrary, too few threads will cause insufficient resource utilization and hurt performance. Therefore, programmers must pay much attention to parallelism control to find the appropriate number of I/O threads for an application. This paper proposes a parallelism control mechanism named IOPA that can adjust the parallelism of applications to adapt to the I/O capability of a system and balance computing resources and I/O bandwidth. The programming interface of IOPA is also provided to programmers to simplify parallel programming. IOPA is evaluated using multiple applications with both solid state and hard disk drives. The results show that the parallel applications using IOPA can achieve higher efficiency than those with a fixed number of threads. PMID:28278236

IOPA: I/O-aware parallelism adaption for parallel programs.

PubMed

Liu, Tao; Liu, Yi; Qian, Chen; Qian, Depei

2017-01-01

With the development of multi-/many-core processors, applications need to be written as parallel programs to improve execution efficiency. For data-intensive applications that use multiple threads to read/write files simultaneously, an I/O sub-system can easily become a bottleneck when too many of these types of threads exist; on the contrary, too few threads will cause insufficient resource utilization and hurt performance. Therefore, programmers must pay much attention to parallelism control to find the appropriate number of I/O threads for an application. This paper proposes a parallelism control mechanism named IOPA that can adjust the parallelism of applications to adapt to the I/O capability of a system and balance computing resources and I/O bandwidth. The programming interface of IOPA is also provided to programmers to simplify parallel programming. IOPA is evaluated using multiple applications with both solid state and hard disk drives. The results show that the parallel applications using IOPA can achieve higher efficiency than those with a fixed number of threads.

Preventing running injuries. Practical approach for family doctors.

PubMed Central

Johnston, C. A. M.; Taunton, J. E.; Lloyd-Smith, D. R.; McKenzie, D. C.

2003-01-01

OBJECTIVE: To present a practical approach for preventing running injuries. QUALITY OF EVIDENCE: Much of the research on running injuries is in the form of expert opinion and comparison trials. Recent systematic reviews have summarized research in orthotics, stretching before running, and interventions to prevent soft tissue injuries. MAIN MESSAGE: The most common factors implicated in running injuries are errors in training methods, inappropriate training surfaces and running shoes, malalignment of the leg, and muscle weakness and inflexibility. Runners can reduce risk of injury by using established training programs that gradually increase distance or time of running and provide appropriate rest. Orthoses and heel lifts can correct malalignments of the leg. Running shoes appropriate for runners' foot types should be selected. Lower-extremity strength and flexibility programs should be added to training. Select appropriate surfaces for training and introduce changes gradually. CONCLUSION: Prevention addresses factors proven to cause running injuries. Unfortunately, injury is often the first sign of fault in running programs, so patients should be taught to recognize early symptoms of injury. PMID:14526862

BACHSCORE. A tool for evaluating efficiently and reliably the quality of large sets of protein structures

NASA Astrophysics Data System (ADS)

Sarti, E.; Zamuner, S.; Cossio, P.; Laio, A.; Seno, F.; Trovato, A.

2013-12-01

In protein structure prediction it is of crucial importance, especially at the refinement stage, to score efficiently large sets of models by selecting the ones that are closest to the native state. We here present a new computational tool, BACHSCORE, that allows its users to rank different structural models of the same protein according to their quality, evaluated by using the BACH++ (Bayesian Analysis Conformation Hunt) scoring function. The original BACH statistical potential was already shown to discriminate with very good reliability the protein native state in large sets of misfolded models of the same protein. BACH++ features a novel upgrade in the solvation potential of the scoring function, now computed by adapting the LCPO (Linear Combination of Pairwise Orbitals) algorithm. This change further enhances the already good performance of the scoring function. BACHSCORE can be accessed directly through the web server: bachserver.pd.infn.it. Catalogue identifier: AEQD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQD_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 130159 No. of bytes in distributed program, including test data, etc.: 24 687 455 Distribution format: tar.gz Programming language: C++. Computer: Any computer capable of running an executable produced by a g++ compiler (4.6.3 version). Operating system: Linux, Unix OS-es. RAM: 1 073 741 824 bytes Classification: 3. Nature of problem: Evaluate the quality of a protein structural model, taking into account the possible “a priori” knowledge of a reference primary sequence that may be different from the amino-acid sequence of the model; the native protein structure should be recognized as the best model. Solution method: The contact potential scores the occurrence of any given type of residue pair in 5 possible contact classes (α-helical contact, parallel β-sheet contact, anti-parallel β-sheet contact, side-chain contact, no contact). The solvation potential scores the occurrence of any residue type in 2 possible environments: buried and solvent exposed. Residue environment is assigned by adapting the LCPO algorithm. Residues present in the reference primary sequence and not present in the model structure contribute to the model score as solvent exposed and as non contacting all other residues. Restrictions: Input format file according to the Protein Data Bank standard Additional comments: Parameter values used in the scoring function can be found in the file /folder-to-bachscore/BACH/examples/bach_std.par. Running time: Roughly one minute to score one hundred structures on a desktop PC, depending on their size.

