68 Nwchem PPTs View free & download

Performance and Productivity: NWChem PowerPoint PPT Presentation

Performance and Productivity: NWChem - NWChem is funded by the U.S. Department of Energy, Office of Science, Office of ... and the Center for Computational Sciences at Oak Ridge National Laboratory under ...

NWChem is funded by the U.S. Department of Energy, Office of Science, Office of ... and the Center for Computational Sciences at Oak Ridge National Laboratory under ...

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Evolution of Computational Approaches in NWChem PowerPoint PPT Presentation

Evolution of Computational Approaches in NWChem - A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

A choice of state-of-the-art minimizers. Overview of NWChem: classical molecular dynamics ... Calculations of cytosine base in DNA, Valiev et al., JCP 125 ...

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Computational Chemistry for Large Numbers of Processors PowerPoint PPT Presentation

Computational Chemistry for Large Numbers of Processors - Scaling to New Heights Workshop, May 20-21 ... Theresa Windus. NWChem task leader. U.S. ... Parallel Programming Model. Non-uniform memory access - NUMA ...

Scaling to New Heights Workshop, May 20-21 ... Theresa Windus. NWChem task leader. U.S. ... Parallel Programming Model. Non-uniform memory access - NUMA ...

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Very large-scale computations of the free energies of eight low-lying structures of arginine in the gas phase PowerPoint PPT Presentation

Very large-scale computations of the free energies of eight low-lying structures of arginine in the gas phase - Very large-scale computations of the free energies of eight low-lying structures of arginine in the gas phase Robert J. Gdanitz NC A&T State University

Very large-scale computations of the free energies of eight low-lying structures of arginine in the gas phase Robert J. Gdanitz NC A&T State University

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Chapter 4 Methods in Molecular Modelling PowerPoint PPT Presentation

Chapter 4 Methods in Molecular Modelling - Chapter 4 Methods in Molecular Modelling 01403345 Piti Treesukol * Optimization Procedure Specify Initial Structure (R) Guess Wave Function Adjust (R,r) Determine E(R ...

Chapter 4 Methods in Molecular Modelling 01403345 Piti Treesukol * Optimization Procedure Specify Initial Structure (R) Guess Wave Function Adjust (R,r) Determine E(R ...

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Providing Scientific Software as a Service in Consideration of Service Level Agreements PowerPoint PPT Presentation

Providing Scientific Software as a Service in Consideration of Service Level Agreements - ... (2), Julia Nieh rster(3), Jens Kr ger(2), Brigitta Els sser(2), Lars Packschies(4) (1) Paderborn Center for Parallel Computing, Universit t Paderborn, Germany ...

... (2), Julia Nieh rster(3), Jens Kr ger(2), Brigitta Els sser(2), Lars Packschies(4) (1) Paderborn Center for Parallel Computing, Universit t Paderborn, Germany ...

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Multiresolution Adaptive Numerical Scientific Simulation PowerPoint PPT Presentation

Multiresolution Adaptive Numerical Scientific Simulation - This research was performed in part using ... Bert deJong, Mahin Hackler, Karol Kowalski, Lisa Pollack, Tjerk Straatsma, Marat Valiev, ...

This research was performed in part using ... Bert deJong, Mahin Hackler, Karol Kowalski, Lisa Pollack, Tjerk Straatsma, Marat Valiev, ...

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Computational Chemistry Software at TACC and The GridChem Computational Chemistry Grid PowerPoint PPT Presentation

Computational Chemistry Software at TACC and The GridChem Computational Chemistry Grid - Molecular dynamics (force field includes AMBER, GROMOS, CHARMM) Coupled QM/MM dynamics ... Force field: CHARMM19, CHARMM22, CHARMM27, Amber, OPLS, Gromacs ...

Molecular dynamics (force field includes AMBER, GROMOS, CHARMM) Coupled QM/MM dynamics ... Force field: CHARMM19, CHARMM22, CHARMM27, Amber, OPLS, Gromacs ...

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Outline - Image Registration is the process of determining a spatial transformation that ... Cartography. Computer Vision. Image Guided Surgery. Brain Mapping ...

Image Registration is the process of determining a spatial transformation that ... Cartography. Computer Vision. Image Guided Surgery. Brain Mapping ...

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HPC R -

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Personal Perspectives on Virtual Laboratory of Computational Chemistry PowerPoint PPT Presentation

Personal Perspectives on Virtual Laboratory of Computational Chemistry - University of North Carolina, 1996, Advisor Robert G. Parr. M.Sc. ... University of North Carolina, 1996-1998, Advisor R.G. Parr. Present Position: ...

