CP2K Molecular Dynamics 1.3.0

pts/cp2k-1.3.0 - 05 November 2021 - Update against cp2k 8.2 upstream, fix SSMP run handling.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.6.1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp</URL>
      <MD5>2bf76d9f859e6c061905517b0e48451c</MD5>
      <SHA256>1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c</SHA256>
      <FileName>cp2k-8.2-Linux-x86_64.ssmp</FileName>
      <FileSize>282943664</FileSize>
    </Package>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2</URL>
      <MD5>53e1de7f708e127a6b3824ad3659068f</MD5>
      <SHA256>2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a</SHA256>
      <FileName>cp2k-8.2.tar.bz2</FileName>
      <FileSize>63849184</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

chmod +x cp2k-8.2-Linux-x86_64.ssmp
tar -xjf cp2k-8.2.tar.bz2

mv cp2k-8.2/benchmarks .

echo "#!/bin/bash

./cp2k-8.2-Linux-x86_64.ssmp \$@ > \$LOG_FILE 2>&1" > cp2k
chmod +x cp2k

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.6.1-->
<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 v10.6.1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>CP2K Molecular Dynamics</Title>
    <AppVersion>8.2</AppVersion>
    <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently uses the SSMP (OpenMP) version of cp2k.</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.3.0</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>
    <RepositoryURL>https://github.com/cp2k/cp2k</RepositoryURL>
    <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>