LAMMPS Molecular Dynamics Simulator 1.1.0

pts/lammps-1.1.0 - 10 January 2020 - Update against latest upstream lammps and other improvements to the script.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.2.1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/lammps/lammps/archive/patch_9Jan2020.tar.gz</URL>
      <MD5>1586513dbd8d11c5912ac1c691df3ed1</MD5>
      <SHA256>f2fd24f6c10837801f490913d73f672ec7c6becda08465d7e834a2bfbe3d7cd6</SHA256>
      <FileName>lammps-patch_9Jan2020.tar.gz</FileName>
      <FileSize>108302610</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf lammps-patch_9Jan2020.tar.gz
cd lammps-patch_9Jan2020/
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
make -j $NUM_CPU_CORES
echo $? > ~/install-exit-status

cd ~/
cat>lammps<<EOT
#!/bin/sh
cd lammps-patch_9Jan2020/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 v9.2.1-->
<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 v9.2.1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>LAMMPS Molecular Dynamics Simulator</Title>
    <AppVersion>9Jan2020</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>1.1.0</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>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>