=== This is the CP2K Performance-Test === Updating 37739df8f..54edd9b74 Fast-forward arch/CRAY-XC40-gnu.psmp | 6 +- arch/CRAY-XC50-gnu.psmp | 6 +- arch/Darwin-gnu-arm64.psmp | 8 +- arch/Darwin-gnu-arm64.ssmp | 4 +- arch/JURECA-cpu.psmp | 6 +- arch/JURECA-gpu.psmp | 6 +- arch/Linux-gnu-aarch64.psmp | 6 +- arch/Linux-gnu-x86_64.psmp | 6 +- arch/Linux-intel-x86_64.psmp | 4 +- data/forcefield_section/H2O/SPC.sec | 47 ++++++ data/forcefield_section/H2O/SPCE.sec | 47 ++++++ data/forcefield_section/H2O/TIP3P.sec | 47 ++++++ data/forcefield_section/H2O/TIP3P_FLEXIBLE.sec | 45 ++++++ data/{Fist => forcefield_section}/UO2/Meis2.ffp | 0 data/{Fist => forcefield_section}/UO2/Meis2_k4.ffp | 0 data/{Fist => forcefield_section}/UO2/Morelon.ffp | 0 .../UO2/UO2-cell_opt.inp | 0 src/input/cp_parser_inpp_methods.F | 154 +++++++++--------- tests/Fist/regtest-water/H2O-SPC-6x6x6.inp | 179 +++++++++++++++++++++ tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp | 179 +++++++++++++++++++++ tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp | 179 +++++++++++++++++++++ .../regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp | 170 +++++++++++++++++++ tests/Fist/regtest-water/TEST_FILES | 6 + tests/TEST_DIRS | 1 + tools/input_editing/vim/vim.xsl | 2 +- 25 files changed, 1000 insertions(+), 108 deletions(-) create mode 100644 data/forcefield_section/H2O/SPC.sec create mode 100644 data/forcefield_section/H2O/SPCE.sec create mode 100644 data/forcefield_section/H2O/TIP3P.sec create mode 100644 data/forcefield_section/H2O/TIP3P_FLEXIBLE.sec rename data/{Fist => forcefield_section}/UO2/Meis2.ffp (100%) rename data/{Fist => forcefield_section}/UO2/Meis2_k4.ffp (100%) rename data/{Fist => forcefield_section}/UO2/Morelon.ffp (100%) rename data/{Fist => forcefield_section}/UO2/UO2-cell_opt.inp (100%) create mode 100644 tests/Fist/regtest-water/H2O-SPC-6x6x6.inp create mode 100644 tests/Fist/regtest-water/H2O-SPCE-6x6x6.inp create mode 100644 tests/Fist/regtest-water/H2O-TIP3P-6x6x6.inp create mode 100644 tests/Fist/regtest-water/H2O-TIP3P_FLEXIBLE-6x6x6.inp create mode 100644 tests/Fist/regtest-water/TEST_FILES Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 54edd9b74908cb6799e4027c76460839cb37bbc6 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.5.2, SPGLIB 1.16.2, # LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 15.01.2024 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.5.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/01 job id: 51061957 --- Point --- name: 10 plot: h2o_32_ri_rpa_mp2 regex: Total RI-RPA Time= label: RI-RPA (8n/2r/6t) --- Point --- name: 11 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-RPA (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/02 job id: 51061958 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/03 job id: 51061959 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/04 job id: 51061960 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/05 job id: 51061963 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/06 job id: 51061964 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/07 job id: 51061965 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/08 job id: 51061966 --- Point --- name: 110 plot: h2o_64_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 111 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/09 job id: 51061967 --- Point --- name: 200 plot: h2o_128_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 201 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/10 job id: 51061968 --- Point --- name: 202 plot: h2o_128_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 203 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/11 job id: 51061969 --- Point --- name: 204 plot: h2o_128_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 205 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/12 job id: 51061970 --- Point --- name: 206 plot: h2o_128_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 207 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/13 job id: 51061971 --- Point --- name: 208 plot: h2o_128_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 209 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/14 job id: 51061975 --- Point --- name: 210 plot: h2o_128_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 211 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/15 job id: 51061976 --- Point --- name: 400 plot: h2o_256_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 401 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/16 job id: 51061977 --- Point --- name: 402 plot: h2o_256_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 403 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/17 job id: 51061978 --- Point --- name: 404 plot: h2o_256_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 405 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/18 job id: 51061979 --- Point --- name: 406 plot: h2o_256_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 407 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/19 job id: 51061980 --- Point --- name: 408 plot: h2o_256_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 409 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/20 job id: 51061982 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/21 job id: 51061986 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/22 job id: 51061988 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/23 job id: 51061990 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/24 job id: 51061991 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/25 job id: 51061992 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/26 job id: 51061993 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/27 job id: 51061994 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.034 134.644 134.645 farming_run 1 2.0 134.092 134.094 134.603 134.605 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 4194304 0.0% 0.0% 100.0% flops 14 x 32 x 32 154140672 0.0% 0.0% 100.0% flops 29 x 32 x 32 159645696 0.0% 0.0% 100.0% flops 14 x 14 x 32 208732160 0.0% 0.0% 100.0% flops 29 x 14 x 32 212860928 0.0% 0.0% 100.0% flops 14 x 29 x 32 212860928 0.0% 0.0% 100.0% flops 29 x 29 x 32 227352576 0.0% 0.0% 100.0% flops 14 x 32 x 14 896801644032 0.0% 0.0% 100.0% flops 29 x 32 x 14 928925089792 0.0% 0.0% 100.0% flops 14 x 32 x 29 928925089792 0.0% 0.0% 100.0% flops 29 x 32 x 29 962100985856 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693169221632 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753639550976 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.164741E+12 0.0% 0.0% 100.0% flops max/rank 447.801317E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249492158 0.0% 0.0% 100.0% number of processed stacks 164328 0.0% 0.0% 100.0% average stack size 0.0 0.0 1518.3 marketing flops 7.165779E+12 ------------------------------------------------------------------------------- # multiplications 1160 max memory usage/rank 1.490506E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.028 115.232 115.233 qs_energies 1 2.0 0.000 0.000 115.028 115.031 mp2_main 1 3.0 0.000 0.000 112.849 112.852 mp2_gpw_main 1 4.0 0.038 0.044 111.823 111.827 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.765 93.191 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.612 55.040 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.161 41.019 46.136 get_2c_integrals 1 6.0 0.008 0.009 37.254 37.980 integrate_v_rspace 273 8.0 0.439 0.453 24.614 29.544 pw_transfer 6555 10.6 0.381 0.401 26.858 27.253 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.472 25.942 grid_integrate_task_list 273 9.0 20.511 25.908 20.511 25.908 fft_wrap_pw1pw2_100 2178 12.4 0.029 0.030 23.010 23.433 compute_2c_integrals 1 7.0 0.002 0.002 19.365 19.365 rpa_ri_compute_en 1 5.0 0.019 0.022 18.944 19.137 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.618 19.090 mp2_eri_2c_integrate_gpw 1 9.0 2.372 2.419 18.616 19.089 cp_fm_cholesky_decompose 12 8.2 17.852 18.561 17.852 18.561 cholesky_decomp 1 7.0 0.000 0.000 16.737 17.440 fft3d_s 5443 13.4 16.123 16.424 16.145 16.444 ao_to_mo_and_store_B_mult_1 272 7.0 10.770 15.321 10.770 15.321 calculate_wavefunction 272 8.0 5.377 5.505 12.306 12.963 rpa_num_int 1 6.0 0.000 0.004 10.650 10.650 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.637 10.639 calc_mat_Q 8 8.0 0.000 0.000 9.475 9.560 contract_S_to_Q 8 9.0 0.000 0.000 8.897 8.981 calc_potential_gpw 544 9.5 0.004 0.005 8.275 8.707 parallel_gemm_fm 14 9.1 0.000 0.000 8.502 8.598 parallel_gemm_fm_cosma 14 10.1 8.502 8.598 8.502 8.598 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.093 8.412 potential_pw2rs 545 10.0 0.106 0.108 7.480 8.102 create_integ_mat 1 6.0 0.029 0.036 7.774 7.774 collocate_single_gaussian 272 10.0 0.038 0.041 7.337 7.631 array2fm 1 7.0 0.000 0.000 6.742 7.212 pw_scatter_s 2720 13.7 4.359 4.521 4.359 4.521 pw_gather_s 2722 13.2 3.444 3.807 3.444 3.807 array2fm_buffer_send 1 8.0 2.952 3.171 2.952 3.171 pw_poisson_solve 545 10.5 1.119 1.169 2.207 2.459 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.826521, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2809.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.037 421.638 421.641 farming_run 1 2.0 420.612 420.625 421.584 421.588 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.243738E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 11030472. