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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>