D8.1.2 Performance Model of Community Codes Final

Total Page:16

File Type:pdf, Size:1020Kb

D8.1.2 Performance Model of Community Codes Final SEVENTH FRAMEWORK PROGRAMME Research Infrastructures INFRA-2011-2.3.5 – Second Implementation Phase of the European High Performance Computing (HPC) service PRACE PRACE-2IP PRACE Second Implementation Project Grant Agreement Number: RI-283493 D8.1.2 Performance Model of Community Codes Final Version: 1.0 Author(s): Claudio Gheller, Will Sawyer, Thomas Schulthess, CSCS; Fabio Affinito, CINECA; Ivan Girotto, Alastair McKinstry, Filippo Spiga, ICHEC; Laurent Crouzet, CEA; Andy Sunderland, STFC; Giannis Koutsou, Abdou Abdel-Rehim, CASTORC; Fernando Nogueira, Miguel Avillez , UC-LCA; Georg Huhs, José María Cela, and Mohammad Jowkar, BSC. Date: 24.11.2011 D8.1.2 Performance Model of Community Codes Project and Deliverable Information Sheet PRACE Project Project Ref. №: RI-283493 Project Title: PRACE Second Implementation Project Project Web Site: http://www.prace-project.eu Deliverable ID: D8.1.2 Deliverable Nature: Report Deliverable Level: Contractual Date of Delivery: PU 30 / 11 / 2011 Actual Date of Delivery: 30 / 11 / 2011 EC Project Officer: Bernhard Fabianek * - The dissemination level are indicated as follows: PU – Public, PP – Restricted to other participants (including the Commission Services), RE – Restricted to a group specified by the consortium (including the Commission Services). CO – Confidential, only for members of the consortium (including the Commission Services). Document Control Sheet Title: Performance Model of Community Codes Document ID: D8.1.2 Version: 1.0 Status: Final Available at: http://www.prace-project.eu Software Tool: Microsoft Word 2007 File(s): D8.1.2.docx Written by: Claudio Gheller, Will Sawyer Authorship Contributors: Thomas Schulthess, CSCS; Fabio Affinito, CINECA; Ivan Girotto, Alastair McKinstry, Filippo Spiga, ICHEC; Laurent Crouzet, CEA; Andy Sunderland, STFC; Giannis Koutsou, Abdou Abdel-Rehim, CASTORC; Fernando Nogueira, Miguel Avillez , UC-LCA; Georg Huhs), José María Cela, and Mohammad Jowkar, BSC Reviewed by: Aad van der Steen; Dietmar Erwin Approved by: MB/TB PRACE-2IP - RI-283493 i 24.11.2011 D8.1.2 Performance Model of Community Codes Document Status Sheet Version Date Status Comments 0.1 04/10/2011 Draft Document skeleton 0.2 19/10/2011 Draft Draft distributed to task leaders 0.3 24/10/2011 Draft First version of the performance modelling methodology 0.4 25/10/2011 Draft First benchmarks collected 0.6 28/10/2011 Draft Introduction and Section1 improved 0.8 5/11/2011 Draft Most benchmarks collected 0.9 9/11/2011 Draft Extensive proofreading 1.0 30/11/2011 Final version Document Keywords Keywords: PRACE, HPC, Research Infrastructure, scientific applications, libraries, performance modelling. Disclaimer This deliverable has been prepared by Work Package 8 of the Project in accordance with the Consortium Agreement and the Grant Agreement n° RI-283493. It solely reflects the opinion of the parties to such agreements on a collective basis in the context of the Project and to the extent foreseen in such agreements. Please note that even though all participants to the Project are members of PRACE AISBL, this deliverable has not been approved by the Council of PRACE AISBL and therefore does not emanate from it nor should it be considered to reflect PRACE AISBL’s individual opinion. Copyright notices 2011 PRACE Consortium Partners. All rights reserved. This document is a project document of the PRACE project. All contents are reserved by default and may not be disclosed to third parties without the written consent of the PRACE partners, except as mandated by the European Commission contract RI-283493 for reviewing and dissemination purposes. All trademarks and other rights on third party products mentioned in this document are acknowledged as own by the respective holders. PRACE-2IP - RI-283493 ii 24.11.2011 D8.1.2 Performance Model of Community Codes Table of Contents Project and Deliverable Information Sheet ....................................................................................... i Document Control Sheet .................................................................................................................. i Document Status Sheet ................................................................................................................... ii Document Keywords ....................................................................................................................... ii Table of Contents ........................................................................................................................... iii List of Figures ................................................................................................................................. iv List of Tables ................................................................................................................................ viii References and Applicable Documents ........................................................................................... ix List of Acronyms and Abbreviations ............................................................................................... xi Executive Summary ......................................................................................................................... 1 1. Introduction ................................................................................................................................ 2 2. The Performance Analysis Methodology ...................................................................................... 