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.033 217.289 217.290 qs_energies 1 2.0 0.000 0.000 217.067 217.073 scf_env_do_scf 1 3.0 0.000 0.000 114.993 114.993 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.106 114.113 rebuild_ks_matrix 4 6.0 0.000 0.000 114.105 114.112 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 114.105 114.112 hfx_ks_matrix 4 8.0 0.001 0.001 113.761 113.767 integrate_four_center 4 9.0 0.153 0.465 113.760 113.766 integrate_four_center_main 4 10.0 0.096 0.425 102.306 105.533 integrate_four_center_bin 263 11.0 102.210 105.181 102.210 105.181 mp2_main 1 3.0 0.003 0.023 101.786 101.792 mp2_gpw_main 1 4.0 0.046 0.073 100.910 100.920 init_scf_loop 1 4.0 0.000 0.000 97.241 97.241 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.059 75.190 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.875 55.005 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.164 41.541 46.558 integrate_v_rspace 95 8.0 0.398 0.575 28.000 32.840 pw_transfer 2240 10.6 0.145 0.168 29.532 29.956 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.529 28.945 ao_to_mo_and_store_B_mult_1 91 7.0 10.655 28.621 10.655 28.621 grid_integrate_task_list 95 9.0 23.415 28.473 23.415 28.473 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.704 28.369 fft_wrap_pw1pw2_100 730 12.4 0.013 0.014 26.278 26.641 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.893 24.923 24.934 get_2c_integrals 1 6.0 0.000 0.000 20.086 20.121 compute_2c_integrals 1 7.0 0.002 0.003 19.069 19.073 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.695 18.943 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.871 18.694 18.943 fft3d_s 1823 13.4 18.488 18.748 18.502 18.761 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.750 17.750 calculate_wavefunction 91 8.0 2.017 2.045 9.630 9.842 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.579 8.840 9.208 potential_pw2rs 186 10.0 0.033 0.035 8.445 9.055 local_gemm 172 8.0 8.283 8.658 8.283 8.658 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.196 8.573 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.523 7.848 8.415 mp_sync 37 10.5 3.422 8.248 3.422 8.248 calc_potential_gpw 182 9.5 0.002 0.002 7.926 8.176 collocate_single_gaussian 91 10.0 0.017 0.022 7.776 8.041 integrate_four_center_load 4 10.0 0.000 0.000 6.780 6.784 hfx_load_balance 1 11.0 0.000 0.000 6.780 6.784 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.416 6.347 6.416 mp_sendrecv_dm3 2068 8.0 5.879 6.412 5.879 6.412 pw_gather_s 912 13.2 4.479 4.961 4.479 4.961 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.900967, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 453.509120E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 666596. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.042 54.295 54.297 qs_mol_dyn_low 1 2.0 0.003 0.004 53.990 53.998 qs_forces 11 3.9 0.002 0.002 53.933 53.933 qs_energies 11 4.9 0.002 0.007 52.408 52.421 scf_env_do_scf 11 5.9 0.000 0.001 46.467 46.468 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.371 44.371 qs_scf_new_mos 108 7.5 0.000 0.001 34.356 34.664 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.355 34.664 dbcsr_multiply_generic 2286 12.5 0.094 0.098 33.750 34.128 ot_scf_mini 108 9.5 0.002 0.003 32.597 32.781 multiply_cannon 2286 13.5 0.194 0.208 26.113 27.554 multiply_cannon_loop 2286 14.5 1.785 1.904 25.437 26.920 velocity_verlet 10 3.0 0.001 0.001 26.308 26.309 ot_mini 108 10.5 0.001 0.001 19.694 19.942 qs_ot_get_derivative 108 11.5 0.001 0.001 16.690 16.858 mp_waitall_1 245248 16.5 8.458 14.453 8.458 14.453 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 6.036 12.530 multiply_cannon_multrec 54864 15.5 3.700 5.748 7.594 10.944 qs_ot_get_p 119 10.4 0.001 0.002 8.304 8.568 rebuild_ks_matrix 119 8.3 0.000 0.000 7.839 7.997 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.014 7.838 7.997 mp_sum_l 7287 12.8 5.688 7.297 5.688 7.297 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.893 7.029 multiply_cannon_sync_h2d 54864 15.5 5.180 6.659 5.180 6.659 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.735 6.149 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.570 5.685 dbcsr_mm_accdrv_process 76910 16.1 1.779 2.860 3.807 5.511 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.353 5.393 init_scf_run 11 5.9 0.000 0.001 4.638 4.639 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.638 4.639 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.543 4.544 sum_up_and_integrate 119 10.3 0.001 0.003 4.453 4.459 integrate_v_rspace 119 11.3 0.002 0.002 4.442 4.450 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.340 4.341 cp_fm_redistribute_end 50 14.0 2.213 4.315 2.219 4.318 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.165 4.304 calculate_rho_elec 119 8.7 0.011 0.016 4.164 4.303 cp_fm_diag_elpa_base 50 14.0 2.094 4.212 2.097 4.221 multiply_cannon_metrocomm1 54864 15.5 0.056 0.065 1.756 3.179 calculate_dm_sparse 119 9.5 0.000 0.000 2.979 3.139 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.910 3.083 apply_single 119 13.6 0.000 0.000 2.909 3.083 acc_transpose_blocks 54864 15.5 0.217 0.242 2.156 2.703 ot_diis_step 108 11.5 0.006 0.006 2.683 2.684 jit_kernel_multiply 13 15.8 1.964 2.561 1.964 2.561 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.422 2.481 calculate_first_density_matrix 1 7.0 0.000 0.002 2.427 2.440 density_rs2pw 119 9.7 0.004 0.004 2.171 2.282 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.178 2.180 wfi_extrapolate 11 7.9 0.001 0.001 2.130 2.130 grid_integrate_task_list 119 12.3 2.012 2.108 2.012 2.108 init_scf_loop 11 6.9 0.001 0.004 2.076 2.076 mp_sum_d 4137 12.0 1.408 2.010 1.408 2.010 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.883 1.933 potential_pw2rs 119 12.3 0.004 0.004 1.839 1.854 pw_transfer 1439 11.6 0.052 0.058 1.687 1.764 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.612 1.692 make_m2s 4572 13.5 0.053 0.055 1.637 1.686 make_images 4572 14.5 0.133 0.139 1.556 1.604 transfer_rs2pw 487 10.6 0.005 0.006 1.381 1.473 mp_alltoall_d11v 2130 13.8 1.319 1.469 1.319 1.469 acc_transpose_blocks_sync 164592 16.5 1.168 1.426 1.168 1.426 grid_collocate_task_list 119 9.7 1.353 1.422 1.353 1.422 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.387 1.415 mp_waitany 12084 13.8 1.250 1.401 1.250 1.401 fft3d_ps 1201 14.6 0.370 0.475 1.325 1.396 transfer_pw2rs 487 13.2 0.005 0.006 1.338 1.349 fft_wrap_pw1pw2_140 487 13.2 0.107 0.114 1.250 1.329 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.774 1.191 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.297000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 490.496000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 109450. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.029 39.829 39.830 qs_mol_dyn_low 1 2.0 0.003 0.003 39.572 39.581 qs_forces 11 3.9 0.002 0.003 39.515 39.515 qs_energies 11 4.9 0.015 0.019 37.821 37.824 scf_env_do_scf 11 5.9 0.000 0.002 32.297 32.297 scf_env_do_scf_inner_loop 108 6.5 0.009 0.035 29.817 29.817 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.292 22.647 qs_scf_new_mos 108 7.5 0.001 0.001 21.055 21.292 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.055 21.291 ot_scf_mini 108 9.5 0.002 0.003 20.116 20.291 velocity_verlet 10 3.0 0.001 0.002 18.635 18.636 multiply_cannon 2286 13.5 0.210 0.220 16.970 18.525 multiply_cannon_loop 2286 14.5 1.188 1.251 15.764 17.266 ot_mini 108 10.5 0.001 0.001 12.349 12.591 mp_waitall_1 200699 16.5 5.670 10.686 5.670 10.686 qs_ot_get_derivative 108 11.5 0.001 0.001 9.973 10.147 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.065 9.350 multiply_cannon_multrec 27432 15.5 1.823 4.216 6.167 9.067 rebuild_ks_matrix 119 8.3 0.000 0.000 6.871 7.025 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.871 7.024 dbcsr_mm_accdrv_process 47894 16.0 3.531 5.662 4.261 6.333 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.041 6.182 qs_ot_get_p 119 10.4 0.001 0.001 4.809 5.026 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.791 4.641 mp_sum_l 7287 12.8 2.123 4.189 2.123 4.189 init_scf_run 11 5.9 0.000 0.001 4.167 4.168 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.167 4.168 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.009 4.059 apply_single 119 13.6 0.000 0.000 3.009 4.059 sum_up_and_integrate 119 10.3 0.001 0.001 3.767 3.773 integrate_v_rspace 119 11.3 0.002 0.003 3.753 3.760 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.668 3.702 calculate_rho_elec 119 8.7 0.021 0.024 3.667 3.701 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.099 3.118 make_m2s 4572 13.5 0.052 0.054 2.746 3.048 make_images 4572 14.5 0.205 0.242 2.656 2.962 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.693 2.693 calculate_first_density_matrix 1 7.0 0.000 0.000 2.641 2.643 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.398 2.484 init_scf_loop 11 6.9 0.000 0.000 2.453 2.453 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.351 2.352 ot_diis_step 108 11.5 0.011 0.011 2.327 2.328 cp_fm_redistribute_end 50 14.0 1.190 2.321 1.194 2.324 cp_fm_diag_elpa_base 50 14.0 1.096 2.224 1.125 2.263 calculate_dm_sparse 119 9.5 0.000 0.001 2.104 2.181 multiply_cannon_sync_h2d 27432 15.5 1.686 2.157 1.686 2.157 density_rs2pw 119 9.7 0.004 0.004 1.970 2.052 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.956 1.958 acc_transpose_blocks 27432 15.5 0.114 0.119 1.611 1.952 jit_kernel_multiply 10 16.5 0.672 1.933 0.672 1.933 grid_integrate_task_list 119 12.3 1.830 1.931 1.830 1.931 pw_transfer 1439 11.6 0.065 0.069 1.898 1.930 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.806 1.841 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.689 1.728 make_images_data 4572 15.5 0.047 0.055 1.272 1.649 prepare_preconditioner 11 7.9 0.000 0.000 1.559 1.586 make_preconditioner 11 8.9 0.000 0.000 1.559 1.586 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.462 1.517 potential_pw2rs 119 12.3 0.006 0.006 1.504 1.515 fft3d_ps 1201 14.6 0.521 0.579 1.437 1.467 wfi_extrapolate 11 7.9 0.001 0.001 1.467 1.467 mp_alltoall_d11v 2130 13.8 1.250 1.464 1.250 1.464 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.127 1.461 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.417 1.450 grid_collocate_task_list 119 9.7 1.287 1.346 1.287 1.346 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.276 1.283 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.229 1.274 transfer_rs2pw 487 10.6 0.005 0.005 1.111 1.224 qs_energies_init_hamiltonians 11 5.9 0.026 0.036 1.048 1.049 mp_sum_d 4137 12.0 0.567 1.041 0.567 1.041 mp_allgather_i34 2286 14.5 0.630 1.029 0.630 1.029 transfer_pw2rs 487 13.2 0.004 0.005 0.952 0.962 acc_transpose_blocks_sync 82296 16.5 0.818 0.950 0.818 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.889 0.902 acc_transpose_blocks_kernels 27432 16.5 0.187 0.277 0.655 0.861 make_images_sizes 4572 15.5 0.005 0.005 0.586 0.846 mp_alltoall_i44 4572 16.5 0.582 0.841 0.582 0.