University of North Carolina, 1996, Advisor Robert G. Parr. M.Sc. ... University of North Carolina, 1996-1998, Advisor R.G. Parr. Present Position: ...

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Applications of SCC-DFTB method in important chemical systems PowerPoint PPT Presentation

Applications of SCC-DFTB method in important chemical systems - Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...

Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...

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Inelastic Subproject Report B. Fultz, Caltech PowerPoint PPT Presentation

Inelastic Subproject Report B. Fultz, Caltech - Single crystals using UB matrix. Fits to noisy dispersive information ... Most of the large science packages have been tested. ...

Single crystals using UB matrix. Fits to noisy dispersive information ... Most of the large science packages have been tested. ...

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Edoardo Apr - Part of this work is funded by the U.S. Department of Energy, Office of Advanced ... CP only: very fast 'box grid' implementation. ...

Part of this work is funded by the U.S. Department of Energy, Office of Advanced ... CP only: very fast 'box grid' implementation. ...

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Scalable Molecular Dynamics PowerPoint PPT Presentation

Scalable Molecular Dynamics - Laboratory Fellow and Associate Division Director. Computational Biology and Bioinformatics ... Shewanella alga: Fe, Cr, Co, Mn, U. Shewanella amazonensis: Fe, Mn, S ...

Laboratory Fellow and Associate Division Director. Computational Biology and Bioinformatics ... Shewanella alga: Fe, Cr, Co, Mn, U. Shewanella amazonensis: Fe, Mn, S ...

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Nanoscale Science PowerPoint PPT Presentation

Nanoscale Science - Improved control of chemical binding sites on QD. 1D QD Array Synthesis ... covalently bond inorganic nanoparticles to duplex DNA in a programmable fashion. ...

Improved control of chemical binding sites on QD. 1D QD Array Synthesis ... covalently bond inorganic nanoparticles to duplex DNA in a programmable fashion. ...

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Constructing a Performance Database for LargeScale Quantum Chemistry Packages PowerPoint PPT Presentation

Constructing a Performance Database for LargeScale Quantum Chemistry Packages - Three Major QC Software Packages ... IF applied to smaller packages ... Large number of quantum chemistry computations available in each QC packages ...

Three Major QC Software Packages ... IF applied to smaller packages ... Large number of quantum chemistry computations available in each QC packages ...

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Getting Connected with Campus Computing PowerPoint PPT Presentation

Getting Connected with Campus Computing - Download FREE Symantec anti-virus software from the IT Helpdesk. www.olemiss.edu/online/av ... Free hands-on workshops & help sessions in Weir 107 ...

Download FREE Symantec anti-virus software from the IT Helpdesk. www.olemiss.edu/online/av ... Free hands-on workshops & help sessions in Weir 107 ...

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Aluminum Nanoparticles: Energetics, Structure, and Chemical Imaging at 0 K and Finite Temperature PowerPoint PPT Presentation

Aluminum Nanoparticles: Energetics, Structure, and Chemical Imaging at 0 K and Finite Temperature - Other oblate spheroids: Hockey puck: L = 0.600. Earth: L = 0.997. Prolates: 3 L 1 ... Oblates: 0 L 1. L definition from. Mingos, McGrady, Rohl (1992) 1.0 ...

Other oblate spheroids: Hockey puck: L = 0.600. Earth: L = 0.997. Prolates: 3 L 1 ... Oblates: 0 L 1. L definition from. Mingos, McGrady, Rohl (1992) 1.0 ...

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Mark%20L.%20Green,%20Ph.D. PowerPoint PPT Presentation

Mark%20L.%20Green,%20Ph.D. - Mark L' Green, Ph'D'

Mark L' Green, Ph'D'

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Technologies and Tools for High-Performance Distributed Computing PowerPoint PPT Presentation

Technologies and Tools for High-Performance Distributed Computing - Some uses of TOPS solver software. TOPS posters: what to find Tues. aft. ... reporting here; please see our eight posters Tue. and seven 2-pagers on-line ...

Some uses of TOPS solver software. TOPS posters: what to find Tues. aft. ... reporting here; please see our eight posters Tue. and seven 2-pagers on-line ...

