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GROMACS 1.3.0
pts/gromacs-1.3.0
- 14 April 2020 -
Update against gromacs 2020.1 upstream.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v9.6.0m3--> <PhoronixTestSuite> <Downloads> <Package> <URL>http://ftp.gromacs.org/pub/gromacs/gromacs-2020.1.tar.gz</URL> <MD5>1c1b5c0f904d4eac7e3515bc01ce3781</MD5> <SHA256>e1666558831a3951c02b81000842223698016922806a8ce152e8f616e29899cf</SHA256> <FileName>gromacs-2020.1.tar.gz</FileName> <FileSize>29153989</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-2020.1.tar.gz tar -xf water_GMX50_bare.tar.gz mkdir build cd build cmake ../gromacs-2020.1 -DGMX_OPENMP=OFF -DGMX_MPI=ON -DGMX_GPU=OFF -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 unset OMP_NUM_THREADS cd water-cut1.0_GMX50_bare/1536 rm -f *bench.tpr* mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/build/bin/gmx_mpi grompp -f pme.mdp -o bench.tpr mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/build/bin/gmx_mpi mdrun -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr > \$LOG_FILE 2>&1 echo \$? > ~/test-exit-status" > gromacs chmod +x gromacs
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v9.6.0m3--> <PhoronixTestSuite> <ResultsParser> <OutputTemplate>Performance: #_RESULT_# 3.682</OutputTemplate> <LineHint>Performance:</LineHint> </ResultsParser> </PhoronixTestSuite>
test-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v9.6.0m3--> <PhoronixTestSuite> <TestInformation> <Title>GROMACS</Title> <AppVersion>2020.1</AppVersion> <Description>The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing on the CPU with the water_GMX50 data.</Description> <ResultScale>Ns Per Day</ResultScale> <Proportion>HIB</Proportion> <SubTitle>Water Benchmark</SubTitle> <TimesToRun>3</TimesToRun> </TestInformation> <TestProfile> <Version>1.3.0</Version> <SupportedPlatforms>Linux, BSD</SupportedPlatforms> <SoftwareType>Benchmark</SoftwareType> <TestType>System</TestType> <License>Free</License> <Status>Verified</Status> <ExternalDependencies>build-utilities, cmake, openmpi-development</ExternalDependencies> <EnvironmentSize>1100</EnvironmentSize> <ProjectURL>http://www.gromacs.org/</ProjectURL> <InternalTags>SMP, MPI</InternalTags> <Maintainer>Michael Larabel</Maintainer> </TestProfile> </PhoronixTestSuite>