NWChem 1.1.0

pts/nwchem-1.1.0 - 03 February 2021 - Update against NWChem 7.0.2 upstream.

downloads.xml

<?xml version="1.0"?>
<!--Phoronix Test Suite v10.2.1-->
<PhoronixTestSuite>
  <Downloads>
    <Package>
      <URL>https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2</URL>
      <MD5>b39f42eeacd7e984eee8b7ebc3dfe9f8</MD5>
      <SHA256>9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7</SHA256>
      <FileName>nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2</FileName>
      <FileSize>54075548</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-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2
cd nwchem-7.0.2/src

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

NWCHEM_TOP=$HOME/nwchem-7.0.2 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
export OMP_NUM_THREADS=1
mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES \$HOME/nwchem-7.0.2/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 v10.2.1-->
<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 v10.2.1-->
<PhoronixTestSuite>
  <TestInformation>
    <Title>NWChem</Title>
    <AppVersion>7.0.2</AppVersion>
    <Description>NWChem is an open-source high performance computational chemistry package. Per NWChem's documentation, "NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters."</Description>
    <ResultScale>Seconds</ResultScale>
    <Proportion>LIB</Proportion>
    <SubTitle>Input: C240 Buckyball</SubTitle>
    <TimesToRun>1</TimesToRun>
  </TestInformation>
  <TestProfile>
    <Version>1.1.0</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>