4 2.1 Performance Modelling Example .................................................................................................. 5 3. Performance Analysis of Community Codes: Astrophysics ........................................................... 7 3.1 RAMSES ......................................................................................................................................... 7 3.1.1 Description of the code.................................................................................................................... 7 3.1.2 Performance Analysis ...................................................................................................................... 8 3.2 PKDGRAV ..................................................................................................................................... 13 3.2.1 Description of the code.................................................................................................................. 13 3.2.2 Performance Analysis .................................................................................................................... 13 3.3 PFARM ......................................................................................................................................... 18 3.3.1 Description of the code.................................................................................................................. 18 3.3.2 Performance Analysis .................................................................................................................... 18 4. Performance Analysis of Community Codes: Climate ................................................................. 21 4.1 OASIS ........................................................................................................................................... 21 4.1.1 Description of Code ....................................................................................................................... 21 4.1.2 Performance Analysis .................................................................................................................... 21 4.2 Input/Output ............................................................................................................................... 23 4.2.1 Description of Code: CDI ................................................................................................................ 24 4.2.2 Performance Analysis: CDI ............................................................................................................. 25 4.2.3 Description of Code: XIOS .............................................................................................................. 26 4.2.2 Description of Code: PIO ................................................................................................................ 27 4.2.3 Performance Analysis: PIO ............................................................................................................. 27 4.3.1 Description of Codes ...................................................................................................................... 29 4.3.2 Performance Analysis: EULAG, ICON ............................................................................................. 30 4.4 Ocean Models ............................................................................................................................. 34 4.4.1 Description of Code: NEMO ........................................................................................................... 34 4.4.2 Performance Analysis: NEMO ........................................................................................................ 35 4.4.3 Description of Code: ICOM ............................................................................................................ 39 4.4.4 Performance Analysis: ICOM ......................................................................................................... 39 5.
Recommended publications
  • Accessing the Accuracy of Density Functional Theory Through Structure
    This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. Letter Cite This: J. Phys. Chem. Lett. 2019, 10, 4914−4919 pubs.acs.org/JPCL Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water−Air Interface † # ‡ # § ‡ § ∥ Tatsuhiko Ohto, , Mayank Dodia, , Jianhang Xu, Sho Imoto, Fujie Tang, Frederik Zysk, ∥ ⊥ ∇ ‡ § ‡ Thomas D. Kühne, Yasuteru Shigeta, , Mischa Bonn, Xifan Wu, and Yuki Nagata*, † Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan ‡ Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany § Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States ∥ Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Strasse 100, 33098 Paderborn, Germany ⊥ Graduate School of Pure and Applied Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8571, Japan ∇ Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan *S Supporting Information ABSTRACT: Density functional theory-based molecular dynamics simulations are increasingly being used for simulating aqueous interfaces. Nonetheless, the choice of the appropriate density functional, critically affecting the outcome of the simulation, has remained arbitrary. Here, we assess the performance of various exchange−correlation (XC) functionals, based on the metrics relevant to sum-frequency generation spectroscopy. The structure and dynamics of water at the water−air interface are governed by heterogeneous intermolecular interactions, thereby providing a critical benchmark for XC functionals.
