ema_gromacs

test speed gromacs

HTML result view exported from: https://openbenchmarking.org/result/2211014-NE-EMAGROMAC23.

ema_gromacsProcessorMotherboardMemoryDiskGraphicsOSKernelDisplay DriverCompilerFile-SystemScreen ResolutionSystem Layerema_gromacs64 x AMD EPYC-Milan (64 Cores)OpenStack Foundation Nova v25.0.2 (1.16.0-3.module_el8.7.0+1218+f626c2ff BIOS)224GB200GBNVIDIA A40 45GBCentOS Stream 84.18.0-358.el8.x86_64 (x86_64)NVIDIAGCC 8.5.0 20210514 + CUDA 11.8xfs1024x768KVMOpenBenchmarking.org- Transparent Huge Pages: always- CONDA_BACKUP_DEBUG_FORTRANFLAGS="-fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include -fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-all -fno-plt -Og -g -Wall -Wextra -fcheck=all -fbacktrace -fimplicit-none -fvar-tracking-assignments -ffunction-sections -pipe" CONDA_BACKUP_DEBUG_CXXFLAGS="-fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-all -fno-plt -Og -g -Wall -Wextra -fvar-tracking-assignments -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_FFLAGS="-fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_DEBUG_CFLAGS="-march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-all -fno-plt -Og -g -Wall -Wextra -fvar-tracking-assignments -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_CFLAGS="-march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_CPPFLAGS="-DNDEBUG -D_FORTIFY_SOURCE=2 -O2 -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_DEBUG_FFLAGS="-fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include -fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-all -fno-plt -Og -g -Wall -Wextra -fcheck=all -fbacktrace -fimplicit-none -fvar-tracking-assignments -ffunction-sections -pipe" CONDA_BACKUP_LDFLAGS="-Wl,-O2 -Wl,--sort-common -Wl,--as-needed -Wl,-z,relro -Wl,-z,now -Wl,--disable-new-dtags -Wl,--gc-sections -Wl,-rpath,/home/centos/miniconda/envs/myenv/lib -Wl,-rpath-link,/home/centos/miniconda/envs/myenv/lib -L/home/centos/miniconda/envs/myenv/lib" CONDA_BACKUP_FORTRANFLAGS="-fopenmp -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_DEBUG_CPPFLAGS="-D_DEBUG -D_FORTIFY_SOURCE=2 -Og -isystem /home/centos/miniconda/envs/myenv/include" CONDA_BACKUP_CXXFLAGS="-fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -isystem /home/centos/miniconda/envs/myenv/include" - --build=x86_64-redhat-linux --disable-libmpx --disable-libunwind-exceptions --enable-__cxa_atexit --enable-bootstrap --enable-cet --enable-checking=release --enable-gnu-indirect-function --enable-gnu-unique-object --enable-initfini-array --enable-languages=c,c++,fortran,lto --enable-multilib --enable-offload-targets=nvptx-none --enable-plugin --enable-shared --enable-threads=posix --mandir=/usr/share/man --with-arch_32=x86-64 --with-gcc-major-version-only --with-isl --with-linker-hash-style=gnu --with-tune=generic --without-cuda-driver - CPU Microcode: 0x1000065- SELinux + 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: disabled RSB filling + srbds: Not affected + tsx_async_abort: Not affected

ema_gromacsgromacs: MPI CPU - water_GMX50_baregromacs: NVIDIA CUDA GPU - water_GMX50_bareema_gromacs1.86511.403OpenBenchmarking.org

GROMACS

Implementation: MPI CPU - Input: water_GMX50_bare

OpenBenchmarking.orgNs Per Day, More Is BetterGROMACS 2022.1Implementation: MPI CPU - Input: water_GMX50_bareema_gromacs0.41960.83921.25881.67842.098SE +/- 0.026, N = 31.8651. (CXX) g++ options: -O3 -pthread

GROMACS

Implementation: NVIDIA CUDA GPU - Input: water_GMX50_bare

OpenBenchmarking.orgNs Per Day, More Is BetterGROMACS 2022.1Implementation: NVIDIA CUDA GPU - Input: water_GMX50_bareema_gromacs3691215SE +/- 0.09, N = 311.401. (CXX) g++ options: -O3 -pthread

Phoronix Test Suite v10.8.4