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.830000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.909091, yerr=1.164204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.105408E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.063 32.580 32.582 qs_mol_dyn_low 1 2.0 0.003 0.003 32.058 32.066 qs_forces 11 3.9 0.002 0.003 32.000 32.001 qs_energies 11 4.9 0.002 0.009 30.436 30.438 scf_env_do_scf 11 5.9 0.001 0.002 25.637 25.637 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 23.182 23.183 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.971 17.030 qs_scf_new_mos 108 7.5 0.001 0.001 15.462 15.477 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.462 15.477 velocity_verlet 10 3.0 0.002 0.002 15.169 15.170 ot_scf_mini 108 9.5 0.002 0.003 14.706 14.719 multiply_cannon 2286 13.5 0.193 0.197 13.715 14.422 multiply_cannon_loop 2286 14.5 0.859 0.919 12.951 13.649 ot_mini 108 10.5 0.001 0.001 9.085 9.102 qs_ot_get_derivative 108 11.5 0.001 0.001 7.597 7.610 multiply_cannon_multrec 18288 15.5 1.905 2.846 7.021 7.270 rebuild_ks_matrix 119 8.3 0.000 0.000 6.023 6.036 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.036 6.022 6.035 dbcsr_mm_accdrv_process 38222 16.0 4.962 5.752 5.021 5.818 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.295 5.307 mp_waitall_1 158411 16.6 2.648 3.677 2.648 3.677 init_scf_run 11 5.9 0.000 0.001 3.577 3.577 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.577 3.577 sum_up_and_integrate 119 10.3 0.001 0.004 3.554 3.560 integrate_v_rspace 119 11.3 0.002 0.003 3.541 3.549 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.861 3.425 qs_ot_get_p 119 10.4 0.001 0.002 3.382 3.407 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.285 3.290 calculate_rho_elec 119 8.7 0.031 0.031 3.285 3.290 init_scf_loop 11 6.9 0.001 0.003 2.437 2.439 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.461 2.399 calculate_first_density_matrix 1 7.0 0.000 0.002 2.353 2.354 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.973 2.340 apply_single 119 13.6 0.000 0.000 1.973 2.340 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.247 2.252 make_m2s 4572 13.5 0.044 0.045 1.839 1.974 density_rs2pw 119 9.7 0.004 0.004 1.842 1.952 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.943 1.944 calculate_dm_sparse 119 9.5 0.000 0.001 1.907 1.919 grid_integrate_task_list 119 12.3 1.802 1.900 1.802 1.900 make_images 4572 14.5 0.191 0.203 1.753 1.887 pw_transfer 1439 11.6 0.065 0.069 1.866 1.874 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.773 1.783 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.721 1.728 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.689 1.700 cp_fm_diag_elpa_base 50 14.0 1.666 1.677 1.687 1.698 acc_transpose_blocks 18288 15.5 0.078 0.082 1.618 1.693 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.690 1.692 prepare_preconditioner 11 7.9 0.000 0.000 1.661 1.663 make_preconditioner 11 8.9 0.000 0.001 1.661 1.663 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.521 1.602 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.508 1.515 ot_diis_step 108 11.5 0.011 0.012 1.473 1.473 mp_sum_l 7287 12.8 1.040 1.455 1.040 1.455 fft_wrap_pw1pw2_140 487 13.2 0.179 0.182 1.430 1.439 potential_pw2rs 119 12.3 0.007 0.008 1.354 1.356 fft3d_ps 1201 14.6 0.546 0.569 1.327 1.337 grid_collocate_task_list 119 9.7 1.234 1.307 1.234 1.307 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.249 1.253 multiply_cannon_sync_h2d 18288 15.5 1.058 1.207 1.058 1.207 wfi_extrapolate 11 7.9 0.001 0.001 1.170 1.170 transfer_rs2pw 487 10.6 0.005 0.005 1.009 1.136 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.412 1.063 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.980 0.981 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.945 0.962 make_images_data 4572 15.5 0.047 0.051 0.788 0.945 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.682 0.879 transfer_pw2rs 487 13.2 0.004 0.004 0.838 0.844 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.800 acc_transpose_blocks_kernels 18288 16.5 0.215 0.225 0.786 0.799 acc_transpose_blocks_sync 54864 16.5 0.734 0.792 0.734 0.792 mp_alltoall_d11v 2130 13.8 0.679 0.769 0.679 0.769 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.009 0.678 0.739 cp_fm_cholesky_invert 11 10.9 0.708 0.711 0.708 0.711 mp_alltoall_z22v 1201 16.6 0.631 0.698 0.631 0.698 mp_waitany 9880 13.7 0.561 0.694 0.561 0.694 transfer_rs2pw_140 130 11.5 0.115 0.118 0.536 0.652 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.582000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=1.402477 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 558.092288E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.031 36.443 36.444 qs_mol_dyn_low 1 2.0 0.003 0.005 36.239 36.246 qs_forces 11 3.9 0.003 0.004 36.105 36.106 qs_energies 11 4.9 0.016 0.028 34.403 34.408 scf_env_do_scf 11 5.9 0.001 0.002 29.213 29.214 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.784 25.784 dbcsr_multiply_generic 2286 12.5 0.112 0.128 19.733 19.831 velocity_verlet 10 3.0 0.002 0.002 18.431 18.436 qs_scf_new_mos 108 7.5 0.001 0.001 17.727 17.784 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.727 17.783 ot_scf_mini 108 9.5 0.003 0.003 16.700 16.766 multiply_cannon 2286 13.5 0.216 0.223 16.038 16.366 multiply_cannon_loop 2286 14.5 1.531 1.610 15.101 15.467 ot_mini 108 10.5 0.001 0.001 10.223 10.292 multiply_cannon_multrec 27432 15.5 2.466 3.141 9.021 9.296 qs_ot_get_derivative 108 11.5 0.001 0.001 8.372 8.440 dbcsr_mm_accdrv_process 47916 15.9 6.016 7.700 6.450 7.788 rebuild_ks_matrix 119 8.3 0.000 0.000 6.319 6.375 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.319 6.375 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.606 5.657 qs_ot_get_p 119 10.4 0.001 0.002 3.665 3.746 init_scf_run 11 5.9 0.000 0.001 3.731 3.732 scf_env_initial_rho_setup 11 6.9 0.005 0.007 3.731 3.731 sum_up_and_integrate 119 10.3 0.001 0.002 3.490 3.501 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.034 3.495 integrate_v_rspace 119 11.3 0.002 0.003 3.479 3.489 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.379 3.434 calculate_rho_elec 119 8.7 0.040 0.046 3.379 3.433 init_scf_loop 11 6.9 0.001 0.005 3.409 3.409 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.158 2.637 apply_single 119 13.6 0.000 0.000 2.157 2.637 prepare_preconditioner 11 7.9 0.000 0.000 2.533 2.542 make_preconditioner 11 8.9 0.000 0.000 2.533 2.542 acc_transpose_blocks 27432 15.5 0.119 0.121 2.418 2.517 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.140 2.469 make_m2s 4572 13.5 0.054 0.055 2.242 2.366 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.312 2.345 calculate_first_density_matrix 1 7.0 0.001 0.006 2.319 2.322 make_images 4572 14.5 0.274 0.333 2.136 2.259 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.229 2.239 mp_waitall_1 137007 16.6 1.666 2.237 1.666 2.237 calculate_dm_sparse 119 9.5 0.000 0.000 2.132 2.182 pw_transfer 1439 11.6 0.065 0.070 1.986 2.021 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.894 1.931 density_rs2pw 119 9.7 0.004 0.004 1.820 1.916 grid_integrate_task_list 119 12.3 1.831 1.898 1.831 1.898 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.870 1.872 cp_dbcsr_syevd 50 12.0 0.008 0.023 1.828 1.828 ot_diis_step 108 11.5 0.012 0.012 1.812 1.813 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.659 1.676 fft_wrap_pw1pw2_140 487 13.2 0.227 0.232 1.573 1.611 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.576 1.586 mp_sum_l 7287 12.8 1.015 1.576 1.015 1.576 cp_fm_diag_elpa_base 50 14.0 1.532 1.548 1.563 1.571 acc_transpose_blocks_sync 82296 16.5 1.449 1.549 1.449 1.549 fft3d_ps 1201 14.6 0.595 0.654 1.382 1.408 grid_collocate_task_list 119 9.7 1.255 1.333 1.255 1.333 wfi_extrapolate 11 7.9 0.001 0.001 1.326 1.326 potential_pw2rs 119 12.3 0.008 0.009 1.298 1.302 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.275 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.232 1.241 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.688 1.210 cp_fm_upper_to_full 72 14.2 0.820 1.165 0.820 1.165 qs_energies_init_hamiltonians 11 5.9 0.004 0.022 1.133 1.134 dbcsr_complete_redistribute 329 12.2 0.133 0.187 0.797 1.073 jit_kernel_multiply 6 15.9 0.368 1.062 0.368 1.062 transfer_rs2pw 487 10.6 0.004 0.005 0.920 1.029 make_images_data 4572 15.5 0.048 0.052 0.827 0.949 hybrid_alltoall_any 4725 16.4 0.066 0.155 0.712 0.883 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.605 0.878 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.877 acc_transpose_blocks_kernels 27432 16.5 0.269 0.278 0.820 0.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.809 mp_alltoall_d11v 2130 13.8 0.724 0.800 0.724 0.800 transfer_pw2rs 487 13.2 0.004 0.004 0.732 0.