    [Show full text]
  • Density Functional Theory
    Density Functional Approach Francesco Sottile Ecole Polytechnique, Palaiseau - France European Theoretical Spectroscopy Facility (ETSF) 22 October 2010 Density Functional Theory 1. Any observable of a quantum system can be obtained from the density of the system alone. < O >= O[n] Hohenberg, P. and W. Kohn, 1964, Phys. Rev. 136, B864 Density Functional Theory 1. Any observable of a quantum system can be obtained from the density of the system alone. < O >= O[n] 2. The density of an interacting-particles system can be calculated as the density of an auxiliary system of non-interacting particles. Hohenberg, P. and W. Kohn, 1964, Phys. Rev. 136, B864 Kohn, W. and L. Sham, 1965, Phys. Rev. 140, A1133 Density Functional ... Why ? Basic ideas of DFT Importance of the density Example: atom of Nitrogen (7 electron) 1. Any observable of a quantum Ψ(r1; ::; r7) 21 coordinates system can be obtained from 10 entries/coordinate ) 1021 entries the density of the system alone. 8 bytes/entry ) 8 · 1021 bytes 4:7 × 109 bytes/DVD ) 2 × 1012 DVDs 2. The density of an interacting-particles system can be calculated as the density of an auxiliary system of non-interacting particles. Density Functional ... Why ? Density Functional ... Why ? Density Functional ... Why ? Basic ideas of DFT Importance of the density Example: atom of Oxygen (8 electron) 1. Any (ground-state) observable Ψ(r1; ::; r8) 24 coordinates of a quantum system can be 24 obtained from the density of the 10 entries/coordinate ) 10 entries 8 bytes/entry ) 8 · 1024 bytes system alone. 5 · 109 bytes/DVD ) 1015 DVDs 2.
    [Show full text]
  • Octopus: a First-Principles Tool for Excited Electron-Ion Dynamics
    octopus: a first-principles tool for excited electron-ion dynamics. ¡ Miguel A. L. Marques a, Alberto Castro b ¡ a c, George F. Bertsch c and Angel Rubio a aDepartamento de F´ısica de Materiales, Facultad de Qu´ımicas, Universidad del Pa´ıs Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC), 20080 San Sebastian,´ Spain bDepartamento de F´ısica Teorica,´ Universidad de Valladolid, E-47011 Valladolid, Spain cPhysics Department and Institute for Nuclear Theory, University of Washington, Seattle WA 98195 USA Abstract We present a computer package aimed at the simulation of the electron-ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechani- cally within the time-dependent Kohn-Sham formalism, while the ions are handled classi- cally. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time. Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots. Key words: Electronic structure, time-dependent, density-functional theory, non-linear optics, response functions PACS: 33.20.-t, 78.67.-n, 82.53.-k PROGRAM SUMMARY Title of program: octopus Catalogue identifier: Program obtainable from: CPC Program Library, Queen’s University of Belfast, N.
    [Show full text]
  • 1-DFT Introduction
    MBPT and TDDFT Theory and Tools for Electronic-Optical Properties Calculations in Material Science Dott.ssa Letizia Chiodo Nano-bio Spectroscopy Group & ETSF - European Theoretical Spectroscopy Facility, Dipartemento de Física de Materiales, Facultad de Químicas, Universidad del País Vasco UPV/EHU, San Sebastián-Donostia, Spain Outline of the Lectures • Many Body Problem • DFT elements; examples • DFT drawbacks • excited properties: electronic and optical spectroscopies. elements of theory • Many Body Perturbation Theory: GW • codes, examples of GW calculations • Many Body Perturbation Theory: BSE • codes, examples of BSE calculations • Time Dependent DFT • codes, examples of TDDFT calculations • state of the art, open problems Main References theory • P. Hohenberg & W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn & L. J. Sham, Phys. Rev. 140 , A1133 (1965); (Nobel Prize in Chemistry1998) • Richard M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, 2004 • M. C. Payne, Rev. Mod. Phys.64 , 1045 (1992) • E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52 (1984) 997 • M. A. L.Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, E. K. U. Gross, Time-Dependent Density Functional Theory. (Springer-Verlag, 2006). • L. Hedin, Phys. Rev. 139 , A796 (1965) • R.W. Godby, M. Schluter, L. J. Sham. Phys. Rev. B 37 , 10159 (1988) • G. Onida, L. Reining, A. Rubio, Rev. Mod. Phys. 74 , 601 (2002) codes & tutorials • Q-Espresso, http://www.pwscf.org/ • Abinit, http://www.abinit.org/ • Yambo, http://www.yambo-code.org • Octopus, http://www.tddft.org/programs/octopus more info at http://www.etsf.eu, www.nanobio.ehu.es Outline of the Lectures • Many Body Problem • DFT elements; examples • DFT drawbacks • excited properties: electronic and optical spectroscopies.