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The National Nanotechnology Infrastructure Network: Synergy between Experiment and Computation - The National Nanotechnology Infrastructure Network: Synergy between Experiment and Computation

The National Nanotechnology Infrastructure Network: Synergy between Experiment and Computation

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Brief presentation of Earth Simulation Center PowerPoint PPT Presentation

Brief presentation of Earth Simulation Center - Highly parallel vector supercomputer of the distributed-memory type. 640 Processor nodes (PNs) ... Daewoo Lee. CS610. Terascale Cluster: System X ...

Highly parallel vector supercomputer of the distributed-memory type. 640 Processor nodes (PNs) ... Daewoo Lee. CS610. Terascale Cluster: System X ...

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Identifying specific interstellar PAHs PowerPoint PPT Presentation

Identifying specific interstellar PAHs - A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

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What is MCSR PowerPoint PPT Presentation

What is MCSR - Why Does Mississippi Need Supercomputers? What Kinds of Research? What Kinds of Instruction? ... Threads coordinate/communicate results via shared memory variables ...

Why Does Mississippi Need Supercomputers? What Kinds of Research? What Kinds of Instruction? ... Threads coordinate/communicate results via shared memory variables ...

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Irish Centre for High-End PowerPoint PPT Presentation

Irish Centre for High-End - Engineering software CFX, Abaqus, Marc, Patran Computational chemistry / materials sciences / life sciences Amber, (MPI-)BLAST, Charmm, CPMD, Crystal, DLPoly ...

Engineering software CFX, Abaqus, Marc, Patran Computational chemistry / materials sciences / life sciences Amber, (MPI-)BLAST, Charmm, CPMD, Crystal, DLPoly ...

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Introduction%20to%20Computational%20Quantum%20Chemistry PowerPoint PPT Presentation

Introduction%20to%20Computational%20Quantum%20Chemistry - Introduction to Computational Quantum Chemistry. Ben Shepler. Chem. 334. Spring 2006 ... Group R thlisberger. Get your paper and pencil ready...

Introduction to Computational Quantum Chemistry. Ben Shepler. Chem. 334. Spring 2006 ... Group R thlisberger. Get your paper and pencil ready...

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1. CMU MRSEC Outreach Activities PowerPoint PPT Presentation

1. CMU MRSEC Outreach Activities - Microstructural Evolution Based on Fundamental Interfacial ... Dipartimento di Scienze della Terra [Department of Earth Sciences, Milan University for Study] ...

Microstructural Evolution Based on Fundamental Interfacial ... Dipartimento di Scienze della Terra [Department of Earth Sciences, Milan University for Study] ...

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Managing Linux Clusters with Rocks Tim Carlson - PNNL tim@pnl.gov PowerPoint PPT Presentation

Managing Linux Clusters with Rocks Tim Carlson - PNNL tim@pnl.gov - Managing Linux Clusters with Rocks Tim Carlson - PNNL tim@pnl.gov Introduction Cluster Design The ins and outs of designing compute solutions for scientists Rocks ...

Managing Linux Clusters with Rocks Tim Carlson - PNNL tim@pnl.gov Introduction Cluster Design The ins and outs of designing compute solutions for scientists Rocks ...

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Quantum Chemistry at MCSR PowerPoint PPT Presentation

Quantum Chemistry at MCSR - Choose theoretical methods that provide a good balance of accuracy ... Exotic or cutting edge methods tend to be much more limited. Multi-reference, post-HF ...

Choose theoretical methods that provide a good balance of accuracy ... Exotic or cutting edge methods tend to be much more limited. Multi-reference, post-HF ...

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NAMD: Biomolecular Simulation on Thousands of Processors PowerPoint PPT Presentation

NAMD: Biomolecular Simulation on Thousands of Processors - NAMD: Biomolecular Simulation on Thousands of Processors James C. Phillips Gengbin Zheng Sameer Kumar Laxmikant Kale http://charm.cs.uiuc.edu Parallel Programming ...

NAMD: Biomolecular Simulation on Thousands of Processors James C. Phillips Gengbin Zheng Sameer Kumar Laxmikant Kale http://charm.cs.uiuc.edu Parallel Programming ...

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The Open Science Grid working on Data Intensive Science on a Shared Cyberinfrastructure through an Open Collaboration. PowerPoint PPT Presentation

The Open Science Grid working on Data Intensive Science on a Shared Cyberinfrastructure through an Open Collaboration. - June 2004, South Padre Island: First of its kind in the U.S. ... Second workshop: July 11 15, 2005, South Padre Island. 42 students, simpler physical setup ...

