cp2k EPYC Turin

2 x AMD EPYC 9575F 64-Core testing with a AMD VOLCANO (RVOT1000D BIOS) and ASPEED on Ubuntu 24.04 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 2410124-NE-CP2KEPYCT46
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a
October 12
  25 Minutes
b
October 12
  21 Minutes
c
October 12
  13 Minutes
d
October 12
  21 Minutes
e
October 12
  21 Minutes
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October 12
  10 Minutes
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October 12
  10 Minutes
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October 12
  10 Minutes
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October 12
  4 Minutes
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cp2k EPYC TurinOpenBenchmarking.orgPhoronix Test Suite2 x AMD EPYC 9965 192-Core @ 3.70GHz (384 Cores / 768 Threads)2 x AMD EPYC 9575F 64-Core @ 5.01GHz (128 Cores / 256 Threads)AMD VOLCANO (RVOT1000D BIOS)AMD Device 153a1520GB2 x 3841GB SAMSUNG MZWLO3T8HCLS-00A07ASPEEDBroadcom NetXtreme BCM5720 PCIeUbuntu 24.046.8.12-powercap-1ah-patched (x86_64)GCC 13.2.0ext41920x1200ProcessorsMotherboardChipsetMemoryDiskGraphicsNetworkOSKernelCompilerFile-SystemScreen ResolutionCp2k EPYC Turin BenchmarksSystem Logs- Transparent Huge Pages: madvise- --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-OiuXZC/gcc-13-13.2.0/debian/tmp-nvptx/usr,amdgcn-amdhsa=/build/gcc-13-OiuXZC/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 - a: Scaling Governor: amd-pstate-epp powersave (EPP: power) - CPU Microcode: 0xb101018 - b: Scaling Governor: amd-pstate-epp powersave (EPP: power) - CPU Microcode: 0xb101018 - c: Scaling Governor: amd-pstate-epp powersave (EPP: power) - CPU Microcode: 0xb101018 - d: Scaling Governor: amd-pstate-epp powersave (EPP: power) - CPU Microcode: 0xb101018 - e: Scaling Governor: amd-pstate-epp powersave (EPP: power) - CPU Microcode: 0xb101018 - f: Scaling Governor: amd-pstate-epp performance (EPP: performance) - CPU Microcode: 0xb002110 - g: Scaling Governor: amd-pstate-epp performance (EPP: performance) - CPU Microcode: 0xb002110 - h: Scaling Governor: amd-pstate-epp performance (EPP: performance) - CPU Microcode: 0xb002110 - i: Scaling Governor: amd-pstate-epp performance (EPP: performance) - CPU Microcode: 0xb002110 - Python 3.12.2- 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: Not affected + 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; STIBP: always-on; RSB filling; PBRSB-eIBRS: Not affected; BHI: Not affected + srbds: Not affected + tsx_async_abort: Not affected

CP2K Molecular Dynamics

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: Fayalite-FISTadbeifhg306090120150SE +/- 0.28, N = 3SE +/- 0.96, N = 3SE +/- 0.30, N = 3SE +/- 0.82, N = 3SE +/- 0.09, N = 3SE +/- 0.09, N = 3SE +/- 0.16, N = 3132.92132.47132.43132.2659.4959.3459.3459.211. (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

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: H20-64aecdbgfih510152025SE +/- 0.18, N = 8SE +/- 0.02, N = 3SE +/- 0.06, N = 3SE +/- 0.05, N = 3SE +/- 0.03, N = 3SE +/- 0.08, N = 3SE +/- 0.06, N = 3SE +/- 0.05, N = 321.5121.4121.3121.3021.2113.1213.0913.0813.021. (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

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: H20-256cbdaehifg4080120160200SE +/- 0.37, N = 3SE +/- 0.72, N = 3SE +/- 0.19, N = 3SE +/- 1.13, N = 3SE +/- 0.60, N = 3SE +/- 0.24, N = 3SE +/- 0.30, N = 3SE +/- 0.28, N = 3169.05169.05168.80168.39168.05113.51113.34113.23112.881. (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