cp2k turin

2 x AMD EPYC 9755 128-Core testing with a AMD VOLCANO (RVOT1001B BIOS) and ASPEED on Ubuntu 24.04 via the Phoronix Test Suite.

HTML result view exported from: https://openbenchmarking.org/result/2410116-NE-CP2KTURIN55&grr.

cp2k turinProcessorMotherboardChipsetMemoryDiskGraphicsNetworkOSKernelCompilerFile-SystemScreen Resolutionabcde2 x AMD EPYC 9755 128-Core @ 2.70GHz (256 Cores / 512 Threads)AMD VOLCANO (RVOT1001B BIOS)AMD Device 153a1520GB512GB SAMSUNG MZVL2512HCJQ-00B00 + 3201GB Micron_7450_MTFDKCB3T2TFSASPEEDBroadcom NetXtreme BCM5720 PCIeUbuntu 24.046.8.0-45-generic (x86_64)GCC 13.2.0 + Clang 18.1.3ext41920x1200OpenBenchmarking.orgKernel Details- Transparent Huge Pages: madviseCompiler 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: acpi-cpufreq performance (Boost: Enabled) - CPU Microcode: 0xb002116Python Details- Python 3.12.3Security 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: Not affected + retbleed: Not affected + spec_rstack_overflow: Not affected + spec_store_bypass: Vulnerable + spectre_v1: Vulnerable: __user pointer sanitization and usercopy barriers only; no swapgs barriers + spectre_v2: Vulnerable; IBPB: disabled; STIBP: disabled; PBRSB-eIBRS: Not affected; BHI: Not affected + srbds: Not affected + tsx_async_abort: Not affected

cp2k turincp2k: H20-256cp2k: Fayalite-FISTcp2k: H20-64abcde138.88878.17614.055139.49378.26914.196138.31478.46814.024137.73478.2514.118138.61978.40614.203OpenBenchmarking.org

CP2K Molecular Dynamics

Input: H20-256

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: H20-256abcde306090120150SE +/- 0.07, N = 3SE +/- 0.38, N = 3138.89139.49138.31137.73138.621. (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.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: Fayalite-FISTabcde20406080100SE +/- 0.25, N = 3SE +/- 0.08, N = 378.1878.2778.4778.2578.411. (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: H20-64

OpenBenchmarking.orgSeconds, Fewer Is BetterCP2K Molecular Dynamics 2024.3Input: H20-64abcde48121620SE +/- 0.07, N = 3SE +/- 0.11, N = 314.0614.2014.0214.1214.201. (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