June 2004, South Padre Island: First of its kind in the U.S. ... Second workshop: July 11 15, 2005, South Padre Island. 42 students, simpler physical setup ...

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Technologies for Computational Science PowerPoint PPT Presentation

Technologies for Computational Science - Automatic Differentiation (AD): a technology for automatically augmenting ... Exploit sparsity (SparsLinC and/or coloring) Exploit parallelism ...

Automatic Differentiation (AD): a technology for automatically augmenting ... Exploit sparsity (SparsLinC and/or coloring) Exploit parallelism ...

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Scalable Scientific Applications Characteristics PowerPoint PPT Presentation

Scalable Scientific Applications Characteristics - Scalable Scientific Applications Characteristics & Future Directions Douglas B. Kothe And Richard Barrett, Ricky Kendall, Bronson Messer, Trey White

Scalable Scientific Applications Characteristics & Future Directions Douglas B. Kothe And Richard Barrett, Ricky Kendall, Bronson Messer, Trey White

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Clusters in Molecular Sciences Applications - Clusters in Molecular Sciences Applications

Clusters in Molecular Sciences Applications

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The Blue GeneL Supercomputer George Chiu - The Blue GeneL Supercomputer George Chiu

The Blue GeneL Supercomputer George Chiu

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Using TDDFT to help solve the astrophysical puzzle of interstellar PAHs: PowerPoint PPT Presentation

Using TDDFT to help solve the astrophysical puzzle of interstellar PAHs: - A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

A 'Very Small Grain' component of transiently heated carbonaceous particles was ... Vibronic structure of electronic transitions in the visible for PAHs in our ...

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Computational Chemistry Code on Rocks Clusters at UCSD PowerPoint PPT Presentation

Computational Chemistry Code on Rocks Clusters at UCSD - Cheap (no facilities infrastructure e.g CSC) ... Cheap (no specialized hardware, fast commodity processors) Cheap (lots of academic and systems freeware) ...

Cheap (no facilities infrastructure e.g CSC) ... Cheap (no specialized hardware, fast commodity processors) Cheap (lots of academic and systems freeware) ...

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Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 PowerPoint PPT Presentation

Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 - Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 Sudhakar Pamidighantam NCSA, University of Illinois at

Production Cyberenvironment for a A Computational Chemistry Grid PRAGMA13, NCSA 26 Sep 07 Sudhakar Pamidighantam NCSA, University of Illinois at

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Part III: Methods, this and that PowerPoint PPT Presentation

Part III: Methods, this and that - Molecular dynamics and self-assembled alkanethiol monolayer. Hai-Ping Cheng ... by the adsorption of a surfactant with a specific affinity of its headgroup to a ...

Molecular dynamics and self-assembled alkanethiol monolayer. Hai-Ping Cheng ... by the adsorption of a surfactant with a specific affinity of its headgroup to a ...

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Introduction to Computational Chemistry PowerPoint PPT Presentation

Introduction to Computational Chemistry - What is Computational Chemistry? Use of Computers to Help Solving ... Computational chemistry papers are also ... web sites about computational chemistry. ...

What is Computational Chemistry? Use of Computers to Help Solving ... Computational chemistry papers are also ... web sites about computational chemistry. ...

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Center for Programming Models for Scalable Parallel Computing PowerPoint PPT Presentation

Center for Programming Models for Scalable Parallel Computing - Common runtime substrates. Hummingbird CFD code by Andrew Johnson uses UPC ... Goal 1: Develop compilers/runtimes for petascale performance ...

Common runtime substrates. Hummingbird CFD code by Andrew Johnson uses UPC ... Goal 1: Develop compilers/runtimes for petascale performance ...

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Scalable%20Molecular%20Dynamics%20for%20Large%20Biomolecular%20Systems PowerPoint PPT Presentation

Scalable%20Molecular%20Dynamics%20for%20Large%20Biomolecular%20Systems - Was getting time for performance tuning runs on parallel machines. 50 ... Both include downloadable software. 53. Parallel Programming Laboratory. Funding: ...

Was getting time for performance tuning runs on parallel machines. 50 ... Both include downloadable software. 53. Parallel Programming Laboratory. Funding: ...

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Computational Chemistry Grid PowerPoint PPT Presentation

Computational Chemistry Grid - Consultant. du jour. Receive Response. Answer. Question? www.gridchem.org/consult. Allocations ... Client Access to HPC Systems is reasonable and my become popular. ...