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.444000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.636364, yerr=3.891079 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 631.693312E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.074 29.438 29.471 qs_mol_dyn_low 1 2.0 0.003 0.003 29.174 29.196 qs_forces 11 3.9 0.002 0.002 29.115 29.116 qs_energies 11 4.9 0.001 0.001 27.395 27.397 scf_env_do_scf 11 5.9 0.001 0.001 22.579 22.580 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.026 20.027 velocity_verlet 10 3.0 0.002 0.002 14.978 14.981 dbcsr_multiply_generic 2286 12.5 0.092 0.094 13.241 13.327 qs_scf_new_mos 108 7.5 0.001 0.001 12.154 12.177 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.154 12.176 ot_scf_mini 108 9.5 0.002 0.002 11.430 11.451 multiply_cannon 2286 13.5 0.224 0.229 10.443 11.018 multiply_cannon_loop 2286 14.5 0.639 0.664 9.501 9.694 ot_mini 108 10.5 0.001 0.001 6.490 6.516 multiply_cannon_multrec 9144 15.5 1.674 1.865 5.939 6.124 rebuild_ks_matrix 119 8.3 0.000 0.000 5.916 5.939 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.916 5.939 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.266 5.286 qs_ot_get_derivative 108 11.5 0.001 0.001 5.181 5.202 dbcsr_mm_accdrv_process 12550 15.8 3.707 4.181 4.151 4.223 sum_up_and_integrate 119 10.3 0.001 0.001 3.514 3.517 integrate_v_rspace 119 11.3 0.003 0.003 3.504 3.507 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.475 3.479 calculate_rho_elec 119 8.7 0.060 0.061 3.475 3.479 init_scf_run 11 5.9 0.000 0.001 3.375 3.375 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.374 3.375 qs_ot_get_p 119 10.4 0.010 0.020 3.047 3.080 init_scf_loop 11 6.9 0.000 0.000 2.530 2.531 calculate_first_density_matrix 1 7.0 0.000 0.000 2.228 2.229 pw_transfer 1439 11.6 0.066 0.068 2.170 2.179 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.076 2.087 make_m2s 4572 13.5 0.033 0.034 1.926 2.081 mp_waitall_1 115863 16.7 1.481 2.022 1.481 2.022 make_images 4572 14.5 0.270 0.300 1.836 1.991 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.961 1.964 grid_integrate_task_list 119 12.3 1.870 1.944 1.870 1.944 density_rs2pw 119 9.7 0.003 0.003 1.846 1.938 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.757 1.778 calculate_dm_sparse 119 9.5 0.000 0.000 1.752 1.772 prepare_preconditioner 11 7.9 0.000 0.000 1.739 1.744 make_preconditioner 11 8.9 0.000 0.000 1.739 1.744 fft_wrap_pw1pw2_140 487 13.2 0.325 0.331 1.708 1.719 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.712 1.713 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.621 1.652 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.549 1.550 acc_transpose_blocks 9144 15.5 0.043 0.044 1.419 1.462 fft3d_ps 1201 14.6 0.651 0.664 1.427 1.436 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.415 1.424 cp_fm_diag_elpa_base 50 14.0 1.387 1.405 1.413 1.422 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.408 1.418 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.364 1.372 grid_collocate_task_list 119 9.7 1.301 1.371 1.301 1.371 potential_pw2rs 119 12.3 0.010 0.011 1.308 1.310 ot_diis_step 108 11.5 0.013 0.013 1.293 1.294 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.227 1.272 apply_single 119 13.6 0.000 0.000 1.227 1.272 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.222 1.223 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.127 1.133 wfi_extrapolate 11 7.9 0.001 0.001 1.096 1.096 hybrid_alltoall_any 4725 16.4 0.065 0.179 0.799 1.045 make_images_data 4572 15.5 0.042 0.046 0.830 1.024 jit_kernel_multiply 6 15.6 0.404 1.019 0.404 1.019 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.877 0.931 transfer_rs2pw 487 10.6 0.004 0.004 0.819 0.914 mp_alltoall_d11v 2130 13.8 0.815 0.896 0.815 0.896 cp_fm_cholesky_invert 11 10.9 0.867 0.870 0.867 0.870 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.846 0.853 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.771 0.774 acc_transpose_blocks_sync 27432 16.5 0.714 0.756 0.714 0.756 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.666 0.710 mp_allgather_i34 2286 14.5 0.257 0.701 0.257 0.701 transfer_pw2rs 487 13.2 0.003 0.004 0.685 0.688 mp_alltoall_z22v 1201 16.6 0.650 0.684 0.650 0.684 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.647 0.651 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.347 0.622 mp_sum_l 7287 12.8 0.434 0.599 0.434 0.599 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.471000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=596.636364, yerr=9.819024 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 775.495680E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.033 43.133 43.134 qs_mol_dyn_low 1 2.0 0.003 0.004 42.842 42.849 qs_forces 11 3.9 0.002 0.003 42.737 42.737 qs_energies 11 4.9 0.006 0.041 40.711 40.714 scf_env_do_scf 11 5.9 0.001 0.002 35.001 35.001 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.130 27.132 velocity_verlet 10 3.0 0.002 0.002 24.270 24.281 dbcsr_multiply_generic 2286 12.5 0.100 0.102 18.924 19.191 qs_scf_new_mos 108 7.5 0.001 0.001 17.354 17.448 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.353 17.447 ot_scf_mini 108 9.5 0.002 0.002 16.177 16.275 multiply_cannon 2286 13.5 0.297 0.301 14.968 15.906 multiply_cannon_loop 2286 14.5 0.862 0.896 13.720 14.688 ot_mini 108 10.5 0.001 0.001 9.786 9.899 multiply_cannon_multrec 9144 15.5 3.304 4.506 8.795 8.946 init_scf_loop 11 6.9 0.000 0.000 7.843 7.844 qs_ot_get_derivative 108 11.5 0.001 0.001 7.737 7.837 rebuild_ks_matrix 119 8.3 0.000 0.000 7.319 7.457 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.318 7.456 prepare_preconditioner 11 7.9 0.000 0.000 6.788 6.801 make_preconditioner 11 8.9 0.000 0.000 6.788 6.801 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.597 6.724 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.357 6.678 dbcsr_mm_accdrv_process 12550 15.8 4.656 6.469 5.351 6.595 cp_fm_upper_to_full 72 14.2 3.169 4.542 3.169 4.542 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.255 4.262 calculate_rho_elec 119 8.7 0.117 0.120 4.254 4.262 sum_up_and_integrate 119 10.3 0.001 0.001 3.893 3.900 integrate_v_rspace 119 11.3 0.003 0.003 3.883 3.889 qs_ot_get_p 119 10.4 0.023 0.048 3.540 3.677 init_scf_run 11 5.9 0.000 0.001 3.579 3.579 scf_env_initial_rho_setup 11 6.9 0.002 0.003 3.578 3.578 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.833 3.220 mp_waitall_1 94719 16.7 2.207 3.173 2.207 3.173 pw_transfer 1439 11.6 0.069 0.070 3.069 3.075 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.970 2.976 dbcsr_complete_redistribute 329 12.2 0.281 0.285 1.977 2.806 fft_wrap_pw1pw2_140 487 13.2 0.649 0.652 2.533 2.542 make_m2s 4572 13.5 0.037 0.037 2.391 2.536 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.180 2.486 apply_single 119 13.6 0.000 0.000 2.180 2.486 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.663 2.478 make_images 4572 14.5 0.356 0.390 2.269 2.414 calculate_dm_sparse 119 9.5 0.000 0.000 2.287 2.304 density_rs2pw 119 9.7 0.003 0.003 2.272 2.302 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.426 2.235 mp_alltoall_i22 627 13.8 1.409 2.201 1.409 2.201 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.277 2.149 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.083 2.134 grid_integrate_task_list 119 12.3 2.092 2.127 2.092 2.127 calculate_first_density_matrix 1 7.0 0.000 0.000 2.101 2.104 qs_ot_p2m_diag 50 11.0 0.044 0.044 2.052 2.055 ot_diis_step 108 11.5 0.014 0.015 2.022 2.023 fft3d_ps 1201 14.6 0.869 0.887 1.890 1.893 acc_transpose_blocks 9144 15.5 0.045 0.046 1.814 1.876 qs_energies_init_hamiltonians 11 5.9 0.005 0.012 1.803 1.803 mp_sum_l 7287 12.8 1.019 1.799 1.019 1.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.797 1.798 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.694 1.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.544 1.587 grid_collocate_task_list 119 9.7 1.531 1.559 1.531 1.559 wfi_extrapolate 11 7.9 0.001 0.001 1.411 1.411 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.400 1.401 cp_fm_cholesky_invert 11 10.9 1.397 1.400 1.397 1.400 cp_fm_diag_elpa_base 50 14.0 1.257 1.310 1.399 1.399 potential_pw2rs 119 12.3 0.014 0.014 1.377 1.379 qs_ot_get_orbitals 108 10.5 0.000 0.001 1.318 1.339 hybrid_alltoall_any 4725 16.4 0.091 0.155 1.086 1.306 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.278 1.288 mp_alltoall_d11v 2130 13.8 1.206 1.263 1.206 1.263 make_images_data 4572 15.5 0.046 0.050 0.998 1.194 acc_transpose_blocks_sync 27432 16.5 1.107 1.166 1.107 1.166 qs_env_update_s_mstruct 11 6.9 0.011 0.014 1.116 1.141 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.000 1.051 jit_kernel_multiply 6 15.8 0.666 1.021 0.666 1.021 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.930 0.942 qs_create_task_list 11 7.9 0.001 0.002 0.928 0.941 generate_qs_task_list 11 8.9 0.368 0.387 0.927 0.941 mp_alltoall_z22v 1201 16.6 0.884 0.916 0.884 0.