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LAMMPS Molecular Dynamics Simulator 1.3.0
pts/lammps-1.3.0
- 29 October 2020 -
Update against LAMMPS 29Oct2020.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.0.1--> <PhoronixTestSuite> <Downloads> <Package> <URL>https://github.com/lammps/lammps/archive/stable_29Oct2020.tar.gz</URL> <MD5>3aea2ad1b8d0525db9e490ebddc06f59</MD5> <SHA256>759705e16c1fedd6aa6e07d028cc0c78d73c76b76736668420946a74050c3726</SHA256> <FileName>lammps-stable_29Oct2020.tar.gz</FileName> <FileSize>127074024</FileSize> </Package> <Package> <URL>http://www.hecbiosim.ac.uk/lammps-benchmarks/send/2-software/10-lammps-bench</URL> <MD5>65c3b50b77688611e92fcff330e27e48</MD5> <SHA256>485e0615a5422f7c0f48860bfc606485348f92fd1ffe4ad05a23d6e8850ad84b</SHA256> <FileName>lammps-hecbiosim-1.tar.gz</FileName> <FileSize>428900129</FileSize> </Package> </Downloads> </PhoronixTestSuite>
install.sh
#!/bin/sh rm -rf lammps-stable_29Oct2020/ tar -xf lammps-stable_29Oct2020.tar.gz cd lammps-stable_29Oct2020/ mkdir b cd b cmake ../cmake/ -DCMAKE_BUILD_TYPE=Release -DPKG_MOLECULE=1 -DPKG_KSPACE=1 -DPKG_RIGID=1 -DPKG_GRANULAR=1 -DPKG_MANYBODY=1 -DBUILD_OMP=OFF make -j $NUM_CPU_CORES echo $? > ~/install-exit-status cd ~/ tar -xf lammps-hecbiosim-1.tar.gz mv lammps/20k-atoms/benchmark.data lammps-stable_29Oct2020/bench/benchmark.data mv lammps/20k-atoms/benchmark.in lammps-stable_29Oct2020/bench/benchmark_20k_atoms.in rm -rf lammps cat>lammps<<EOT #!/bin/sh cd lammps-stable_29Oct2020/bench/ mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ../b/lmp < \$@ > \$LOG_FILE 2>&1 echo \$? > ~/test-exit-status EOT chmod +x lammps
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.0.1--> <PhoronixTestSuite> <ResultsParser> <OutputTemplate>Performance: #_RESULT_# ns/day, 3.475 hours/ns, 39.968 timesteps/s</OutputTemplate> </ResultsParser> </PhoronixTestSuite>
test-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.0.1--> <PhoronixTestSuite> <TestInformation> <Title>LAMMPS Molecular Dynamics Simulator</Title> <AppVersion>29Oct2020</AppVersion> <Description>LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.</Description> <ResultScale>ns/day</ResultScale> <Proportion>HIB</Proportion> <TimesToRun>3</TimesToRun> </TestInformation> <TestProfile> <Version>1.3.0</Version> <SupportedPlatforms>Linux, Solaris, BSD</SupportedPlatforms> <SoftwareType>Scientific</SoftwareType> <TestType>Processor</TestType> <License>Free</License> <Status>Verified</Status> <ExternalDependencies>fortran-compiler, openmpi-development, fftw3-development, cmake, build-utilities</ExternalDependencies> <EnvironmentSize>555</EnvironmentSize> <ProjectURL>http://lammps.sandia.gov/</ProjectURL> <Maintainer>Michael Larabel</Maintainer> </TestProfile> <TestSettings> <Option> <DisplayName>Model</DisplayName> <Identifier>run-model</Identifier> <Menu> <Entry> <Name>Rhodopsin Protein</Name> <Value>in.rhodo</Value> <Message>Small input, runs very quickly on modern hardware.</Message> </Entry> <Entry> <Name>20k Atoms</Name> <Value>benchmark_20k_atoms.in</Value> <Message>A larger input for large core-count systems.</Message> </Entry> </Menu> </Option> </TestSettings> </PhoronixTestSuite>