molecular-dynamics_230521 AMD Ryzen 7 5800X 8-Core testing with a MSI MAG X570 TOMAHAWK WIFI (MS-7C84) v1.0 (1.50 BIOS) and ASUS NVIDIA GeForce GTX 1050 Ti 4GB on Neon 20.04 via the Phoronix Test Suite.
HTML result view exported from: https://openbenchmarking.org/result/2105238-IB-MOLECULAR64&gru .
molecular-dynamics_230521 Processor Motherboard Chipset Memory Disk Graphics Audio Monitor Network OS Kernel Desktop Display Server Display Driver OpenGL OpenCL Vulkan Compiler File-System Screen Resolution molecular-dynamics_230521 AMD Ryzen 7 5800X 8-Core @ 4.20GHz (8 Cores / 16 Threads) MSI MAG X570 TOMAHAWK WIFI (MS-7C84) v1.0 (1.50 BIOS) AMD Starship/Matisse 16GB 1000GB Corsair MP400 + 3001GB My Book 1140 + 4001GB My Book 25EE ASUS NVIDIA GeForce GTX 1050 Ti 4GB NVIDIA GP107GL HD Audio DELL S2721QS Realtek RTL8125 2.5GbE + Intel Wi-Fi 6 AX200 Neon 20.04 5.4.0-73-generic (x86_64) KDE Plasma 5.21.5 X Server 1.20.9 NVIDIA 460.73.01 4.6.0 OpenCL 1.2 CUDA 11.2.162 1.2.155 GCC 9.3.0 ext4 3840x2160 OpenBenchmarking.org - Transparent Huge Pages: madvise - --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++,gm2 --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-targets=nvptx-none=/build/gcc-9-HskZEa/gcc-9-9.3.0/debian/tmp-nvptx/usr,hsa --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=auto --with-tune=generic --without-cuda-driver -v - Scaling Governor: acpi-cpufreq ondemand (Boost: Enabled) - CPU Microcode: 0xa201009 - itlb_multihit: Not affected + l1tf: Not affected + mds: Not affected + meltdown: Not affected + spec_store_bypass: Mitigation of SSB disabled via prctl and seccomp + spectre_v1: Mitigation of usercopy/swapgs barriers and __user pointer sanitization + spectre_v2: Mitigation of Full AMD retpoline IBPB: conditional IBRS_FW STIBP: always-on RSB filling + srbds: Not affected + tsx_async_abort: Not affected
molecular-dynamics_230521 minife: Small gromacs: MPI CPU - water_GMX50_bare lammps: 20k Atoms lammps: Rhodopsin Protein namd: ATPase Simulation - 327,506 Atoms pennant: sedovbig pennant: leblancbig cloverleaf: Lagrangian-Eulerian Hydrodynamics cp2k: Fayalite-FIST dolfyn: Computational Fluid Dynamics incompact3d: input.i3d 129 Cells Per Direction incompact3d: input.i3d 193 Cells Per Direction openfoam: Motorbike 30M openfoam: Motorbike 60M molecular-dynamics_230521 4084.14 0.893 7.688 7.505 1.75616 95.77413 68.56035 215.23 689.909 14.279 37.3442869 147.010854 186.80 1224.16 OpenBenchmarking.org
miniFE Problem Size: Small OpenBenchmarking.org CG Mflops, More Is Better miniFE 2.2 Problem Size: Small molecular-dynamics_230521 900 1800 2700 3600 4500 SE +/- 14.86, N = 3 4084.14 1. (CXX) g++ options: -O3 -fopenmp -pthread -lmpi_cxx -lmpi
GROMACS Implementation: MPI CPU - Input: water_GMX50_bare OpenBenchmarking.org Ns Per Day, More Is Better GROMACS 2021.2 Implementation: MPI CPU - Input: water_GMX50_bare molecular-dynamics_230521 0.2009 0.4018 0.6027 0.8036 1.0045 SE +/- 0.008, N = 3 0.893 1. (CXX) g++ options: -O3 -pthread
LAMMPS Molecular Dynamics Simulator Model: 20k Atoms OpenBenchmarking.org ns/day, More Is Better LAMMPS Molecular Dynamics Simulator 29Oct2020 Model: 20k Atoms molecular-dynamics_230521 2 4 6 8 10 SE +/- 0.015, N = 3 7.688 1. (CXX) g++ options: -O3 -pthread -lm