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.134000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=725.818182, yerr=12.437613 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.903936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 81.860 81.861 qs_mol_dyn_low 1 2.0 0.003 0.004 81.336 81.527 qs_forces 11 3.9 0.003 0.003 81.264 81.267 qs_energies 11 4.9 0.001 0.002 78.415 78.436 scf_env_do_scf 11 5.9 0.000 0.001 69.428 69.431 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.886 63.886 dbcsr_multiply_generic 2055 12.4 0.108 0.124 50.487 50.697 qs_scf_new_mos 99 7.5 0.000 0.001 46.856 46.944 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.856 46.943 ot_scf_mini 99 9.5 0.002 0.002 44.489 44.554 multiply_cannon 2055 13.4 0.183 0.187 42.174 43.077 velocity_verlet 10 3.0 0.001 0.002 42.793 42.794 multiply_cannon_loop 2055 14.4 1.768 1.813 41.182 42.081 ot_mini 99 10.5 0.001 0.001 26.236 26.302 qs_ot_get_derivative 99 11.5 0.001 0.001 19.428 19.506 multiply_cannon_multrec 49320 15.4 11.428 11.948 17.406 18.127 rebuild_ks_matrix 110 8.3 0.000 0.001 14.489 14.585 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.488 14.584 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.705 12.792 mp_waitall_1 220248 16.4 10.376 11.268 10.376 11.268 multiply_cannon_sync_h2d 49320 15.4 9.659 10.314 9.659 10.314 qs_ot_get_p 110 10.4 0.001 0.001 9.834 9.953 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.420 7.955 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.201 7.811 apply_single 110 13.6 0.000 0.001 7.201 7.811 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 6.282 7.320 sum_up_and_integrate 110 10.3 0.002 0.003 7.009 7.024 integrate_v_rspace 110 11.3 0.002 0.003 6.984 7.004 init_scf_run 11 5.9 0.000 0.001 6.830 6.830 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.830 6.830 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.644 6.685 ot_diis_step 99 11.5 0.006 0.006 6.598 6.598 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.328 6.446 calculate_rho_elec 110 8.6 0.020 0.024 6.328 6.445 dbcsr_mm_accdrv_process 87628 16.1 3.016 3.104 5.847 6.111 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.818 5.818 init_scf_loop 11 6.9 0.000 0.000 5.515 5.515 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.345 5.380 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.243 5.271 cp_fm_diag_elpa_base 48 14.0 5.230 5.260 5.241 5.269 mp_sum_l 6594 12.7 3.910 4.704 3.910 4.704 make_m2s 4110 13.4 0.060 0.064 3.944 4.057 wfi_extrapolate 11 7.9 0.001 0.001 4.044 4.044 make_images 4110 14.4 0.177 0.191 3.849 3.964 calculate_dm_sparse 110 9.5 0.001 0.001 3.748 3.850 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.589 3.593 density_rs2pw 110 9.6 0.004 0.004 3.365 3.556 grid_integrate_task_list 110 12.3 3.265 3.399 3.265 3.399 prepare_preconditioner 11 7.9 0.000 0.000 3.342 3.364 make_preconditioner 11 8.9 0.000 0.000 3.342 3.364 multiply_cannon_metrocomm1 49320 15.4 0.065 0.067 2.222 3.299 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.214 3.252 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.137 3.184 pw_transfer 1331 11.6 0.055 0.068 3.103 3.181 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.123 3.159 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.015 3.095 calculate_first_density_matrix 1 7.0 0.000 0.000 2.684 2.689 fft_wrap_pw1pw2_140 451 13.1 0.310 0.330 2.557 2.645 potential_pw2rs 110 12.3 0.005 0.006 2.613 2.630 acc_transpose_blocks 49320 15.4 0.208 0.216 2.530 2.590 jit_kernel_multiply 13 15.9 2.550 2.563 2.550 2.563 mp_alltoall_d11v 2046 13.8 2.052 2.559 2.052 2.559 fft3d_ps 1111 14.6 0.799 0.890 2.307 2.367 grid_collocate_task_list 110 9.6 2.159 2.295 2.159 2.295 transfer_rs2pw 451 10.6 0.005 0.006 1.926 2.104 mp_waitany 14300 13.8 1.815 2.046 1.815 2.046 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.915 1.928 make_images_data 4110 15.4 0.044 0.048 1.773 1.911 mp_sum_d 3891 11.9 1.349 1.861 1.349 1.861 hybrid_alltoall_any 4261 16.3 0.083 0.483 1.554 1.858 cp_fm_cholesky_invert 11 10.9 1.850 1.854 1.850 1.854 transfer_pw2rs 451 13.1 0.006 0.007 1.754 1.763 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.666 1.693 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.861000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.132007 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 593.092608E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1497015. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 70.193 70.195 qs_mol_dyn_low 1 2.0 0.003 0.005 69.744 69.755 qs_forces 11 3.9 0.003 0.003 69.631 69.638 qs_energies 11 4.9 0.029 0.050 66.293 66.301 scf_env_do_scf 11 5.9 0.001 0.001 57.079 57.082 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.420 49.420 dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.402 38.565 velocity_verlet 10 3.0 0.009 0.015 36.198 36.199 qs_scf_new_mos 99 7.5 0.001 0.001 33.471 33.607 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.470 33.607 multiply_cannon 2055 13.4 0.222 0.241 31.698 32.698 ot_scf_mini 99 9.5 0.003 0.004 31.798 31.911 multiply_cannon_loop 2055 14.4 1.157 1.189 30.371 31.301 ot_mini 99 10.5 0.001 0.001 18.464 18.596 multiply_cannon_multrec 24660 15.4 7.032 8.517 14.340 15.795 rebuild_ks_matrix 110 8.3 0.000 0.000 13.580 13.676 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 13.579 13.675 qs_ot_get_derivative 99 11.5 0.001 0.001 12.692 12.814 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.950 12.035 mp_waitall_1 176588 16.5 7.506 10.120 7.506 10.120 multiply_cannon_metrocomm3 24660 15.4 0.074 0.075 5.070 7.770 multiply_cannon_sync_h2d 24660 15.4 6.410 7.663 6.410 7.663 init_scf_loop 11 6.9 0.001 0.004 7.624 7.625 dbcsr_mm_accdrv_process 52282 16.1 5.657 6.710 7.136 7.459 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.485 7.119 apply_single 110 13.6 0.000 0.001 6.484 7.119 qs_ot_get_p 110 10.4 0.006 0.010 6.692 6.842 init_scf_run 11 5.9 0.000 0.001 6.654 6.654 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.653 6.654 sum_up_and_integrate 110 10.3 0.001 0.002 6.439 6.453 integrate_v_rspace 110 11.3 0.002 0.003 6.412 6.428 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.990 6.000 calculate_rho_elec 110 8.6 0.039 0.047 5.990 5.999 ot_diis_step 99 11.5 0.010 0.010 5.725 5.725 prepare_preconditioner 11 7.9 0.000 0.000 5.600 5.622 make_preconditioner 11 8.9 0.001 0.003 5.600 5.622 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.805 5.533 make_full_inverse_cholesky 11 9.9 0.000 0.001 5.191 5.345 make_m2s 4110 13.4 0.057 0.059 4.326 4.784 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.762 4.782 make_images 4110 14.4 0.406 0.464 4.214 4.667 cp_dbcsr_syevd 48 12.0 0.007 0.036 4.295 4.295 pw_transfer 1331 11.6 0.066 0.076 3.668 3.807 cp_fm_diag_elpa 48 13.0 0.001 0.003 3.703 3.719 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.561 3.705 cp_fm_diag_elpa_base 48 14.0 3.625 3.641 3.669 3.681 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.518 3.521 wfi_extrapolate 11 7.9 0.001 0.001 3.512 3.512 density_rs2pw 110 9.6 0.004 0.005 3.232 3.453 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.318 3.374 grid_integrate_task_list 110 12.3 3.152 3.323 3.152 3.323 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.159 3.193 calculate_dm_sparse 110 9.5 0.001 0.001 3.149 3.180 fft_wrap_pw1pw2_140 451 13.1 0.359 0.379 2.976 3.125 calculate_first_density_matrix 1 7.0 0.002 0.014 3.005 3.006 fft3d_ps 1111 14.6 1.116 1.353 2.652 2.806 hybrid_alltoall_any 4261 16.3 0.105 0.457 2.033 2.785 make_images_data 4110 15.4 0.049 0.053 2.305 2.782 cp_fm_cholesky_invert 11 10.9 2.602 2.609 2.602 2.609 potential_pw2rs 110 12.3 0.008 0.009 2.321 2.337 grid_collocate_task_list 110 9.6 2.171 2.303 2.171 2.303 mp_sum_l 6594 12.7 1.754 2.284 1.754 2.284 jit_kernel_multiply 10 16.4 1.111 2.177 1.111 2.177 mp_alltoall_d11v 2046 13.8 1.766 2.143 1.766 2.143 acc_transpose_blocks 24660 15.4 0.116 0.120 2.046 2.119 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.971 1.991 qs_energies_init_hamiltonians 11 5.9 0.038 0.048 1.961 1.968 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.786 1.806 transfer_rs2pw 451 10.6 0.006 0.007 1.490 1.728 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.711 1.720 mp_allgather_i34 2055 14.4 0.606 1.571 0.606 1.571 multiply_cannon_metrocomm4 22605 15.4 0.072 0.077 0.762 1.521 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.389 1.496 dbcsr_complete_redistribute 325 12.2 0.243 0.318 1.171 1.438 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.195000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.727273, yerr=6.397313 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 668.151808E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.083 61.255 61.256 qs_mol_dyn_low 1 2.0 0.003 0.005 60.873 60.888 qs_forces 11 3.9 0.003 0.009 60.360 60.361 qs_energies 11 4.9 0.003 0.008 57.144 57.148 scf_env_do_scf 11 5.9 0.001 0.003 49.104 49.105 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 40.387 40.388 velocity_verlet 10 3.0 0.001 0.002 33.376 33.392 dbcsr_multiply_generic 2055 12.4 0.110 0.115 29.075 29.375 qs_scf_new_mos 99 7.5 0.001 0.001 25.661 25.761 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.660 25.761 ot_scf_mini 99 9.5 0.003 0.003 24.410 24.535 multiply_cannon 2055 13.4 0.210 0.222 22.765 23.932 multiply_cannon_loop 2055 14.4 0.814 0.840 21.575 22.701 ot_mini 99 10.5 0.001 0.001 13.920 14.046 rebuild_ks_matrix 110 8.3 0.000 0.000 12.231 12.385 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.017 12.231 12.385 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.775 10.914 multiply_cannon_multrec 16440 15.4 3.503 4.303 9.756 10.514 mp_waitall_1 139946 16.5 7.310 10.456 7.310 10.456 qs_ot_get_derivative 99 11.5 0.001 0.001 9.375 9.498 init_scf_loop 11 6.9 0.001 0.004 8.683 8.685 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.705 7.617 prepare_preconditioner 11 7.9 0.000 0.000 6.885 6.904 make_preconditioner 11 8.9 0.001 0.002 6.885 6.904 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.177 6.533 sum_up_and_integrate 110 10.3 0.002 0.003 6.301 6.318 integrate_v_rspace 110 11.3 0.003 0.004 6.275 6.292 dbcsr_mm_accdrv_process 34862 16.1 5.366 5.821 6.097 6.240 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.777 5.786 calculate_rho_elec 110 8.6 0.059 0.059 5.777 5.785 qs_ot_get_p 110 10.4 0.001 0.003 5.622 5.774 init_scf_run 11 5.9 0.000 0.001 5.569 5.569 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.568 5.569 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.994 