Neutron-induced fission cross section measurements for uranium isotopes 236U and 234U at LANSCE

NASA Astrophysics Data System (ADS)

Laptev, A. B.; Tovesson, F.; Hill, T. S.

2013-04-01

A well established program of neutron-induced fission cross section measurement at Los Alamos Neutron Science Center (LANSCE) is supporting the Fuel Cycle Research program (FC R&D). The incident neutron energy range spans from sub-thermal up to 200 MeV by combining two LANSCE facilities, the Lujan Center and the Weapons Neutron Research facility (WNR). The time-of-flight method is implemented to measure the incident neutron energy. A parallel-plate fission ionization chamber was used as a fission fragment detector. The event rate ratio between the investigated foil and a standard 235U foil is converted into a fission cross section ratio. In addition to previously measured data new measurements include 236U data which is being analyzed, and 234U data acquired in the 2011-2012 LANSCE run cycle. The new data complete the full suite of Uranium isotopes which were investigated with this experimental approach. Obtained data are presented in comparison with existing evaluations and previous data.

Baryon Spectroscopy at ELSA and at MAMI - selected results

NASA Astrophysics Data System (ADS)

Krusche, B.

2014-05-01

Spectroscopy of baryons and their excited states plays a key role for our understanding of the strong interaction in the non-perturbative regime. Both, in theory and in experiment, large progress has been made during the last few years. The rapid developments in lattice gauge calculations and the application of the Dyson-Schwinger equation to QCD have opened new perspectives for the interpretation of the excitation spectrum of the nucleon. In parallel, large efforts have been undertaken world-wide, and are still running, to investigate excited nucleon states experimentally, in particular with photon-induced production of mesons. In the present contribution we discuss such experimental programs conducted at the tagged photon beams of the electron accelerators ELSA in Bonn and MAMI in Mainz. These programs are diverse. They include the measurement of cross sections, single- and double polarization observables for single meson production and production of meson pairs off free protons as well as of quasi-free nucleons bound in the deuteron (and sometimes other light nuclei).

Solution of large nonlinear quasistatic structural mechanics problems on distributed-memory multiprocessor computers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blanford, M.

1997-12-31

Most commercially-available quasistatic finite element programs assemble element stiffnesses into a global stiffness matrix, then use a direct linear equation solver to obtain nodal displacements. However, for large problems (greater than a few hundred thousand degrees of freedom), the memory size and computation time required for this approach becomes prohibitive. Moreover, direct solution does not lend itself to the parallel processing needed for today`s multiprocessor systems. This talk gives an overview of the iterative solution strategy of JAS3D, the nonlinear large-deformation quasistatic finite element program. Because its architecture is derived from an explicit transient-dynamics code, it does not ever assemblemore » a global stiffness matrix. The author describes the approach he used to implement the solver on multiprocessor computers, and shows examples of problems run on hundreds of processors and more than a million degrees of freedom. Finally, he describes some of the work he is presently doing to address the challenges of iterative convergence for ill-conditioned problems.« less

Clarity: An Open Source Manager for Laboratory Automation

PubMed Central

Delaney, Nigel F.; Echenique, José Rojas; Marx, Christopher J.

2013-01-01

Software to manage automated laboratories interfaces with hardware instruments, gives users a way to specify experimental protocols, and schedules activities to avoid hardware conflicts. In addition to these basics, modern laboratories need software that can run multiple different protocols in parallel and that can be easily extended to interface with a constantly growing diversity of techniques and instruments. We present Clarity: a laboratory automation manager that is hardware agnostic, portable, extensible and open source. Clarity provides critical features including remote monitoring, robust error reporting by phone or email, and full state recovery in the event of a system crash. We discuss the basic organization of Clarity; demonstrate an example of its implementation for the automated analysis of bacterial growth; and describe how the program can be extended to manage new hardware. Clarity is mature; well documented; actively developed; written in C# for the Common Language Infrastructure; and is free and open source software. These advantages set Clarity apart from currently available laboratory automation programs. PMID:23032169

Local search to improve coordinate-based task mapping

DOE PAGES

Balzuweit, Evan; Bunde, David P.; Leung, Vitus J.; ...

2015-10-31

We present a local search strategy to improve the coordinate-based mapping of a parallel job’s tasks to the MPI ranks of its parallel allocation in order to reduce network congestion and the job’s communication time. The goal is to reduce the number of network hops between communicating pairs of ranks. Our target is applications with a nearest-neighbor stencil communication pattern running on mesh systems with non-contiguous processor allocation, such as Cray XE and XK Systems. Utilizing the miniGhost mini-app, which models the shock physics application CTH, we demonstrate that our strategy reduces application running time while also reducing the runtimemore » variability. Furthermore, we further show that mapping quality can vary based on the selected allocation algorithm, even between allocation algorithms of similar apparent quality.« less

Obtaining identical results with double precision global accuracy on different numbers of processors in parallel particle Monte Carlo simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleveland, Mathew A., E-mail: cleveland7@llnl.gov; Brunner, Thomas A.; Gentile, Nicholas A.

