CP2K Molecular Dynamics 1.2.0

pts/cp2k-1.2.0 - 09 April 2021 - Update OMP handling, prep for allowing multiple input options.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.4.0m1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1-Linux-x86_64.ssmp</URL>
      <MD5>41a3784d4d43e9255a040ed5343cae74</MD5>
      <SHA256>3c536d50b87d459136e4e184cee2b71574aba07517db96962ae3b6ac5e33f8bc</SHA256>
      <FileName>cp2k-8.1-Linux-x86_64.ssmp</FileName>
      <FileSize>243855320</FileSize>
    </Package>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1.tar.bz2</URL>
      <MD5>7b3738d11cbe5ff6e375fd5ff29024ae</MD5>
      <SHA256>7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772</SHA256>
      <FileName>cp2k-8.1.tar.bz2</FileName>
      <FileSize>79326281</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

chmod +x cp2k-8.1-Linux-x86_64.ssmp
tar -xjf cp2k-8.1.tar.bz2

mv cp2k-8.1/benchmarks .

echo "#!/bin/bash

export OMP_NUM_THREADS=1
# Eventually just use the CPU_THREADS_PER_CORE env var exported since PTS 10.3
if [ \"\$NUM_CPU_CORES\" -gt \"\$NUM_CPU_PHYSICAL_CORES\" ]; then
    export OMP_NUM_THREADS=\$((NUM_CPU_CORES / NUM_CPU_PHYSICAL_CORES))
fi

mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES cp2k-8.1-Linux-x86_64.ssmp \$@ > \$LOG_FILE 2>&1" > cp2k
chmod +x cp2k

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.4.0m1-->
<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 v10.4.0m1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>CP2K Molecular Dynamics</Title>
    <AppVersion>8.1</AppVersion>
    <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics.</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.2.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Benchmark</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <SupportedArchitectures>x86_64</SupportedArchitectures>
    <ExternalDependencies>openmpi-development</ExternalDependencies>
    <EnvironmentSize>244</EnvironmentSize>
    <ProjectURL>https://www.cp2k.org/</ProjectURL>
    <InternalTags>SMP</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
  <TestSettings>
    <Option>
      <DisplayName>Input</DisplayName>
      <Identifier>input</Identifier>
      <ArgumentPrefix>-i </ArgumentPrefix>
      <Menu>
        <Entry>
          <Name>Fayalite-FIST</Name>
          <Value>benchmarks/Fayalite-FIST/fayalite.inp</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>