5.520 apply_single 110 13.6 0.000 0.000 4.994 5.520 make_m2s 4110 13.4 0.049 0.051 4.237 4.622 ot_diis_step 99 11.5 0.011 0.011 4.511 4.511 make_images 4110 14.4 0.398 0.522 4.121 4.506 qs_ot_p2m_diag 48 11.0 0.042 0.045 3.929 3.932 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.251 3.836 multiply_cannon_sync_h2d 16440 15.4 3.216 3.763 3.216 3.763 pw_transfer 1331 11.6 0.066 0.074 3.618 3.627 cp_dbcsr_syevd 48 12.0 0.003 0.006 3.555 3.556 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.511 3.523 grid_integrate_task_list 110 12.3 3.189 3.393 3.189 3.393 density_rs2pw 110 9.6 0.004 0.004 3.008 3.201 fft_wrap_pw1pw2_140 451 13.1 0.460 0.471 3.037 3.050 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.004 3.012 wfi_extrapolate 11 7.9 0.001 0.001 3.011 3.011 cp_fm_diag_elpa_base 48 14.0 2.934 2.965 3.000 3.008 make_images_data 4110 15.4 0.046 0.051 2.395 2.882 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.809 2.812 hybrid_alltoall_any 4261 16.3 0.108 0.381 2.159 2.777 cp_fm_cholesky_invert 11 10.9 2.728 2.735 2.728 2.735 calculate_dm_sparse 110 9.5 0.001 0.001 2.598 2.634 multiply_cannon_metrocomm4 14385 15.4 0.046 0.051 0.927 2.550 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.462 2.531 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.450 2.508 calculate_first_density_matrix 1 7.0 0.001 0.003 2.464 2.466 fft3d_ps 1111 14.6 1.118 1.128 2.428 2.439 mp_irecv_dv 48980 15.7 0.852 2.416 0.852 2.416 grid_collocate_task_list 110 9.6 2.219 2.408 2.219 2.408 mp_alltoall_d11v 2046 13.8 1.890 2.174 1.890 2.174 potential_pw2rs 110 12.3 0.010 0.011 2.132 2.142 mp_sum_l 6594 12.7 1.455 2.096 1.455 2.096 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.005 2.007 dbcsr_complete_redistribute 325 12.2 0.323 0.358 1.501 1.954 cp_fm_upper_to_full 70 14.2 1.407 1.769 1.407 1.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.667 acc_transpose_blocks 16440 15.4 0.078 0.081 1.572 1.615 cp_fm_cholesky_decompose 22 10.9 1.583 1.609 1.583 1.609 mp_allgather_i34 2055 14.4 0.505 1.594 0.505 1.594 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.548 transfer_rs2pw 451 10.6 0.005 0.006 1.315 1.509 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.505 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.023 1.474 mp_waitany 17072 13.8 1.148 1.355 1.148 1.355 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.284 1.291 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.256000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.545455, yerr=8.015481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 735.453184E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.033 66.944 66.946 qs_mol_dyn_low 1 2.0 0.003 0.003 66.673 66.683 qs_forces 11 3.9 0.003 0.003 66.609 66.609 qs_energies 11 4.9 0.001 0.002 63.219 63.222 scf_env_do_scf 11 5.9 0.000 0.001 54.632 54.634 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.906 42.907 velocity_verlet 10 3.0 0.002 0.002 37.568 37.570 dbcsr_multiply_generic 2055 12.4 0.117 0.120 31.267 31.491 qs_scf_new_mos 99 7.5 0.001 0.001 28.179 28.279 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.178 28.279 ot_scf_mini 99 9.5 0.003 0.003 26.486 26.582 multiply_cannon 2055 13.4 0.237 0.256 24.219 25.484 multiply_cannon_loop 2055 14.4 1.425 1.501 22.646 23.261 ot_mini 99 10.5 0.001 0.001 15.217 15.333 multiply_cannon_multrec 24660 15.4 4.124 6.870 13.375 14.495 rebuild_ks_matrix 110 8.3 0.000 0.000 12.024 12.123 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.024 12.123 init_scf_loop 11 6.9 0.000 0.000 11.679 11.680 qs_ot_get_derivative 99 11.5 0.001 0.001 10.990 11.089 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.632 10.720 dbcsr_mm_accdrv_process 52304 16.0 7.936 9.343 9.092 10.002 prepare_preconditioner 11 7.9 0.000 0.000 9.937 9.951 make_preconditioner 11 8.9 0.000 0.000 9.937 9.951 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.152 9.624 sum_up_and_integrate 110 10.3 0.001 0.002 6.273 6.286 mp_waitall_1 121746 16.5 4.292 6.264 4.292 6.264 integrate_v_rspace 110 11.3 0.003 0.003 6.247 6.259 qs_ot_get_p 110 10.4 0.001 0.002 6.106 6.243 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.912 5.924 calculate_rho_elec 110 8.6 0.077 0.081 5.911 5.923 make_m2s 4110 13.4 0.059 0.060 5.399 5.859 init_scf_run 11 5.9 0.000 0.001 5.833 5.833 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.832 5.833 make_images 4110 14.4 0.577 0.702 5.260 5.716 cp_fm_upper_to_full 70 14.2 3.393 4.910 3.393 4.910 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.206 4.221 ot_diis_step 99 11.5 0.011 0.011 4.189 4.190 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.087 4.164 apply_single 110 13.6 0.000 0.000 4.087 4.163 dbcsr_complete_redistribute 325 12.2 0.418 0.485 2.734 3.873 pw_transfer 1331 11.6 0.066 0.073 3.820 3.859 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.713 3.755 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.629 3.630 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.585 3.628 grid_integrate_task_list 110 12.3 3.296 3.476 3.296 3.476 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.395 3.459 calculate_dm_sparse 110 9.5 0.001 0.001 3.285 3.318 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.184 3.305 fft_wrap_pw1pw2_140 451 13.1 0.531 0.546 3.181 3.228 density_rs2pw 110 9.6 0.004 0.004 3.036 3.214 make_images_data 4110 15.4 0.049 0.052 2.639 3.107 hybrid_alltoall_any 4261 16.3 0.123 0.461 2.301 3.081 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.071 3.080 cp_fm_diag_elpa_base 48 14.0 2.922 2.982 3.069 3.079 wfi_extrapolate 11 7.9 0.001 0.001 3.045 3.045 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.464 3.009 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.776 2.880 mp_alltoall_i22 605 13.7 1.669 2.865 1.669 2.865 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.837 2.839 cp_fm_cholesky_invert 11 10.9 2.711 2.720 2.711 2.720 calculate_first_density_matrix 1 7.0 0.000 0.000 2.691 2.694 acc_transpose_blocks 24660 15.4 0.111 0.114 2.443 2.585 fft3d_ps 1111 14.6 1.152 1.192 2.540 2.556 multiply_cannon_sync_h2d 24660 15.4 2.385 2.500 2.385 2.500 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.436 2.471 grid_collocate_task_list 110 9.6 2.261 2.406 2.261 2.406 jit_kernel_multiply 11 15.8 0.808 2.317 0.808 2.317 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.243 2.244 potential_pw2rs 110 12.3 0.012 0.013 2.086 2.097 mp_alltoall_d11v 2046 13.8 1.797 1.973 1.797 1.973 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.846 1.861 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.818 1.856 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.616 1.709 cp_fm_cholesky_decompose 22 10.9 1.634 1.685 1.634 1.685 mp_allgather_i34 2055 14.4 0.656 1.670 0.656 1.670 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.631 1.642 acc_transpose_blocks_sync 73980 16.4 1.437 1.581 1.437 1.581 mp_sum_l 6594 12.7 0.954 1.531 0.954 1.531 multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.836 1.413 transfer_rs2pw 451 10.6 0.005 0.006 1.208 1.396 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.946000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.090909, yerr=8.774493 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 845.787136E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.029 54.799 54.800 qs_mol_dyn_low 1 2.0 0.003 0.003 54.531 54.541 qs_forces 11 3.9 0.003 0.003 54.213 54.214 qs_energies 11 4.9 0.001 0.001 50.585 50.590 scf_env_do_scf 11 5.9 0.000 0.001 42.427 42.427 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.753 34.754 velocity_verlet 10 3.0 0.002 0.002 31.035 31.053 dbcsr_multiply_generic 2055 12.4 0.107 0.108 22.960 23.145 qs_scf_new_mos 99 7.5 0.001 0.001 20.229 20.267 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.228 20.267 ot_scf_mini 99 9.5 0.002 0.002 18.977 19.002 multiply_cannon 2055 13.4 0.237 0.245 17.512 18.928 multiply_cannon_loop 2055 14.4 0.599 0.618 16.251 16.594 rebuild_ks_matrix 110 8.3 0.000 0.000 11.713 11.732 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.712 11.731 ot_mini 99 10.5 0.001 0.001 10.540 10.560 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.433 10.452 multiply_cannon_multrec 8220 15.4 3.165 4.331 7.568 8.388 init_scf_loop 11 6.9 0.000 0.000 7.629 7.631 mp_waitall_1 103326 16.6 5.670 7.286 5.670 7.286 qs_ot_get_derivative 99 11.5 0.001 0.001 6.862 6.886 sum_up_and_integrate 110 10.3 0.001 0.002 6.178 6.191 integrate_v_rspace 110 11.3 0.003 0.003 6.151 6.164 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.964 5.976 calculate_rho_elec 110 8.6 0.113 0.113 5.964 5.976 prepare_preconditioner 11 7.9 0.000 0.000 5.888 5.894 make_preconditioner 11 8.9 0.000 0.000 5.888 5.894 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.459 5.533 dbcsr_mm_accdrv_process 17442 15.9 3.097 4.099 4.264 5.184 init_scf_run 11 5.9 0.000 0.001 5.046 5.046 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.046 5.046 qs_ot_get_p 110 10.4 0.001 0.001 4.511 4.534 make_m2s 4110 13.4 0.037 0.039 4.148 4.446 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 2.965 4.442 make_images 4110 14.4 0.647 0.708 4.018 4.315 pw_transfer 1331 11.6 0.066 0.070 4.041 4.050 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.933 3.946 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.721 3.787 apply_single 110 13.6 0.000 0.000 3.720 3.787 ot_diis_step 99 11.5 0.012 0.012 3.655 3.655 grid_integrate_task_list 110 12.3 3.397 3.464 3.397 3.464 fft_wrap_pw1pw2_140 451 13.1 0.720 0.734 3.425 3.438 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.185 3.188 density_rs2pw 110 9.6 0.004 0.004 2.980 3.091 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.851 2.852 cp_fm_cholesky_invert 11 10.9 2.799 