CP2K Molecular Dynamics 1.0.0

pts/cp2k-1.0.0 - 15 June 2019 - Initial commit of P2K molecular dynamics software package.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v8.8.1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v6.1.0/cp2k-6.1-Linux-x86_64.ssmp</URL>
      <MD5>8709f4978bbdfb5737923fa1f1eb8849</MD5>
      <SHA256>6ca3b5ae8856747671cca16c02028fe6656a52bb3eb9f47b8957318fb4984751</SHA256>
      <FileName>cp2k-6.1-Linux-x86_64.ssmp</FileName>
      <FileSize>112514696</FileSize>
    </Package>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v6.1.0/cp2k-6.1.tar.bz2</URL>
      <MD5>573a4de5a0ee2aaabb213e04543cb10f</MD5>
      <SHA256>af803558e0a6b9e9d9ce8a3ab955ba32bacd179922455424e061c82c9fefa34b</SHA256>
      <FileName>cp2k-6.1.tar.bz2</FileName>
      <FileSize>55139278</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

chmod +x cp2k-6.1-Linux-x86_64.ssmp
tar -xjf cp2k-6.1.tar.bz2

echo "#!/bin/sh
./cp2k-6.1-Linux-x86_64.ssmp -i cp2k-6.1/tests/Fist/benchmark/fayalite.inp > \$LOG_FILE 2>&1" > cp2k
chmod +x cp2k

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v8.8.1-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate> CP2K                                 1  1.0    0.035    0.035  662.239  #_RESULT_#</OutputTemplate>
    <LineBeforeHint>MAXIMUM  AVERAGE  MAXIMUM</LineBeforeHint>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v8.8.1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>CP2K Molecular Dynamics</Title>
    <AppVersion>6.1</AppVersion>
    <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently makes use of the OpenMP implementation and using the Fayalite-FIST molecular dynamics run and measures the total time to complete.</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <SubTitle>Fayalite-FIST Data</SubTitle>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.0.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Benchmark</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <SupportedArchitectures>x86_64</SupportedArchitectures>
    <EnvironmentSize>112</EnvironmentSize>
    <ProjectURL>https://www.cp2k.org/</ProjectURL>
    <InternalTags>SMP, OpenMP</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
</PhoronixTestSuite>