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CP2K Molecular Dynamics 1.3.0
pts/cp2k-1.3.0
- 05 November 2021 -
Update against cp2k 8.2 upstream, fix SSMP run handling.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.6.1--> <PhoronixTestSuite> <Downloads> <Package> <URL>https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp</URL> <MD5>2bf76d9f859e6c061905517b0e48451c</MD5> <SHA256>1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c</SHA256> <FileName>cp2k-8.2-Linux-x86_64.ssmp</FileName> <FileSize>282943664</FileSize> </Package> <Package> <URL>https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2</URL> <MD5>53e1de7f708e127a6b3824ad3659068f</MD5> <SHA256>2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a</SHA256> <FileName>cp2k-8.2.tar.bz2</FileName> <FileSize>63849184</FileSize> </Package> </Downloads> </PhoronixTestSuite>
install.sh
#!/bin/sh chmod +x cp2k-8.2-Linux-x86_64.ssmp tar -xjf cp2k-8.2.tar.bz2 mv cp2k-8.2/benchmarks . echo "#!/bin/bash ./cp2k-8.2-Linux-x86_64.ssmp \$@ > \$LOG_FILE 2>&1" > cp2k chmod +x cp2k
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.6.1--> <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 v10.6.1--> <PhoronixTestSuite> <TestInformation> <Title>CP2K Molecular Dynamics</Title> <AppVersion>8.2</AppVersion> <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently uses the SSMP (OpenMP) version of cp2k.</Description> <ResultScale>Seconds</ResultScale> <Proportion>LIB</Proportion> <TimesToRun>1</TimesToRun> </TestInformation> <TestProfile> <Version>1.3.0</Version> <SupportedPlatforms>Linux</SupportedPlatforms> <SoftwareType>Benchmark</SoftwareType> <TestType>Processor</TestType> <License>Free</License> <Status>Verified</Status> <SupportedArchitectures>x86_64</SupportedArchitectures> <ExternalDependencies>openmpi-development</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> </Menu> </Option> </TestSettings> </PhoronixTestSuite>