2.802 2.799 2.802 hybrid_alltoall_any 4261 16.3 0.199 0.848 2.199 2.730 wfi_extrapolate 11 7.9 0.001 0.001 2.683 2.683 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.659 2.660 make_images_data 4110 15.4 0.040 0.046 2.228 2.618 grid_collocate_task_list 110 9.6 2.365 2.524 2.365 2.524 calculate_dm_sparse 110 9.5 0.001 0.001 2.471 2.512 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.511 2.512 fft3d_ps 1111 14.6 1.290 1.301 2.476 2.490 multiply_cannon_sync_h2d 8220 15.4 2.394 2.455 2.394 2.455 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.353 2.362 cp_fm_diag_elpa_base 48 14.0 2.298 2.324 2.351 2.360 calculate_first_density_matrix 1 7.0 0.000 0.000 2.264 2.267 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.157 2.177 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.976 2.004 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 1.994 potential_pw2rs 110 12.3 0.015 0.015 1.984 1.985 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.874 1.886 mp_alltoall_d11v 2046 13.8 1.592 1.677 1.592 1.677 cp_fm_cholesky_decompose 22 10.9 1.625 1.643 1.625 1.643 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.605 1.608 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.487 1.599 mp_allgather_i34 2055 14.4 0.433 1.519 0.433 1.519 dbcsr_complete_redistribute 325 12.2 0.568 0.600 1.428 1.515 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.420 1.436 acc_transpose_blocks 8220 15.4 0.041 0.042 1.372 1.407 qs_create_task_list 11 7.9 0.000 0.001 1.201 1.300 generate_qs_task_list 11 8.9 0.373 0.441 1.201 1.299 transfer_rs2pw 451 10.6 0.005 0.005 1.088 1.223 jit_kernel_multiply 7 15.6 0.846 1.195 0.846 1.195 mp_waitany 9240 13.8 1.040 1.193 1.040 1.193 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.123 1.154 multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.671 1.137 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.800000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=797.454545, yerr=9.442300 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/14/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 1.612391E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1464624 0.0% 0.0% 100.0% average stack size 0.0 0.0 672.0 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 1.366770E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.044 87.394 87.396 qs_mol_dyn_low 1 2.0 0.003 0.004 87.087 87.097 qs_forces 11 3.9 0.003 0.003 87.021 87.021 qs_energies 11 4.9 0.001 0.002 82.909 82.911 scf_env_do_scf 11 5.9 0.000 0.001 72.272 72.272 velocity_verlet 10 3.0 0.002 0.002 55.501 55.507 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.251 44.253 dbcsr_multiply_generic 2055 12.4 0.122 0.127 29.859 29.961 init_scf_loop 11 6.9 0.000 0.000 27.951 27.954 qs_scf_new_mos 99 7.5 0.001 0.001 26.435 26.470 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.434 26.470 prepare_preconditioner 11 7.9 0.000 0.000 25.935 25.943 make_preconditioner 11 8.9 0.000 0.000 25.934 25.943 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.204 25.418 ot_scf_mini 99 9.5 0.002 0.002 24.636 24.666 multiply_cannon 2055 13.4 0.336 0.368 22.930 23.700 multiply_cannon_loop 2055 14.4 0.816 0.835 21.156 21.415 cp_fm_upper_to_full 70 14.2 12.670 18.127 12.670 18.127 ot_mini 99 10.5 0.001 0.001 13.946 13.976 rebuild_ks_matrix 110 8.3 0.001 0.001 13.877 13.915 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.877 13.915 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.589 12.624 dbcsr_complete_redistribute 325 12.2 0.998 1.016 7.245 10.434 multiply_cannon_multrec 8220 15.4 4.045 4.195 9.741 9.868 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.263 9.461 qs_ot_get_derivative 99 11.5 0.001 0.001 9.392 9.422 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.715 8.879 mp_alltoall_i22 605 13.7 5.357 8.581 5.357 8.581 mp_waitall_1 84994 16.7 7.324 8.179 7.324 8.179 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.444 7.480 calculate_rho_elec 110 8.6 0.222 0.223 7.443 7.480 sum_up_and_integrate 110 10.3 0.002 0.002 6.849 6.863 integrate_v_rspace 110 11.3 0.003 0.004 6.821 6.835 init_scf_run 11 5.9 0.000 0.001 6.365 6.365 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.365 6.365 pw_transfer 1331 11.6 0.075 0.076 5.762 5.770 dbcsr_mm_accdrv_process 11614 15.7 4.146 5.163 5.547 5.764 make_m2s 4110 13.4 0.043 0.043 5.253 5.741 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.645 5.653 make_images 4110 14.4 0.888 0.947 5.064 5.551 qs_ot_get_p 110 10.4 0.002 0.002 5.424 5.460 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.698 5.169 apply_single 110 13.6 0.000 0.000 4.698 5.169 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.767 5.114 cp_fm_cholesky_invert 11 10.9 5.075 5.079 5.075 5.079 fft_wrap_pw1pw2_140 451 13.1 1.366 1.370 4.974 4.981 ot_diis_step 99 11.5 0.015 0.016 4.539 4.539 density_rs2pw 110 9.6 0.004 0.004 3.907 3.926 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.905 3.913 grid_integrate_task_list 110 12.3 3.675 3.745 3.675 3.745 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.670 3.671 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.023 3.478 hybrid_alltoall_any 4261 16.3 0.263 0.565 2.762 3.476 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.459 3.462 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.394 3.394 fft3d_ps 1111 14.6 1.883 1.888 3.352 3.362 make_images_data 4110 15.4 0.045 0.048 2.737 3.329 wfi_extrapolate 11 7.9 0.001 0.001 3.311 3.311 calculate_dm_sparse 110 9.5 0.001 0.001 3.190 3.219 multiply_cannon_sync_h2d 8220 15.4 3.137 3.168 3.137 3.168 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.974 2.993 calculate_first_density_matrix 1 7.0 0.000 0.000 2.938 2.939 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.812 2.812 cp_fm_diag_elpa_base 48 14.0 2.282 2.481 2.811 2.811 grid_collocate_task_list 110 9.6 2.669 2.684 2.669 2.684 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.606 2.623 potential_pw2rs 110 12.3 0.021 0.021 2.387 2.389 acc_transpose_blocks 8220 15.4 0.042 0.042 2.336 2.386 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.190 2.263 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.172 mp_alltoall_d11v 2046 13.8 1.994 2.054 1.994 2.054 cp_fm_cholesky_decompose 22 10.9 1.946 1.958 1.946 1.958 qs_create_task_list 11 7.9 0.001 0.001 1.875 1.920 generate_qs_task_list 11 8.9 0.732 0.785 1.875 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.885 1.888 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.711 1.754 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.396000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1232.636364, yerr=54.267473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 633.524224E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 57745. MP_Allreduce 11087 796. MP_Sync 86 MP_Alltoall 2210 2528371. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.032 203.929 203.931 qs_mol_dyn_low 1 2.0 0.003 0.004 203.502 203.517 qs_forces 11 3.9 0.005 0.005 203.151 203.152 qs_energies 11 4.9 0.002 0.002 197.562 197.582 scf_env_do_scf 11 5.9 0.001 0.003 180.952 180.956 scf_env_do_scf_inner_loop 116 6.6 0.003 0.015 160.836 160.838 dbcsr_multiply_generic 2485 12.5 0.176 0.179 124.619 125.178 qs_scf_new_mos 116 7.6 0.001 0.001 122.154 122.420 qs_scf_loop_do_ot 116 8.6 0.001 0.001 122.153 122.420 velocity_verlet 10 3.0 0.001 0.002 121.754 121.758 ot_scf_mini 116 9.6 0.003 0.003 115.530 115.797 multiply_cannon 2485 13.5 0.233 0.240 100.965 102.615 multiply_cannon_loop 2485 14.5 2.357 2.416 98.856 100.420 ot_mini 116 10.6 0.001 0.001 65.434 65.661 multiply_cannon_multrec 59640 15.5 31.661 34.020 41.399 43.690 qs_ot_get_derivative 116 11.6 0.001 0.001 40.807 41.039 rebuild_ks_matrix 127 8.3 0.001 0.001 33.125 33.361 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.016 33.124 33.360 mp_waitall_1 264810 16.5 28.291 31.691 28.291 31.691 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.703 29.905 qs_ot_get_p 127 10.4 0.001 0.001 28.139 28.538 multiply_cannon_sync_h2d 59640 15.5 26.276 28.391 26.276 28.391 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.175 24.601 apply_single 127 13.6 0.001 0.001 24.175 24.600 ot_diis_step 116 11.6 0.007 0.008 24.376 24.377 qs_ot_p2m_diag 82 11.4 0.078 0.091 21.662 21.744 init_scf_loop 11 6.9 0.000 0.001 20.042 20.043 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.261 19.470 cp_dbcsr_syevd 82 12.4 0.005 0.005 18.883 18.884 multiply_cannon_metrocomm3 59640 15.5 0.117 0.121 15.888 17.806 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.011 16.047 cp_fm_diag_elpa_base 82 14.4 15.945 15.982 16.007 16.043 prepare_preconditioner 11 7.9 0.000 0.000 15.481 15.531 make_preconditioner 11 8.9 0.000 0.000 15.481 15.531 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.727 14.891 make_m2s 4970 13.5 0.103 0.113 13.554 14.013 make_images 4970 14.5 0.393 0.412 13.370 13.840 sum_up_and_integrate 127 10.3 0.002 0.004 13.713 13.732 integrate_v_rspace 127 11.3 0.003 0.004 13.655 13.674 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.853 13.018 calculate_rho_elec 127 8.7 0.044 0.063 12.853 13.018 init_scf_run 11 5.9 0.000 0.001 12.491 12.491 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.491 12.491 mp_sum_l 7884 12.9 8.851 9.902 8.851 9.902 dbcsr_mm_accdrv_process 123452 16.2 4.619 4.782 9.309 9.849 wfi_extrapolate 11 7.9 0.001 0.001 9.008 9.008 cp_fm_cholesky_invert 11 10.9 8.763 8.771 8.763 8.771 calculate_dm_sparse 127 9.5 0.001 0.001 8.537 8.617 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.338 8.484 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.945 8.025 pw_transfer 1535 11.6 0.073 0.091 7.435 7.609 make_images_data 4970 15.5 0.066 0.072 6.631 7.576 multiply_cannon_metrocomm1 59640 15.5 0.093 0.098 6.155 7.511 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.236 7.410 grid_integrate_task_list 127 12.3 7.003 7.395 7.003 7.395 hybrid_alltoall_any 5155 16.4 0.289 2.233 5.833 7.125 density_rs2pw 127 9.7 0.006 0.006 6.547 7.071 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.802 6.816 fft_wrap_pw1pw2_140 519 13.2 0.851 0.892 6.397 6.