gromacs namd laptop

AMD Ryzen 7 7840U testing with a PHX Swift SFE16-43 Ray_PEU (V1.04 BIOS) and AMD Phoenix1 512MB on Ubuntu 23.10 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 2402164-NE-GROMACSNA32
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gromacs namd laptopOpenBenchmarking.orgPhoronix Test SuiteAMD Ryzen 7 7840U @ 5.29GHz (8 Cores / 16 Threads)PHX Swift SFE16-43 Ray_PEU (V1.04 BIOS)AMD Device 14e84 x 4GB DRAM-6400MT/s K3LKBKB0BM-MGCP1024GB Micron_3400_MTFDKBA1T0TFHAMD Phoenix1 512MB (2700/800MHz)AMD Rembrandt Radeon HD AudioMEDIATEK MT7922 802.11ax PCIUbuntu 23.106.7.0-060700-generic (x86_64)GNOME Shell 45.2X Server + Wayland4.6 Mesa 24.1~git2401230600.42fc83~oibaf~m (git-42fc83a 2024-01-23 mantic-oibaf-ppa) (LLVM 16.0.6 DRM 3.56)GCC 13.2.0ext43200x2000ProcessorMotherboardChipsetMemoryDiskGraphicsAudioNetworkOSKernelDesktopDisplay ServerOpenGLCompilerFile-SystemScreen ResolutionGromacs Namd Laptop BenchmarksSystem Logs- Transparent Huge Pages: madvise- --build=x86_64-linux-gnu --disable-vtable-verify --disable-werror --enable-bootstrap --enable-cet --enable-checking=release --enable-clocale=gnu --enable-default-pie --enable-gnu-unique-object --enable-languages=c,ada,c++,go,d,fortran,objc,obj-c++,m2 --enable-libphobos-checking=release --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-link-serialization=2 --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-defaulted --enable-offload-targets=nvptx-none=/build/gcc-13-XYspKM/gcc-13-13.2.0/debian/tmp-nvptx/usr,amdgcn-amdhsa=/build/gcc-13-XYspKM/gcc-13-13.2.0/debian/tmp-gcn/usr --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-build-config=bootstrap-lto-lean --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: amd-pstate-epp powersave (EPP: performance) - CPU Microcode: 0xa704101- gather_data_sampling: Not affected + itlb_multihit: Not affected + l1tf: Not affected + mds: Not affected + meltdown: Not affected + mmio_stale_data: Not affected + retbleed: Not affected + spec_rstack_overflow: Vulnerable: Safe RET no microcode + spec_store_bypass: Mitigation of SSB disabled via prctl + spectre_v1: Mitigation of usercopy/swapgs barriers and __user pointer sanitization + spectre_v2: Mitigation of Enhanced / Automatic IBRS IBPB: conditional STIBP: always-on RSB filling PBRSB-eIBRS: Not affected + srbds: Not affected + tsx_async_abort: Not affected

abcResult OverviewPhoronix Test Suite100%107%114%121%NAMDNAMDGROMACSS.w.1.0.6.AA.w.3.5.AMPI CPU - water_GMX50_bare

NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD was developed by the Theoretical and Computational Biophysics Group in the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign. Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgns/day, More Is BetterNAMD 3.0b6Input: ATPase with 327,506 Atomsabc0.21460.42920.64380.85841.073SE +/- 0.01544, N = 120.820990.805670.95360

OpenBenchmarking.orgns/day, More Is BetterNAMD 3.0b6Input: STMV with 1,066,628 Atomsabc0.06040.12080.18120.24160.302SE +/- 0.00207, N = 120.209660.224130.26843

GROMACS

The GROMACS (GROningen MAchine for Chemical Simulations) molecular dynamics package testing with the water_GMX50 data. This test profile allows selecting between CPU and GPU-based GROMACS builds. Learn more via the OpenBenchmarking.org test page.

OpenBenchmarking.orgNs Per Day, More Is BetterGROMACS 2024Implementation: MPI CPU - Input: water_GMX50_bareabc0.20.40.60.81SE +/- 0.007, N = 30.8080.8280.8891. (CXX) g++ options: -O3 -lm