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CP2K Molecular Dynamics 1.1.0
pts/cp2k-1.1.0
- 10 January 2021 -
Update against upstream cp2k 8.1.
downloads.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.2.0--> <PhoronixTestSuite> <Downloads> <Package> <URL>https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1-Linux-x86_64.ssmp</URL> <MD5>41a3784d4d43e9255a040ed5343cae74</MD5> <SHA256>3c536d50b87d459136e4e184cee2b71574aba07517db96962ae3b6ac5e33f8bc</SHA256> <FileName>cp2k-8.1-Linux-x86_64.ssmp</FileName> <FileSize>243855320</FileSize> </Package> <Package> <URL>https://github.com/cp2k/cp2k/releases/download/v8.1.0/cp2k-8.1.tar.bz2</URL> <MD5>7b3738d11cbe5ff6e375fd5ff29024ae</MD5> <SHA256>7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772</SHA256> <FileName>cp2k-8.1.tar.bz2</FileName> <FileSize>79326281</FileSize> </Package> </Downloads> </PhoronixTestSuite>
install.sh
#!/bin/sh chmod +x cp2k-8.1-Linux-x86_64.ssmp tar -xjf cp2k-8.1.tar.bz2 echo "#!/bin/sh export OMP_NUM_THREADS=1 mpirun --allow-run-as-root -np \$NUM_CPU_PHYSICAL_CORES cp2k-8.1-Linux-x86_64.ssmp -i cp2k-8.1/benchmarks/Fayalite-FIST/fayalite.inp > \$LOG_FILE 2>&1" > cp2k chmod +x cp2k
results-definition.xml
<?xml version="1.0"?> <!--Phoronix Test Suite v10.2.0--> <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 v10.2.0--> <PhoronixTestSuite> <TestInformation> <Title>CP2K Molecular Dynamics</Title> <AppVersion>8.1</AppVersion> <Description>CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics.</Description> <ResultScale>Seconds</ResultScale> <Proportion>LIB</Proportion> <SubTitle>Fayalite-FIST Data</SubTitle> <TimesToRun>1</TimesToRun> </TestInformation> <TestProfile> <Version>1.1.0</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> <InternalTags>SMP</InternalTags> <Maintainer>Michael Larabel</Maintainer> </TestProfile> </PhoronixTestSuite>