CP2K Molecular Dynamics 1.4.1

pts/cp2k-1.4.1 - 18 June 2023 - Update against latest upstream.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.4-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1.tar.bz2</URL>
      <MD5>335137c0e7df30344c8c359d21317339</MD5>
      <SHA256>dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce</SHA256>
      <FileName>cp2k-2023.1.tar.bz2</FileName>
      <FileSize>66126348</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/bash
rm -rf cp2k-2023.1
tar -xjf cp2k-2023.1.tar.bz2
cd cp2k-2023.1/tools/toolchain
./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=install --with-fftw=install --with-cmake=system
EXITQ=$?
if [ $EXITQ -ne 0 ]; then
	./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system --with-fftw=install --with-cmake=system
fi
cp install/arch/* ~/cp2k-2023.1/arch/
source $HOME/cp2k-2023.1/tools/toolchain/install/setup
cd ~/cp2k-2023.1/
make -j $NUM_CPU_CORES ARCH=local VERSION="psmp"
echo $? > ~/install-exit-status
cd ~
echo "#!/bin/bash
cd cp2k-2023.1
OMP_NUM_THREADS=1 mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ./exe/local/cp2k.popt \$@ > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status" > cp2k
chmod +x cp2k

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.8.4-->
<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 v10.8.4-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>CP2K Molecular Dynamics</Title>
    <AppVersion>2023.1</AppVersion>
    <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. More details on the CP2K benchmark test cases and details can be found @ https://www.cp2k.org/performance</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.4.1</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Benchmark</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <SupportedArchitectures>x86_64</SupportedArchitectures>
    <ExternalDependencies>build-utilities, blas-development, python, fortran-compiler, openmpi-development, cmake, hdf5</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>
        <Entry>
          <Name>H20-64</Name>
          <Value>benchmarks/QS/H2O-64.inp</Value>
        </Entry>
        <Entry>
          <Name>H2O-DFT-LS</Name>
          <Value>benchmarks/QS_DM_LS/H2O-dft-ls.inp</Value>
        </Entry>
      </Menu>
    </Option>
  </TestSettings>
</PhoronixTestSuite>