Tests
Suites
Latest Results
Search
Register
Login
Popular Tests
Timed Linux Kernel Compilation
SVT-AV1
7-Zip Compression
Stockfish
x265
FFmpeg
Newest Tests
LiteRT
WarpX
Epoch
Valkey
Whisperfile
XNNPACK
Recently Updated Tests
ASTC Encoder
SVT-AV1
Unvanquished
Primesieve
XNNPACK
oneDNN
New & Recently Updated Tests
Recently Updated Suites
Database Test Suite
Machine Learning
Steam
New & Recently Updated Suites
Component Benchmarks
CPUs / Processors
GPUs / Graphics
OpenGL
Disks / Storage
Motherboards
File-Systems
Operating Systems
OpenBenchmarking.org
Corporate / Organization Info
Bug Reports / Feature Requests
GROMACS 1.9.0
pts/gromacs-1.9.0
- 16 February 2024 -
Update against GROMACS 2024 upstream.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.4--> <PhoronixTestSuite> <Downloads> <Package> <URL>http://ftp.gromacs.org/gromacs/gromacs-2024.tar.gz</URL> <MD5>6fd5bedba9f84e5b397b4cbe5720ae1e</MD5> <SHA256>04d226d52066a8bc3a42e00d6213de737b4ec292e26703065924ff01956801e2</SHA256> <FileName>gromacs-2024.tar.gz</FileName> <FileSize>42455653</FileSize> </Package> <Package> <URL>http://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-2024.tar.gz tar -xf water_GMX50_bare.tar.gz mkdir mpi-build cd mpi-build cmake ../gromacs-2024 -DGMX_OPENMP=OFF -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=ON make -j $NUM_CPU_CORES echo $? > ~/install-exit-status echo "#!/bin/sh mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/mpi-build/bin/gmx_mpi grompp -f pme.mdp -o bench.tpr mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/mpi-build/bin/gmx_mpi mdrun -resethway -npme 0 -notunepme -noconfout -nsteps 1000 -v -s bench.tpr " > run-gromacs chmod +x run-gromacs cd ~ mkdir cuda-build if ! which nvcc >/dev/null 2>&1 ; then if [ -d /usr/local/cuda ] then export LD_LIBRARY_PATH=/usr/local/cuda/lib64/:$LD_LIBRARY_PATH export PATH=/usr/local/cuda/bin/:$PATH fi fi if which nvcc >/dev/null 2>&1 ; then cd cuda-build cmake ../gromacs-2024 -DGMX_MPI=OFF -DGMX_OPENMP=ON -DGMX_GPU=CUDA -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_BUILD_TYPE=Release -DBUILD_SHARED_LIBS=ON make -j $NUM_CPU_CORES echo "#!/bin/sh \$HOME/cuda-build/bin/gmx grompp -f pme.mdp \$HOME/cuda-build/bin/gmx mdrun -resethway -noconfout -nsteps 4000 -v -pin on -nb gpu " > run-gromacs chmod +x run-gromacs cd ~ fi echo "#!/bin/sh unset OMP_NUM_THREADS cd \$2 rm -f *bench.tpr* \$HOME/\$1/run-gromacs > \$LOG_FILE 2>&1 echo \$? > ~/test-exit-status" > gromacs chmod +x gromacs
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.4--> <PhoronixTestSuite> <ResultsParser> <OutputTemplate>Performance: #_RESULT_# 3.682</OutputTemplate> <LineHint>Performance:</LineHint> </ResultsParser> </PhoronixTestSuite>
test-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.4--> <PhoronixTestSuite> <TestInformation> <Title>GROMACS</Title> <AppVersion>2024</AppVersion> <Description>The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds.</Description> <ResultScale>Ns Per Day</ResultScale> <Proportion>HIB</Proportion> <SubTitle>Water Benchmark</SubTitle> <TimesToRun>3</TimesToRun> </TestInformation> <TestProfile> <Version>1.9.0</Version> <SupportedPlatforms>Linux, BSD, MacOSX</SupportedPlatforms> <SoftwareType>Benchmark</SoftwareType> <TestType>System</TestType> <License>Free</License> <Status>Verified</Status> <ExternalDependencies>build-utilities, cmake, openmpi-development</ExternalDependencies> <EnvironmentSize>1100</EnvironmentSize> <ProjectURL>https://www.gromacs.org/</ProjectURL> <RepositoryURL>https://github.com/gromacs/gromacs</RepositoryURL> <InternalTags>SMP, MPI</InternalTags> <Maintainer>Michael Larabel</Maintainer> </TestProfile> <TestSettings> <Option> <DisplayName>Implementation</DisplayName> <Identifier>implementation</Identifier> <Menu> <Entry> <Name>MPI CPU</Name> <Value>mpi-build</Value> </Entry> <Entry> <Name>NVIDIA CUDA GPU</Name> <Value>cuda-build</Value> </Entry> </Menu> </Option> <Option> <DisplayName>Input</DisplayName> <Identifier>input</Identifier> <Menu> <Entry> <Name>water_GMX50_bare</Name> <Value>water-cut1.0_GMX50_bare/1536</Value> </Entry> </Menu> </Option> </TestSettings> </PhoronixTestSuite>