GROMACS 1.1.0

pts/gromacs-gpu-1.1.0 - 06 September 2020 - Update against 2020.03 upstream, add workaround for building with CUDA 11 due to compute_30 being dropped.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.0.0m1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>http://ftp.gromacs.org/pub/gromacs/gromacs-2020.3.tar.gz</URL>
      <MD5>c1b68f53f2d40d0af59779def64f1369</MD5>
      <SHA256>903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9</SHA256>
      <FileName>gromacs-2020.3.tar.gz</FileName>
      <FileSize>29143950</FileSize>
    </Package>
    <Package>
      <URL>ftp://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz</URL>
      <MD5>d843376d598299d6a209dae063157dc5</MD5>
      <SHA256>2219c10acb97787f80f6638132bad3ff2ca1e68600eef1bc8b89d9560e74c66a</SHA256>
      <FileName>water_GMX50_bare.tar.gz</FileName>
      <FileSize>138438061</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf gromacs-2020.3.tar.gz
tar -xf water_GMX50_bare.tar.gz

# Hack for fixing GROMACS 2020.3 with CUDA 11 to avoid build error
sed -i 's/compute_30,code=sm_30/compute_35,code=sm_35/g' gromacs-2020.3/cmake/gmxManageNvccConfig.cmake

mkdir build
cd build
cmake ../gromacs-2020.3 -DGMX_OPENMP=ON -DGMX_GPU=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_PREFER_STATIC_LIBS=ON -DCMAKE_BUILD_TYPE=Release
make -j $NUM_CPU_CORES
echo $? > ~/install-exit-status
cd ~

echo "#!/bin/sh

cd water-cut1.0_GMX50_bare/1536
\$HOME/build/bin/gmx grompp -f pme.mdp 
\$HOME/build/bin/gmx mdrun -resethway -noconfout -nsteps 4000 -v -pin on -nb gpu > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status" > gromacs-gpu
chmod +x gromacs-gpu

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.0.0m1-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>Performance:        #_RESULT_#        3.682</OutputTemplate>
    <LineHint>Performance:</LineHint>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.0.0m1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>GROMACS</Title>
    <AppVersion>2020.3</AppVersion>
    <Description>The CUDA version of the Gromacs molecular dynamics package.</Description>
    <ResultScale>Ns Per Day</ResultScale>
    <Proportion>HIB</Proportion>
    <SubTitle>Water Benchmark</SubTitle>
    <TimesToRun>3</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.1.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Benchmark</SoftwareType>
    <TestType>Graphics</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>build-utilities, cuda, cmake</ExternalDependencies>
    <EnvironmentSize>1100</EnvironmentSize>
    <ProjectURL>http://www.gromacs.org/</ProjectURL>
    <InternalTags>CUDA</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
</PhoronixTestSuite>