    [Show full text]
  • D7.2 Second Report on the Activity of the High-Level Support Services (Second Year)
    Ref. Ares(2020)7219471 - 30/11/2020 HORIZON2020 European Centre of Excellence ​ ​ Deliverable D7.2 Second report on the activity of the High-Level Support services (second year) D7.2 Second report on the activity of the High-Level Support services (second year) Mariella Ippolito, Francisco Ramirez, Giovanni Pizzi, and Elsa Passaro ​ ​ Due date of deliverable: 30/11/2020 Actual submission date: 30/11/2020 Final version: 30/11/2020 Lead beneficiary: CINECA (participant number 8) Dissemination level: PU - Public www.max-centre.eu 1 HORIZON2020 European Centre of Excellence ​ ​ Deliverable D7.2 Second report on the activity of the High-Level Support services (second year) Document information Project acronym: MaX Project full title: Materials Design at the Exascale Research Action Project type: European Centre of Excellence in materials modelling, simulations and design EC Grant agreement no.: 824143 Project starting / end date: 01/12/2018 (month 1) / 30/11/2021 (month 36) Website: www.max-centre.eu Deliverable No.: D7.2 Authors: M. Ippolito, F. Ramirez, G. Pizzi, and E. Passaro To be cited as: M. Ippolito et al., (2020): Second report on the activity of the High-Level Support services (second year). Deliverable D7.2 of the H2020 project MaX (final version as of 30/11/2020). EC grant agreement no: 824143, CINECA, Bologna, Italy. Disclaimer: This document’s contents are not intended to replace consultation of any applicable legal sources or the necessary advice of a legal expert, where appropriate. All information in this document is provided "as is" and no guarantee or warranty is given that the information is fit for any particular purpose.
    [Show full text]
  • The CECAM Electronic Structure Library and the Modular Software Development Paradigm
    The CECAM electronic structure library and the modular software development paradigm Cite as: J. Chem. Phys. 153, 024117 (2020); https://doi.org/10.1063/5.0012901 Submitted: 06 May 2020 . Accepted: 08 June 2020 . Published Online: 13 July 2020 Micael J. T. Oliveira , Nick Papior , Yann Pouillon , Volker Blum , Emilio Artacho , Damien Caliste , Fabiano Corsetti , Stefano de Gironcoli , Alin M. Elena , Alberto García , Víctor M. García-Suárez , Luigi Genovese , William P. Huhn , Georg Huhs , Sebastian Kokott , Emine Küçükbenli , Ask H. Larsen , Alfio Lazzaro , Irina V. Lebedeva , Yingzhou Li , David López- Durán , Pablo López-Tarifa , Martin Lüders , Miguel A. L. Marques , Jan Minar , Stephan Mohr , Arash A. Mostofi , Alan O’Cais , Mike C. Payne, Thomas Ruh, Daniel G. A. Smith , José M. Soler , David A. Strubbe , Nicolas Tancogne-Dejean , Dominic Tildesley, Marc Torrent , and Victor Wen-zhe Yu COLLECTIONS Paper published as part of the special topic on Electronic Structure Software Note: This article is part of the JCP Special Topic on Electronic Structure Software. This paper was selected as Featured ARTICLES YOU MAY BE INTERESTED IN Recent developments in the PySCF program package The Journal of Chemical Physics 153, 024109 (2020); https://doi.org/10.1063/5.0006074 An open-source coding paradigm for electronic structure calculations Scilight 2020, 291101 (2020); https://doi.org/10.1063/10.0001593 Siesta: Recent developments and applications The Journal of Chemical Physics 152, 204108 (2020); https://doi.org/10.1063/5.0005077 J. Chem. Phys. 153, 024117 (2020); https://doi.org/10.1063/5.0012901 153, 024117 © 2020 Author(s). The Journal ARTICLE of Chemical Physics scitation.org/journal/jcp The CECAM electronic structure library and the modular software development paradigm Cite as: J.