Consultant. du jour. Receive Response. Answer. Question? www.gridchem.org/consult. Allocations ... Client Access to HPC Systems is reasonable and my become popular. ...

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High Performance Parallel Computing PowerPoint PPT Presentation

High Performance Parallel Computing - Parallel execution is achieved by generating multiple threads which execute in parallel ... statements executed in parallel among the various team threads ...

Parallel execution is achieved by generating multiple threads which execute in parallel ... statements executed in parallel among the various team threads ...

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Technologies and Tools for High-Performance Distributed Computing - DOE Science Grid. Middleware. Security and policy for group ... to set 'new paradigm' for other DOE programs. new 2003 nano science modeling ... to DOE ...

DOE Science Grid. Middleware. Security and policy for group ... to set 'new paradigm' for other DOE programs. new 2003 nano science modeling ... to DOE ...

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Introduction to the NERSC HPCF NERSC User Services PowerPoint PPT Presentation

Introduction to the NERSC HPCF NERSC User Services - Title: Introduction to NERSC NERSC User Services Author: Thomas M. DeBoni Last modified by: Thomas M. DeBoni Created Date: 5/9/2000 4:10:41 PM Document presentation ...

Title: Introduction to NERSC NERSC User Services Author: Thomas M. DeBoni Last modified by: Thomas M. DeBoni Created Date: 5/9/2000 4:10:41 PM Document presentation ...

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Enabling Scientific Applications with the Common Component Architecture PowerPoint PPT Presentation

Enabling Scientific Applications with the Common Component Architecture - Abstract interfaces facilitate reuse and interoperability of software ' ... Language Interoperability. Existing language interoperability approaches are 'point ...

Abstract interfaces facilitate reuse and interoperability of software ' ... Language Interoperability. Existing language interoperability approaches are 'point ...

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Russ Miller - Russ Miller

Russ Miller

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Overview of the Global Arrays Parallel Software Development Toolkit PowerPoint PPT Presentation

Overview of the Global Arrays Parallel Software Development Toolkit - PeIGS, Scalapack, SUMMA, Tao. example: to solve a linear system using LU factorization ... SUMMA Matrix Multiplication: Improvement over PBLAS/ScaLAPACK. Global ...

PeIGS, Scalapack, SUMMA, Tao. example: to solve a linear system using LU factorization ... SUMMA Matrix Multiplication: Improvement over PBLAS/ScaLAPACK. Global ...

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William R. Wiley Environmental Molecular Sciences Laboratory PowerPoint PPT Presentation

William R. Wiley Environmental Molecular Sciences Laboratory - Technical lead for Molecular Sciences Software Group and the ... user facility providing 'synergism between the physical, mathematical, and life sciences. ...

Technical lead for Molecular Sciences Software Group and the ... user facility providing 'synergism between the physical, mathematical, and life sciences. ...

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HPC At PNNL March 2004 PowerPoint PPT Presentation

HPC At PNNL March 2004 - Molecular Science Computing Facility ... Classical molecular dynamics of the LPS membrane of Pseudomonas aeruginosa and mineral ...

Molecular Science Computing Facility ... Classical molecular dynamics of the LPS membrane of Pseudomonas aeruginosa and mineral ...

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Some statistical mechanics PowerPoint PPT Presentation

Some statistical mechanics - From these we can predict, for example, binding FEs for drug design, FE pathways ... note that the sum in the denom truncates sharply -- we can only pack so many ...

From these we can predict, for example, binding FEs for drug design, FE pathways ... note that the sum in the denom truncates sharply -- we can only pack so many ...

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Diapositiva%201 PowerPoint PPT Presentation

Diapositiva%201 - 'Obtenci n te rica de la estructura de los materiales: Los c lculos ab initio' ... The FANTOM program. The FlexX program (protein-ligand docking) ...

'Obtenci n te rica de la estructura de los materiales: Los c lculos ab initio' ... The FANTOM program. The FlexX program (protein-ligand docking) ...

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NetworkBased Computing: Issues, Trends, and Challenges PowerPoint PPT Presentation

NetworkBased Computing: Issues, Trends, and Challenges - Disruptive technology has industry in panic. Huge demand for expertise in parallel systems ... I would be panicked if I were in industry. ...

Disruptive technology has industry in panic. Huge demand for expertise in parallel systems ... I would be panicked if I were in industry. ...

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Nwchem PowerPoint PPT Presentations