The State of Accelerated Applications. Michael Feldman

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1 The State of Accelerated Applications Michael Feldman

2 Accelerator Market in HPC Nearly half of all new HPC systems deployed incorporate accelerators Accelerator hardware performance has been advancing rapidly; multi-teraflops devices in market today Principal limitation is extracting that performance in software; accelerated applications are the key

3 Research Report on GPU Applications HPC Application Support For GPU Computing Intersect360 Research, November, 2015 Identified top 50 HPC application packages revealed by our Site Census data Determined which had incorporated GPU acceleration Organized into major application domains

4 GPU Acceleration in Top 25 Applications Gaussian - Gaussian Under Development ANSYS - Fluent Accelerated Gromacs.org - GROMACS 93 3 Accelerated Dassault Systemes - SIMULIA Abaqus 91 4 Accelerated U of Illinois, UC - NAMD 75 5 Accelerated NCAR - WRF 72 6 Accelerated U of Vienna - VASP 68 7 Accelerated* OpenFoam Foundation - OpenFOAM 54 8 Accelerated LSTC - LS-DYNA 53 9 Accelerated AmberMD.org - AMBER Accelerated NCBI - BLAST No PNNL - NWChem Accelerated Iowa State University - GAMESS Under Development Quantum-espresso.org - Quantum ESPRESSO Accelerated Sandia Nat Lab - LAMMPS Accelerated ANSYS - CFX No Exelis - IDL Accelerated MSC Software - NASTRAN Accelerated CD-adapco - Star-CD No Schrodinger - Schrodinger Accelerated NCAR - CCSM No COMSOL - COMSOL No ANSYS - ANSYS Mechancial Accelerated Charmm.org - CHARMM Accelerated CD-adapco - Star-CCM No

5 GPU Acceleration in Chemical Research Gaussian - Gaussian Under Development Gromacs.org - GROMACS 93 3 Accelerated U of Illinois, UC - NAMD 75 5 Accelerated U of Vienna - VASP 68 7 Accelerated* AmberMD.org - AMBER Accelerated PNNL - NWChem Accelerated Iowa State University - GAMESS Under Development Sandia Nat Lab - LAMMPS Accelerated Schrodinger - Schrodinger Accelerated Charmm.org - CHARMM Accelerated CP2K.org - CP2k Accelerated Q-Chem - Q-Chem 8 33 Accelerated SCM - ADF 6 40 Accelerated Dassault Systemes - Accelrys Materials Studio 6 42 No GROMACS GPU acceleration now a core part of the code. Code is typically three to five times faster compared to GROMACS running on all cores of typical desktop.

6 GPU Accelerated Molecular Dynamics of Carbohydrate Binding to a Protein

7 GPU Acceleration in Fluid Dynamics ANSYS - Fluent Accelerated OpenFoam Foundation - OpenFOAM 54 8 Accelerated ANSYS - CFX No CD-adapco - Star-CD No CD-adapco - Star-CCM No Tecplot, Inc. - Tecplot 6 39 Accelerated NASA - Overflow 6 44 No Metacomp - CFD No Using Fluent s GPU acceleration for a Formula 1 car simulation decreased time-to-result by a factor of 2.1 using 32 Tesla K40 GPUs compared to a CPU only execution using 160 cores.

8 GPU Acceleration in Structural Analysis Dassault Systemes - SIMULIA Abaqus 91 4 Accelerated LSTC - LS-DYNA 53 9 Accelerated MSC Software - NASTRAN Accelerated COMSOL - COMSOL No ANSYS - ANSYS Mechancial Accelerated Altair Engineering - HyperWorks 6 49 Accelerated Abaqus delivers a 1.3x to 1.45x speed-up with its GPUaccelerated solver using two GPUs, against a 16-CPU base.

9 GPU Acceleration in Environmental Modeling NCAR - WRF 72 6 Accelerated NCAR - CCSM No Terraspark - Insight Earth 7 35 Accelerated CMOP - SELFE 7 38 No U of Massachusetts - FVCOM 5 50 No NOAA says a single Tesla K40 GPU enabled a 2x performance speed-up of the WRF WSM5 microphysics model compared to execution on dual Xeon Ivy-Bridge platform

10 GPU Acceleration in Geophysics Terraspark - Insight Earth 7 35 Accelerated CIG - Specfem3d 6 45 Accelerated According to geoscience company CGG, an NVIDIA GPU will speed up Terraspark s Insight Earth seismic interpretation code by a factor of 50, compared to an 8-core CPU-based system. Scalable performance possible as more cards are added

11 GPU Acceleration in Visualization Exelis - IDL Accelerated Kitware - ParaView 9 28 Accelerated LLNL - VisIT 8 34 Accelerated Kitware - VTK 6 46 Accelerated Exelis s CUDA-accelerated IDL can provide a 50x to 100x reduction in the time required to process large imagery.

12 GPU Acceleration in Physics Quantum-espresso.org - Quantum ESPRESSO Accelerated USQCD.org - MILC 8 29 Accelerated CERN - CMSSW 8 30 Accelerated USQCD.org - CHROMA 6 41 Accelerated Abinit.org - ABINIT 6 43 Accelerated Open Source - Nbody 6 48 Accelerated Quantum ESPRESSO, an open-source code for electronicstructure calculations and nanoscale materials modeling, delivers 4x to 8x speed-up over an 8-core CPU implementation.

13 GPU Acceleration in Biosciences NCBI - BLAST No Thermo Scientific - Sequest 9 27 No Scripps Research Institute - AutoDock 8 31 No Open Source - MrBayes 8 32 No Open Source - Galaxy 7 36 No Illumina - Casava 7 37 No No official GPU ports of top bioscience codes. However, successful GPU-accelerated versions for BLAST, AutoDock, and MyBayes exist in the research community.

14 Report Available HPC Application Support For GPU Computing Intersect360 Research, November, 2015 Available as free download on our website, Intersect360.com

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