cp2k intel Intel Core i9-14900K testing with a ASUS PRIME Z790-P WIFI (1662 BIOS) and XFX AMD Radeon RX 7900 XTX 24GB on Ubuntu 24.04 via the Phoronix Test Suite.
HTML result view exported from: https://openbenchmarking.org/result/2410111-PTS-CP2KINTE86&sor&grw .
cp2k intel Processor Motherboard Chipset Memory Disk Graphics Audio Monitor OS Kernel Desktop Display Server OpenGL Compiler File-System Screen Resolution a b c d Intel Core i9-14900K @ 5.70GHz (24 Cores / 32 Threads) ASUS PRIME Z790-P WIFI (1662 BIOS) Intel Raptor Lake-S PCH 2 x 16GB DDR5-6000MT/s Corsair CMK32GX5M2B6000C36 Western Digital WD_BLACK SN850X 2000GB XFX AMD Radeon RX 7900 XTX 24GB Realtek ALC897 ASUS VP28U Ubuntu 24.04 6.10.0-061000rc6daily20240706-generic (x86_64) GNOME Shell 46.0 X Server 1.21.1.11 + Wayland 4.6 Mesa 24.2~git2407080600.801ed4~oibaf~n (git-801ed4d 2024-07-08 noble-oibaf-ppa) (LLVM 17.0.6 DRM 3.57) GCC 13.2.0 ext4 3840x2160 OpenBenchmarking.org Kernel Details - Transparent Huge Pages: madvise Compiler Details - --build=x86_64-linux-gnu --disable-vtable-verify --disable-werror --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-backtrace --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-multiarch --enable-multilib --enable-nls --enable-objc-gc=auto --enable-offload-defaulted --enable-offload-targets=nvptx-none=/build/gcc-13-uJ7kn6/gcc-13-13.2.0/debian/tmp-nvptx/usr,amdgcn-amdhsa=/build/gcc-13-uJ7kn6/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-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 Processor Details - Scaling Governor: intel_pstate powersave (EPP: balance_performance) - CPU Microcode: 0x129 - Thermald 2.5.6 Python Details - Python 3.12.3 Security Details - gather_data_sampling: Not affected + itlb_multihit: Not affected + l1tf: Not affected + mds: Not affected + meltdown: Not affected + mmio_stale_data: Not affected + reg_file_data_sampling: Mitigation of Clear Register File + retbleed: Not affected + spec_rstack_overflow: Not affected + 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; RSB filling; PBRSB-eIBRS: SW sequence; BHI: BHI_DIS_S + srbds: Not affected + tsx_async_abort: Not affected
cp2k intel cp2k: H20-64 cp2k: H20-256 cp2k: Fayalite-FIST a b c d 51.891 600.602 107.915 51.764 600.968 113.404 51.625 596.825 97.08 51.341 597.655 113.61 OpenBenchmarking.org
CP2K Molecular Dynamics Input: H20-64 OpenBenchmarking.org Seconds, Fewer Is Better CP2K Molecular Dynamics 2024.3 Input: H20-64 d c b a 12 24 36 48 60 SE +/- 0.35, N = 3 51.34 51.63 51.76 51.89 1. (F9X) gfortran options: -fopenmp -march=native -mtune=native -O3 -funroll-loops -fbacktrace -ffree-form -fimplicit-none -std=f2008 -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kgrid -lcp2kgriddgemm -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kdbx -lcp2kdbm -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -ldbcsr -lsirius -lspla -lspfft -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -l:libopenblas.a -lvori -lstdc++ -lmpi_usempif08 -lmpi_mpifh -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm
CP2K Molecular Dynamics Input: H20-256 OpenBenchmarking.org Seconds, Fewer Is Better CP2K Molecular Dynamics 2024.3 Input: H20-256 c d a b 130 260 390 520 650 SE +/- 1.52, N = 3 596.83 597.66 600.60 600.97 1. (F9X) gfortran options: -fopenmp -march=native -mtune=native -O3 -funroll-loops -fbacktrace -ffree-form -fimplicit-none -std=f2008 -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kgrid -lcp2kgriddgemm -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kdbx -lcp2kdbm -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -ldbcsr -lsirius -lspla -lspfft -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -l:libopenblas.a -lvori -lstdc++ -lmpi_usempif08 -lmpi_mpifh -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm
CP2K Molecular Dynamics Input: Fayalite-FIST OpenBenchmarking.org Seconds, Fewer Is Better CP2K Molecular Dynamics 2024.3 Input: Fayalite-FIST c a b d 30 60 90 120 150 SE +/- 1.70, N = 15 97.08 107.92 113.40 113.61 1. (F9X) gfortran options: -fopenmp -march=native -mtune=native -O3 -funroll-loops -fbacktrace -ffree-form -fimplicit-none -std=f2008 -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kgrid -lcp2kgriddgemm -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kdbx -lcp2kdbm -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -ldbcsr -lsirius -lspla -lspfft -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5.a -lz -lgsl -lelpa_openmp -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -llibgrpp -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi_cxx -lmpi -l:libopenblas.a -lvori -lstdc++ -lmpi_usempif08 -lmpi_mpifh -lopen-rte -lopen-pal -lhwloc -levent_core -levent_pthreads -lm
Phoronix Test Suite v10.8.5