NWChem 1.0.0

pts/nwchem-1.0.0 - 15 April 2020 - Initial commit of NWChem 7.0.0.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.6.0m3-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2</URL>
      <MD5>d498e15fd614a2b7f437f5553ba48389</MD5>
      <SHA256>e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0</SHA256>
      <FileName>nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2</FileName>
      <FileSize>54110993</FileSize>
    </Package>
    <Package>
      <URL>http://www.phoronix-test-suite.com/benchmark-files/Input_c240_pbe0.nw</URL>
      <MD5>735d8f56573fc0e4de1136a70e1d183d</MD5>
      <SHA256>ea83a5d0aae60660463f7ba83f8cb19ce45a4f46859b9233ba2fb2851fb4a523</SHA256>
      <FileName>Input_c240_pbe0.nw</FileName>
      <FileSize>10834</FileSize>
    </Package>
  </Downloads>
</PhoronixTestSuite>

install.sh

#!/bin/sh

tar -xf nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2
cd nwchem-7.0.0/src

echo "NWCHEM_LONG_PATHS = Y" >> config/makefile.h

NWCHEM_TOP=$HOME/nwchem-7.0.0 NWCHEM_LONG_PATHS=Y NWCHEM_TARGET=LINUX64 USE_MPI=y BLASOPT="-lopenblas -lpthread -lrt" LAPACK_LIB="-llapack" NWCHEM_MODULES="all" make -j $NUM_CPU_CORES
echo $? > ~/install-exit-status

cd ~
cat>nwchem<<EOT
#!/bin/sh
mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/nwchem-7.0.0/bin/LINUX64/nwchem \$HOME/Input_c240_pbe0.nw > \$LOG_FILE 2>&1
echo \$? > ~/test-exit-status
EOT
chmod +x nwchem

results-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.6.0m3-->
<PhoronixTestSuite>
  <ResultsParser>
    <OutputTemplate> Total times  cpu:     9772.1s     wall:    #_RESULT_#</OutputTemplate>
    <LineHint>Total times</LineHint>
    <StripFromResult>s</StripFromResult>
  </ResultsParser>
</PhoronixTestSuite>

test-definition.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v9.6.0m3-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>NWChem</Title>
    <AppVersion>7.0</AppVersion>
    <Description>NWChem is an open-source high performance computational chemistry package.</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <SubTitle>Input: C240 Buckyball</SubTitle>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.0.0</Version>
    <SupportedPlatforms>Linux</SupportedPlatforms>
    <SoftwareType>Scientific</SoftwareType>
    <TestType>Processor</TestType>
    <License>Free</License>
    <Status>Verified</Status>
    <ExternalDependencies>build-utilities, openmpi-development, fortran-compiler, blas-development, lapack-development, atlas-development, tcl</ExternalDependencies>
    <EnvironmentSize>1100</EnvironmentSize>
    <ProjectURL>http://www.nwchem-sw.org/</ProjectURL>
    <InternalTags>SMP, MPI</InternalTags>
    <Maintainer>Michael Larabel</Maintainer>
  </TestProfile>
</PhoronixTestSuite>