LAMMPS Molecular Dynamics Simulator Model: Rhodopsin Protein OpenBenchmarking.org ns/day, More Is Better LAMMPS Molecular Dynamics Simulator 29Oct2020 Model: Rhodopsin Protein molecular-dynamics_230521 2 4 6 8 10 SE +/- 0.067, N = 3 7.505 1. (CXX) g++ options: -O3 -pthread -lm
NAMD ATPase Simulation - 327,506 Atoms OpenBenchmarking.org days/ns, Fewer Is Better NAMD 2.14 ATPase Simulation - 327,506 Atoms molecular-dynamics_230521 0.3951 0.7902 1.1853 1.5804 1.9755 SE +/- 0.00693, N = 3 1.75616
Pennant Test: sedovbig OpenBenchmarking.org Hydro Cycle Time - Seconds, Fewer Is Better Pennant 1.0.1 Test: sedovbig molecular-dynamics_230521 20 40 60 80 100 SE +/- 0.97, N = 5 95.77 1. (CXX) g++ options: -fopenmp -pthread -lmpi_cxx -lmpi
Pennant Test: leblancbig OpenBenchmarking.org Hydro Cycle Time - Seconds, Fewer Is Better Pennant 1.0.1 Test: leblancbig molecular-dynamics_230521 15 30 45 60 75 SE +/- 0.11, N = 3 68.56 1. (CXX) g++ options: -fopenmp -pthread -lmpi_cxx -lmpi
CloverLeaf Lagrangian-Eulerian Hydrodynamics OpenBenchmarking.org Seconds, Fewer Is Better CloverLeaf Lagrangian-Eulerian Hydrodynamics molecular-dynamics_230521 50 100 150 200 250 SE +/- 0.51, N = 3 215.23 1. (F9X) gfortran options: -O3 -march=native -funroll-loops -fopenmp
CP2K Molecular Dynamics Input: Fayalite-FIST OpenBenchmarking.org Seconds, Fewer Is Better CP2K Molecular Dynamics 8.1 Input: Fayalite-FIST molecular-dynamics_230521 150 300 450 600 750 689.91
Dolfyn Computational Fluid Dynamics OpenBenchmarking.org Seconds, Fewer Is Better Dolfyn 0.527 Computational Fluid Dynamics molecular-dynamics_230521 4 8 12 16 20 SE +/- 0.42, N = 15 14.28
Xcompact3d Incompact3d Input: input.i3d 129 Cells Per Direction OpenBenchmarking.org Seconds, Fewer Is Better Xcompact3d Incompact3d 2021-03-11 Input: input.i3d 129 Cells Per Direction molecular-dynamics_230521 9 18 27 36 45 SE +/- 0.44, N = 4 37.34 1. (F9X) gfortran options: -cpp -O2 -funroll-loops -floop-optimize -fcray-pointer -fbacktrace -pthread -lmpi_usempif08 -lmpi_mpifh -lmpi
Xcompact3d Incompact3d Input: input.i3d 193 Cells Per Direction OpenBenchmarking.org Seconds, Fewer Is Better Xcompact3d Incompact3d 2021-03-11 Input: input.i3d 193 Cells Per Direction molecular-dynamics_230521 30 60 90 120 150 SE +/- 1.19, N = 3 147.01 1. (F9X) gfortran options: -cpp -O2 -funroll-loops -floop-optimize -fcray-pointer -fbacktrace -pthread -lmpi_usempif08 -lmpi_mpifh -lmpi
OpenFOAM Input: Motorbike 30M OpenBenchmarking.org Seconds, Fewer Is Better OpenFOAM 8 Input: Motorbike 30M molecular-dynamics_230521 40 80 120 160 200 SE +/- 1.70, N = 3 186.80 1. (CXX) g++ options: -std=c++11 -m64 -O3 -ftemplate-depth-100 -fPIC -fuse-ld=bfd -Xlinker --add-needed --no-as-needed -lfoamToVTK -ldynamicMesh -llagrangian -lgenericPatchFields -lfileFormats -lOpenFOAM -ldl -lm
OpenFOAM Input: Motorbike 60M OpenBenchmarking.org Seconds, Fewer Is Better OpenFOAM 8 Input: Motorbike 60M molecular-dynamics_230521 300 600 900 1200 1500 SE +/- 2.39, N = 3 1224.16 1. (CXX) g++ options: -std=c++11 -m64 -O3 -ftemplate-depth-100 -fPIC -fuse-ld=bfd -Xlinker --add-needed --no-as-needed -lfoamToVTK -ldynamicMesh -llagrangian -lgenericPatchFields -lfileFormats -lOpenFOAM -ldl -lm
Phoronix Test Suite v10.8.4