2013-10-15

We describe and compare different approaches for achieving numerical reproducibility in photon Monte Carlo simulations. Reproducibility is desirable for code verification, testing, and debugging. Parallelism creates a unique problem for achieving reproducibility in Monte Carlo simulations because it changes the order in which values are summed. This is a numerical problem because double precision arithmetic is not associative. Parallel Monte Carlo, both domain replicated and decomposed simulations, will run their particles in a different order during different runs of the same simulation because the non-reproducibility of communication between processors. In addition, runs of the same simulation using different domain decompositionsmore » will also result in particles being simulated in a different order. In [1], a way of eliminating non-associative accumulations using integer tallies was described. This approach successfully achieves reproducibility at the cost of lost accuracy by rounding double precision numbers to fewer significant digits. This integer approach, and other extended and reduced precision reproducibility techniques, are described and compared in this work. Increased precision alone is not enough to ensure reproducibility of photon Monte Carlo simulations. Non-arbitrary precision approaches require a varying degree of rounding to achieve reproducibility. For the problems investigated in this work double precision global accuracy was achievable by using 100 bits of precision or greater on all unordered sums which where subsequently rounded to double precision at the end of every time-step.« less

Linux Kernel Co-Scheduling and Bulk Synchronous Parallelism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, Terry R

2012-01-01

This paper describes a kernel scheduling algorithm that is based on coscheduling principles and that is intended for parallel applications running on 1000 cores or more. Experimental results for a Linux implementation on a Cray XT5 machine are presented. The results indicate that Linux is a suitable operating system for this new scheduling scheme, and that this design provides a dramatic improvement in scaling performance for synchronizing collective operations at scale.

Parallel deterministic neutronics with AMR in 3D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clouse, C.; Ferguson, J.; Hendrickson, C.

1997-12-31

AMTRAN, a three dimensional Sn neutronics code with adaptive mesh refinement (AMR) has been parallelized over spatial domains and energy groups and runs on the Meiko CS-2 with MPI message passing. Block refined AMR is used with linear finite element representations for the fluxes, which allows for a straight forward interpretation of fluxes at block interfaces with zoning differences. The load balancing algorithm assumes 8 spatial domains, which minimizes idle time among processors.

A GPU Parallelization of the Absolute Nodal Coordinate Formulation for Applications in Flexible Multibody Dynamics

DTIC Science & Technology

2012-02-17

to be solved. Disclaimer: Reference herein to any specific commercial company , product, process, or service by trade name, trademark...data processing rather than data caching and control flow. To make use of this computational power, NVIDIA introduced a general purpose parallel...GPU implementations were run on an Intel Nehalem Xeon E5520 2.26GHz processor with an NVIDIA Tesla C2070 graphics card for varying numbers of

A parallel algorithm for the two-dimensional time fractional diffusion equation with implicit difference method.

PubMed

Gong, Chunye; Bao, Weimin; Tang, Guojian; Jiang, Yuewen; Liu, Jie

2014-01-01

It is very time consuming to solve fractional differential equations. The computational complexity of two-dimensional fractional differential equation (2D-TFDE) with iterative implicit finite difference method is O(M(x)M(y)N(2)). In this paper, we present a parallel algorithm for 2D-TFDE and give an in-depth discussion about this algorithm. A task distribution model and data layout with virtual boundary are designed for this parallel algorithm. The experimental results show that the parallel algorithm compares well with the exact solution. The parallel algorithm on single Intel Xeon X5540 CPU runs 3.16-4.17 times faster than the serial algorithm on single CPU core. The parallel efficiency of 81 processes is up to 88.24% compared with 9 processes on a distributed memory cluster system. We do think that the parallel computing technology will become a very basic method for the computational intensive fractional applications in the near future.

Parallel language constructs for tensor product computations on loosely coupled architectures

NASA Technical Reports Server (NTRS)

Mehrotra, Piyush; Vanrosendale, John

1989-01-01

Distributed memory architectures offer high levels of performance and flexibility, but have proven awkard to program. Current languages for nonshared memory architectures provide a relatively low level programming environment, and are poorly suited to modular programming, and to the construction of libraries. A set of language primitives designed to allow the specification of parallel numerical algorithms at a higher level is described. Tensor product array computations are focused on along with a simple but important class of numerical algorithms. The problem of programming 1-D kernal routines is focused on first, such as parallel tridiagonal solvers, and then how such parallel kernels can be combined to form parallel tensor product algorithms is examined.