GROMACS Update

AMD Ryzen 9 3950X 16-Core testing with a ASUS ROG CROSSHAIR VIII HERO (WI-FI) (1302 BIOS) and NVIDIA TITAN RTX 24GB on Ubuntu 20.04 via the Phoronix Test Suite.

HTML result view exported from: https://openbenchmarking.org/result/2009067-PTS-GROMACSU38.

GROMACS UpdateProcessorMotherboardChipsetMemoryDiskGraphicsAudioMonitorNetworkOSKernelDesktopDisplay ServerDisplay DriverOpenGLOpenCLVulkanCompilerFile-SystemScreen ResolutionNVIDIA TITAN RTXAMD Ryzen 9 3950X 16-Core @ 3.50GHz (16 Cores / 32 Threads)ASUS ROG CROSSHAIR VIII HERO (WI-FI) (1302 BIOS)AMD Starship/Matisse16GB2000GB Corsair Force MP600NVIDIA TITAN RTX 24GB (1350/7000MHz)NVIDIA TU102 HD AudioDELL P2415QRealtek RTL8125 2.5GbE + Intel I211 + Intel Wi-Fi 6 AX200Ubuntu 20.045.4.0-45-generic (x86_64)GNOME Shell 3.36.4X Server 1.20.8NVIDIA 450.664.6.0OpenCL 1.2 CUDA 11.0.2281.2.133GCC 9.3.0 + CUDA 11.0ext43840x2160OpenBenchmarking.org- --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,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 performance - CPU Microcode: 0x8701013- 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 STIBP: conditional RSB filling + srbds: Not affected + tsx_async_abort: Not affected

GROMACS Updategromacs-gpu: Water BenchmarkStandard ErrorStandard DeviationNVIDIA TITAN RTX7.5710.010.29%OpenBenchmarking.org

GROMACS

Water Benchmark

OpenBenchmarking.orgNs Per Day, More Is BetterGROMACS 2020.3Water BenchmarkNVIDIA TITAN RTX246810SE +/- 0.013, N = 37.5711. (CXX) g++ options: -O3 -lpthread -ldl -lrt -lm

Phoronix Test Suite v10.8.5