gromacs cp2k

Intel Core i7-4960X testing with a MSI X79MA-GD45 (MS-7738) v1.0 (V3.8 BIOS) and AMD FirePro V4800 1GB on Ubuntu 18.04 via the Phoronix Test Suite.

Compare your own system(s) to this result file with the Phoronix Test Suite by running the command: phoronix-test-suite benchmark 1906166-HV-GROMACSCP10
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gromacs cp2kOpenBenchmarking.orgPhoronix Test Suite 10.2.0Intel Core i7-4960X @ 4.00GHz (6 Cores / 12 Threads)MSI X79MA-GD45 (MS-7738) v1.0 (V3.8 BIOS)Intel Xeon E7 v2/Xeon8192MBVisionTek 240GBAMD FirePro V4800 1GBRealtek ALC892VA2431Realtek RTL8111/8168/8411Ubuntu 18.044.18.0-21-generic (x86_64)GNOME Shell 3.28.3X Server 1.20.1modesetting 1.20.13.3 Mesa 18.2.8 (LLVM 7.0.0)GCC 7.4.0ext41920x1080ProcessorMotherboardChipsetMemoryDiskGraphicsAudioMonitorNetworkOSKernelDesktopDisplay ServerDisplay DriverOpenGLCompilerFile-SystemScreen ResolutionGromacs Cp2k BenchmarksSystem Logs- --build=x86_64-linux-gnu --disable-vtable-verify --disable-werror --enable-checking=release --enable-clocale=gnu --enable-default-pie --enable-gnu-unique-object --enable-languages=c,ada,c++,go,brig,d,fortran,objc,obj-c++ --enable-libmpx --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-targets=nvptx-none --enable-plugin --enable-shared --enable-threads=posix --host=x86_64-linux-gnu --program-prefix=x86_64-linux-gnu- --target=x86_64-linux-gnu --with-abi=m64 --with-arch-32=i686 --with-default-libstdcxx-abi=new --with-gcc-major-version-only --with-multilib-list=m32,m64,mx32 --with-target-system-zlib --with-tune=generic --without-cuda-driver -v - Scaling Governor: intel_pstate powersave- l1tf: Mitigation of PTE Inversion + mds: Mitigation of Clear buffers; SMT vulnerable + meltdown: Mitigation of PTI + spec_store_bypass: Vulnerable + spectre_v1: Mitigation of __user pointer sanitization + spectre_v2: Vulnerable IBPB: disabled STIBP: disabled

CP2K Molecular Dynamics

CP2K is an open-source molecular dynamics software package focused on quantum chemistry and solid-state physics. This test profile currently makes use of the OpenMP implementation and using the Fayalite-FIST molecular dynamics run and measures the total time to complete. Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 6.1Fayalite-FIST DataIntel Core i7-4960X200K400K600K800K1000K923725.30

GROMACS

The Gromacs molecular dynamics package testing on the CPU with the water_GMX50 data. Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgNs Per Day, More Is BetterGROMACS 2018.3Water BenchmarkIntel Core i7-4960X0.08780.17560.26340.35120.439SE +/- 0.00, N = 30.391. (CXX) g++ options: -mavx -std=c++11 -O3 -funroll-all-loops -fopenmp -lrt -lpthread -lm


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