LAMMPS Molecular Dynamics Simulator 1.0.0

pts/lammps-1.0.0 - 10 June 2012 - Initial commit of the MPI LAMMPS program from the Sandia National Laboratories.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v4.0.0m3 (Suldal)-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://asc.llnl.gov/sequoia/benchmarks/lammps-22Jun07_v1.0.tgz</URL>
      <MD5>3c9ac8e8081dbb5b4200fe50588706dc</MD5>
      <FileName>lammps-22Jun07_v1.0.tgz</FileName>
      <FileSize>16742242</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xzvf lammps-22Jun07_v1.0.tgz
cd lammps-22Jun07/src/
make debian
echo $? > ~/install-exit-status
cp lmp_debian ../bench

cd ~/

cat>lammps<<EOT
#!/bin/sh
cd ~/lammps-22Jun07/bench/
mpirun -np \$NUM_CPU_CORES lmp_debian < \$@ > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
EOT
chmod +x lammps

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v4.0.0m3 (Suldal)-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate>Loop time of #_RESULT_# on 1 procs for 100 steps with 32000 atoms
</OutputTemplate>
    <LineHint>Loop time</LineHint>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v4.0.0m3 (Suldal)-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>LAMMPS Molecular Dynamics Simulator</Title>
    <AppVersion>1.0</AppVersion>
    <Description>LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.</Description>
    <ResultScale>Loop Time</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>3</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.0.0</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, build-utilities</ExternalDependencies>
    <EnvironmentSize>87</EnvironmentSize>
    <ProjectURL>http://lammps.sandia.gov/</ProjectURL>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Test</DisplayName>
      <Identifier>run-test</Identifier>
      <Menu>
        <Entry>
          <Name>Rhodopsin Protein</Name>
          <Value>in.rhodo</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>