    [Show full text]
  • Accelerating Performance and Scalability with NVIDIA Gpus on HPC Applications
    Accelerating Performance and Scalability with NVIDIA GPUs on HPC Applications Pak Lui The HPC Advisory Council Update • World-wide HPC non-profit organization • ~425 member companies / universities / organizations • Bridges the gap between HPC usage and its potential • Provides best practices and a support/development center • Explores future technologies and future developments • Leading edge solutions and technology demonstrations 2 HPC Advisory Council Members 3 HPC Advisory Council Centers HPC ADVISORY COUNCIL CENTERS HPCAC HQ SWISS (CSCS) CHINA AUSTIN 4 HPC Advisory Council HPC Center Dell™ PowerEdge™ Dell PowerVault MD3420 HPE Apollo 6000 HPE ProLiant SL230s HPE Cluster Platform R730 GPU Dell PowerVault MD3460 10-node cluster Gen8 3000SL 36-node cluster 4-node cluster 16-node cluster InfiniBand Storage (Lustre) Dell™ PowerEdge™ C6145 Dell™ PowerEdge™ R815 Dell™ PowerEdge™ Dell™ PowerEdge™ M610 InfiniBand-based 6-node cluster 11-node cluster R720xd/R720 32-node GPU 38-node cluster Storage (Lustre) cluster Dell™ PowerEdge™ C6100 4-node cluster 4-node GPU cluster 4-node GPU cluster 5 Exploring All Platforms / Technologies X86, Power, GPU, FPGA and ARM based Platforms x86 Power GPU FPGA ARM 6 HPC Training • HPC Training Center – CPUs – GPUs – Interconnects – Clustering – Storage – Cables – Programming – Applications • Network of Experts – Ask the experts 7 University Award Program • University award program – Universities / individuals are encouraged to submit proposals for advanced research • Selected proposal will be provided with: – Exclusive computation time on the HPC Advisory Council’s Compute Center – Invitation to present in one of the HPC Advisory Council’s worldwide workshops – Publication of the research results on the HPC Advisory Council website • 2010 award winner is Dr.
    [Show full text]
  • Application Profiling at the HPCAC High Performance Center Pak Lui 157 Applications Best Practices Published
    Best Practices: Application Profiling at the HPCAC High Performance Center Pak Lui 157 Applications Best Practices Published • Abaqus • COSMO • HPCC • Nekbone • RFD tNavigator • ABySS • CP2K • HPCG • NEMO • SNAP • AcuSolve • CPMD • HYCOM • NWChem • SPECFEM3D • Amber • Dacapo • ICON • Octopus • STAR-CCM+ • AMG • Desmond • Lattice QCD • OpenAtom • STAR-CD • AMR • DL-POLY • LAMMPS • OpenFOAM • VASP • ANSYS CFX • Eclipse • LS-DYNA • OpenMX • WRF • ANSYS Fluent • FLOW-3D • miniFE • OptiStruct • ANSYS Mechanical• GADGET-2 • MILC • PAM-CRASH / VPS • BQCD • Graph500 • MSC Nastran • PARATEC • BSMBench • GROMACS • MR Bayes • Pretty Fast Analysis • CAM-SE • Himeno • MM5 • PFLOTRAN • CCSM 4.0 • HIT3D • MPQC • Quantum ESPRESSO • CESM • HOOMD-blue • NAMD • RADIOSS For more information, visit: http://www.hpcadvisorycouncil.com/best_practices.php 2 35 Applications Installation Best Practices Published • Adaptive Mesh Refinement (AMR) • ESI PAM-CRASH / VPS 2013.1 • NEMO • Amber (for GPU/CUDA) • GADGET-2 • NWChem • Amber (for CPU) • GROMACS 5.1.2 • Octopus • ANSYS Fluent 15.0.7 • GROMACS 4.5.4 • OpenFOAM • ANSYS Fluent 17.1 • GROMACS 5.0.4 (GPU/CUDA) • OpenMX • BQCD • Himeno • PyFR • CASTEP 16.1 • HOOMD Blue • Quantum ESPRESSO 4.1.2 • CESM • LAMMPS • Quantum ESPRESSO 5.1.1 • CP2K • LAMMPS-KOKKOS • Quantum ESPRESSO 5.3.0 • CPMD • LS-DYNA • WRF 3.2.1 • DL-POLY 4 • MrBayes • WRF 3.8 • ESI PAM-CRASH 2015.1 • NAMD For more information, visit: http://www.hpcadvisorycouncil.com/subgroups_hpc_works.php 3 HPC Advisory Council HPC Center HPE Apollo 6000 HPE ProLiant
