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QMCPACK 1.5.0
pts/qmcpack-1.5.0
- 16 February 2022 -
Update against QMCPACK 3.13 upstream.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.1--> <PhoronixTestSuite> <Downloads> <Package> <URL>https://github.com/QMCPACK/qmcpack/archive/refs/tags/v3.13.0.tar.gz</URL> <MD5>2a4858654c481573a835a9cd06ceb9df</MD5> <SHA256>512a16a946a7759399b31d85994cb51f3f24e80770cb08c0b9f6163be0e9ef65</SHA256> <FileName>qmcpack-3.13.0.tar.gz</FileName> <FileSize>116013915</FileSize> </Package> </Downloads> </PhoronixTestSuite>
install.sh
#!/bin/sh tar -xf qmcpack-3.13.0.tar.gz cd qmcpack-3.13.0/build/ ADD_TO_CMAKE="" if [ -x /usr/bin/python3 ] then ADD_TO_CMAKE="$ADD_TO_CMAKE -DPython3_EXECUTABLE=/usr/bin/python3" elif [ -x /usr/bin/python ] then ADD_TO_CMAKE="$ADD_TO_CMAKE -DPython3_EXECUTABLE=/usr/bin/python" fi cmake .. -DQMC_OMP=0 -DCMAKE_BUILD_TYPE=Release $ADD_TO_CMAKE # Run make twice as seems to hit errors on first build but completes fine on second time if [ "$OS_TYPE" = "BSD" ] then gmake -j $NUM_CPU_CORES gmake -j $NUM_CPU_CORES else make -j $NUM_CPU_CORES make -j $NUM_CPU_CORES fi echo $? > ~/install-exit-status cd ~/ cat>qmcpack<<EOT #!/bin/sh cd qmcpack-3.13.0/build/examples/molecules/\$1 mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES ~/qmcpack-3.13.0/build/bin/qmcpack \$2 > \$LOG_FILE 2>&1 echo \$? > ~/test-exit-status EOT chmod +x qmcpack
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.1--> <PhoronixTestSuite> <ResultsParser> <OutputTemplate>Total Execution time = #_RESULT_# secs</OutputTemplate> <LineHint>Total Execution time</LineHint> </ResultsParser> </PhoronixTestSuite>
test-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.8.1--> <PhoronixTestSuite> <TestInformation> <Title>QMCPACK</Title> <AppVersion>3.13</AppVersion> <Description>QMCPACK is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code making use of MPI for this benchmark of the H20 example code. QMCPACK is an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids. QMCPACK is supported by the U.S. Department of Energy.</Description> <ResultScale>Total Execution Time - Seconds</ResultScale> <Proportion>LIB</Proportion> <TimesToRun>3</TimesToRun> </TestInformation> <TestProfile> <Version>1.5.0</Version> <SupportedPlatforms>Linux, BSD</SupportedPlatforms> <SoftwareType>Scientific</SoftwareType> <TestType>Processor</TestType> <License>Free</License> <Status>Verified</Status> <ExternalDependencies>openmpi-development, fftw3-development, build-utilities, boost-development, cmake, hdf5, libxml2, blas-development, lapack-development, python</ExternalDependencies> <EnvironmentSize>1200</EnvironmentSize> <ProjectURL>http://qmcpack.org/</ProjectURL> <InternalTags>SMP, MPI</InternalTags> <Maintainer>Michael Larabel</Maintainer> </TestProfile> <TestSettings> <Option> <DisplayName>Input</DisplayName> <Identifier>input</Identifier> <Menu> <Entry> <Name>simple-H2O</Name> <Value>H2O/example_H2O-1-1 simple-H2O.xml</Value> </Entry> </Menu> </Option> </TestSettings> </PhoronixTestSuite>