    [Show full text]
  • The CECAM Electronic Structure Library and the Modular Software Development Paradigm
    The CECAM electronic structure library and the modular software development paradigm Cite as: J. Chem. Phys. 153, 024117 (2020); https://doi.org/10.1063/5.0012901 Submitted: 06 May 2020 . Accepted: 08 June 2020 . Published Online: 13 July 2020 Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O’Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, José M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, and Victor Wen-zhe Yu COLLECTIONS Paper published as part of the special topic on Electronic Structure SoftwareESS2020 This paper was selected as Featured This paper was selected as Scilight ARTICLES YOU MAY BE INTERESTED IN Recent developments in the PySCF program package The Journal of Chemical Physics 153, 024109 (2020); https://doi.org/10.1063/5.0006074 Electronic structure software The Journal of Chemical Physics 153, 070401 (2020); https://doi.org/10.1063/5.0023185 Siesta: Recent developments and applications The Journal of Chemical Physics 152, 204108 (2020); https://doi.org/10.1063/5.0005077 J. Chem. Phys. 153, 024117 (2020); https://doi.org/10.1063/5.0012901 153, 024117 © 2020 Author(s). The Journal ARTICLE of Chemical Physics scitation.org/journal/jcp The CECAM electronic structure library and the modular software development paradigm Cite as: J.
    [Show full text]
  • Package Name Software Description Project
    A S T 1 Package Name Software Description Project URL 2 Autoconf An extensible package of M4 macros that produce shell scripts to automatically configure software source code packages https://www.gnu.org/software/autoconf/ 3 Automake www.gnu.org/software/automake 4 Libtool www.gnu.org/software/libtool 5 bamtools BamTools: a C++ API for reading/writing BAM files. https://github.com/pezmaster31/bamtools 6 Biopython (Python module) Biopython is a set of freely available tools for biological computation written in Python by an international team of developers www.biopython.org/ 7 blas The BLAS (Basic Linear Algebra Subprograms) are routines that provide standard building blocks for performing basic vector and matrix operations. http://www.netlib.org/blas/ 8 boost Boost provides free peer-reviewed portable C++ source libraries. http://www.boost.org 9 CMake Cross-platform, open-source build system. CMake is a family of tools designed to build, test and package software http://www.cmake.org/ 10 Cython (Python module) The Cython compiler for writing C extensions for the Python language https://www.python.org/ 11 Doxygen http://www.doxygen.org/ FFmpeg is the leading multimedia framework, able to decode, encode, transcode, mux, demux, stream, filter and play pretty much anything that humans and machines have created. It supports the most obscure ancient formats up to the cutting edge. No matter if they were designed by some standards 12 ffmpeg committee, the community or a corporation. https://www.ffmpeg.org FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and 13 fftw complex data (as well as of even/odd data, i.e.
    [Show full text]
  • Lawrence Berkeley National Laboratory Recent Work
    Lawrence Berkeley National Laboratory Recent Work Title From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Permalink https://escholarship.org/uc/item/4sm897jh Journal Chemical reviews, 121(8) ISSN 0009-2665 Authors Kowalski, Karol Bair, Raymond Bauman, Nicholas P et al. Publication Date 2021-04-01 DOI 10.1021/acs.chemrev.0c00998 Peer reviewed eScholarship.org Powered by the California Digital Library University of California From NWChem to NWChemEx: Evolving with the computational chemistry landscape Karol Kowalski,y Raymond Bair,z Nicholas P. Bauman,y Jeffery S. Boschen,{ Eric J. Bylaska,y Jeff Daily,y Wibe A. de Jong,x Thom Dunning, Jr,y Niranjan Govind,y Robert J. Harrison,k Murat Keçeli,z Kristopher Keipert,? Sriram Krishnamoorthy,y Suraj Kumar,y Erdal Mutlu,y Bruce Palmer,y Ajay Panyala,y Bo Peng,y Ryan M. Richard,{ T. P. Straatsma,# Peter Sushko,y Edward F. Valeev,@ Marat Valiev,y Hubertus J. J. van Dam,4 Jonathan M. Waldrop,{ David B. Williams-Young,x Chao Yang,x Marcin Zalewski,y and Theresa L. Windus*,r yPacific Northwest National Laboratory, Richland, WA 99352 zArgonne National Laboratory, Lemont, IL 60439 {Ames Laboratory, Ames, IA 50011 xLawrence Berkeley National Laboratory, Berkeley, 94720 kInstitute for Advanced Computational Science, Stony Brook University, Stony Brook, NY 11794 ?NVIDIA Inc, previously Argonne National Laboratory, Lemont, IL 60439 #National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6373 @Department of Chemistry, Virginia Tech, Blacksburg, VA 24061 4Brookhaven National Laboratory, Upton, NY 11973 rDepartment of Chemistry, Iowa State University and Ames Laboratory, Ames, IA 50011 E-mail: [email protected] 1 Abstract Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems.
    [Show full text]
  • Virt&L-Comm.3.2012.1
    Virt&l-Comm.3.2012.1 A MODERN APPROACH TO AB INITIO COMPUTING IN CHEMISTRY, MOLECULAR AND MATERIALS SCIENCE AND TECHNOLOGIES ANTONIO LAGANA’, DEPARTMENT OF CHEMISTRY, UNIVERSITY OF PERUGIA, PERUGIA (IT)* ABSTRACT In this document we examine the present situation of Ab initio computing in Chemistry and Molecular and Materials Science and Technologies applications. To this end we give a short survey of the most popular quantum chemistry and quantum (as well as classical and semiclassical) molecular dynamics programs and packages. We then examine the need to move to higher complexity multiscale computational applications and the related need to adopt for them on the platform side cloud and grid computing. On this ground we examine also the need for reorganizing. The design of a possible roadmap to establishing a Chemistry Virtual Research Community is then sketched and some examples of Chemistry and Molecular and Materials Science and Technologies prototype applications exploiting the synergy between competences and distributed platforms are illustrated for these applications the middleware and work habits into cooperative schemes and virtual research communities (part of the first draft of this paper has been incorporated in the white paper issued by the Computational Chemistry Division of EUCHEMS in August 2012) INTRODUCTION The computational chemistry (CC) community is made of individuals (academics, affiliated to research institutions and operators of chemistry related companies) carrying out computational research in Chemistry, Molecular and Materials Science and Technology (CMMST). It is to a large extent registered into the CC division (DCC) of the European Chemistry and Molecular Science (EUCHEMS) Society and is connected to other chemistry related organizations operating in Chemical Engineering, Biochemistry, Chemometrics, Omics-sciences, Medicinal chemistry, Forensic chemistry, Food chemistry, etc.
    [Show full text]