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.941 6.031 fft3d_ps 1281 14.7 2.181 2.823 5.257 5.576 mp_alltoall_d11v 2401 14.1 4.235 5.308 4.235 5.308 grid_collocate_task_list 127 9.7 4.805 5.203 4.805 5.203 cp_fm_cholesky_decompose 22 10.9 4.554 4.568 4.554 4.568 potential_pw2rs 127 12.3 0.009 0.010 4.303 4.318 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.931000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.454545, yerr=6.787202 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 846.032896E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58142. MP_Allreduce 11096 960. MP_Sync 86 MP_Alltoall 1955 4587211. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 187.631 187.632 qs_mol_dyn_low 1 2.0 0.003 0.004 187.183 187.278 qs_forces 11 3.9 0.004 0.005 186.462 186.464 qs_energies 11 4.9 0.009 0.025 179.675 179.685 scf_env_do_scf 11 5.9 0.001 0.001 163.291 163.301 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 130.856 130.859 velocity_verlet 10 3.0 0.002 0.006 117.644 117.659 dbcsr_multiply_generic 2485 12.5 0.186 0.192 96.590 97.799 qs_scf_new_mos 116 7.6 0.001 0.001 92.839 93.367 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.838 93.366 ot_scf_mini 116 9.6 0.004 0.004 88.077 88.658 multiply_cannon 2485 13.5 0.497 0.559 76.798 81.354 multiply_cannon_loop 2485 14.5 1.547 1.620 73.446 76.128 ot_mini 116 10.6 0.001 0.001 49.635 50.157 mp_waitall_1 212858 16.6 23.519 37.853 23.519 37.853 multiply_cannon_multrec 29820 15.5 20.910 24.465 31.461 35.300 rebuild_ks_matrix 127 8.3 0.001 0.001 31.957 32.633 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.043 31.956 32.632 init_scf_loop 11 6.9 0.000 0.000 32.348 32.350 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.688 29.307 qs_ot_get_derivative 116 11.6 0.001 0.002 27.941 28.522 multiply_cannon_metrocomm3 29820 15.5 0.098 0.103 15.377 28.363 prepare_preconditioner 11 7.9 0.000 0.000 28.050 28.126 make_preconditioner 11 8.9 0.000 0.000 28.050 28.126 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.784 27.303 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.868 23.015 apply_single 127 13.6 0.001 0.001 21.868 23.015 ot_diis_step 116 11.6 0.014 0.015 21.523 21.525 qs_ot_get_p 127 10.4 0.001 0.002 20.584 21.305 multiply_cannon_sync_h2d 29820 15.5 18.065 20.972 18.065 20.972 cp_fm_cholesky_invert 11 10.9 16.360 16.372 16.360 16.372 qs_ot_p2m_diag 82 11.4 0.186 0.214 15.687 15.720 make_m2s 4970 13.5 0.086 0.091 13.912 15.589 make_images 4970 14.5 1.158 1.365 13.698 15.375 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.500 14.500 sum_up_and_integrate 127 10.3 0.002 0.004 13.786 13.814 integrate_v_rspace 127 11.3 0.003 0.003 13.726 13.757 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.158 13.184 calculate_rho_elec 127 8.7 0.086 0.102 13.157 13.184 init_scf_run 11 5.9 0.000 0.001 11.445 11.447 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.445 11.446 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 11.021 11.437 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.396 11.429 cp_fm_diag_elpa_base 82 14.4 11.147 11.243 11.390 11.419 multiply_cannon_metrocomm4 27335 15.5 0.097 0.111 3.800 10.865 dbcsr_mm_accdrv_process 61726 16.2 5.339 6.179 9.999 10.544 mp_irecv_dv 68888 16.3 3.602 10.470 3.602 10.470 make_images_data 4970 15.5 0.066 0.076 8.178 10.261 hybrid_alltoall_any 5155 16.4 0.346 1.540 6.974 9.683 pw_transfer 1535 11.6 0.084 0.100 8.450 8.518 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.229 8.299 wfi_extrapolate 11 7.9 0.001 0.001 8.278 8.278 density_rs2pw 127 9.7 0.006 0.006 6.923 7.513 grid_integrate_task_list 127 12.3 7.103 7.451 7.103 7.451 fft_wrap_pw1pw2_140 519 13.2 0.924 0.952 7.293 7.376 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.240 7.043 cp_fm_cholesky_decompose 22 10.9 6.791 6.881 6.791 6.881 mp_sum_l 7884 12.9 4.098 6.596 4.098 6.596 calculate_dm_sparse 127 9.5 0.001 0.001 6.413 6.572 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.148 6.159 fft3d_ps 1281 14.7 2.805 3.011 5.810 5.881 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.219 5.405 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.317 5.391 grid_collocate_task_list 127 9.7 4.962 5.306 4.962 5.306 mp_alltoall_d11v 2401 14.1 4.073 5.112 4.073 5.112 mp_allgather_i34 2485 14.5 1.883 4.928 1.883 4.928 potential_pw2rs 127 12.3 0.015 0.017 4.358 4.374 dbcsr_complete_redistribute 393 12.7 0.823 0.903 3.169 4.004 mp_sum_d 4456 12.1 2.599 3.981 2.599 3.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.632000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=805.000000, yerr=1.477098 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 989.138944E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58208. MP_Allreduce 11082 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.070 173.387 173.388 qs_mol_dyn_low 1 2.0 0.003 0.004 172.964 172.976 qs_forces 11 3.9 0.004 0.005 172.876 172.877 qs_energies 11 4.9 0.001 0.002 166.396 166.407 scf_env_do_scf 11 5.9 0.001 0.001 150.859 150.862 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.390 116.391 velocity_verlet 10 3.0 0.001 0.002 111.235 111.236 dbcsr_multiply_generic 2507 12.6 0.185 0.189 81.720 82.827 qs_scf_new_mos 117 7.6 0.001 0.001 79.574 79.937 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.574 79.936 ot_scf_mini 117 9.6 0.003 0.004 75.356 75.727 multiply_cannon 2507 13.6 0.507 0.528 62.160 67.596 multiply_cannon_loop 2507 14.6 1.131 1.214 59.304 61.968 ot_mini 117 10.6 0.001 0.001 42.496 42.872 mp_waitall_1 170520 16.6 24.427 34.418 24.427 34.418 init_scf_loop 11 6.9 0.000 0.000 34.374 34.375 rebuild_ks_matrix 128 8.3 0.001 0.001 30.002 30.502 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 30.001 30.501 prepare_preconditioner 11 7.9 0.000 0.000 30.386 30.432 make_preconditioner 11 8.9 0.000 0.000 30.386 30.432 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.055 29.423 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.036 27.491 multiply_cannon_multrec 20056 15.6 13.070 15.785 22.540 25.342 multiply_cannon_metrocomm3 20056 15.6 0.061 0.065 15.159 24.598 qs_ot_get_derivative 117 11.6 0.001 0.002 22.994 23.368 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.603 20.556 apply_single 128 13.6 0.001 0.001 19.603 20.555 ot_diis_step 117 11.6 0.018 0.018 19.392 19.392 qs_ot_get_p 128 10.4 0.011 0.021 18.347 18.826 make_m2s 5014 13.6 0.078 0.083 14.472 15.601 multiply_cannon_sync_h2d 20056 15.6 13.690 15.455 13.690 15.455 make_images 5014 14.6 1.142 1.242 14.234 15.356 cp_fm_cholesky_invert 11 10.9 14.096 14.105 14.096 14.105 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.069 14.079 sum_up_and_integrate 128 10.3 0.002 0.002 13.820 13.844 integrate_v_rspace 128 11.3 0.003 0.004 13.761 13.786 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.433 13.467 calculate_rho_elec 128 8.7 0.128 0.143 13.433 13.467 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.020 13.021 init_scf_run 11 5.9 0.000 0.001 10.536 10.536 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.536 10.536 make_images_data 5014 15.6 0.064 0.075 8.690 10.214 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.878 9.899 cp_fm_diag_elpa_base 83 14.4 9.473 9.626 9.875 9.895 hybrid_alltoall_any 5200 16.5 0.445 2.016 7.572 9.737 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.100 9.376 multiply_cannon_metrocomm4 17549 15.6 0.064 0.073 3.475 9.105 dbcsr_mm_accdrv_process 41502 16.2 5.754 6.050 8.926 9.083 mp_irecv_dv 50230 16.2 3.347 8.842 3.347 8.842 pw_transfer 1547 11.6 0.085 0.102 8.695 8.793 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.472 8.578 grid_integrate_task_list 128 12.3 7.315 7.693 7.315 7.693 fft_wrap_pw1pw2_140 523 13.2 1.061 1.087 7.548 7.654 wfi_extrapolate 11 7.9 0.001 0.001 7.367 7.367 cp_fm_cholesky_decompose 22 10.9 7.217 7.275 7.217 7.275 cp_fm_upper_to_full 105 14.8 5.683 7.164 5.683 7.164 density_rs2pw 128 9.7 0.005 0.006 6.807 7.053 dbcsr_complete_redistribute 395 12.7 1.155 1.188 4.507 6.262 calculate_dm_sparse 128 9.5 0.001 0.001 5.940 6.030 fft3d_ps 1291 14.7 2.819 3.050 5.787 5.889 grid_collocate_task_list 128 9.7 5.155 5.637 5.155 5.637 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.405 5.411 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.584 5.279 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.374 5.123 mp_alltoall_d11v 2415 14.1 4.249 4.737 4.249 4.737 mp_sum_l 7950 12.9 3.250 4.720 3.250 4.720 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.533 4.663 mp_allgather_i34 2507 14.6 1.338 4.603 1.338 4.603 potential_pw2rs 128 12.3 0.020 0.021 4.250 4.261 transfer_fm_to_dbcsr 11 9.9 0.017 0.025 2.312 4.026 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.885 3.923 mp_alltoall_i22 716 14.1 1.942 3.852 1.942 3.852 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.732 3.733 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.460 3.508 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.388000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=932.181818, yerr=15.461496 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.159700E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3989 58390. MP_Allreduce 11050 1084. MP_Sync 86 MP_Alltoall 1700 12496399. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.149 185.923 185.947 qs_mol_dyn_low 1 2.0 0.003 0.004 185.346 185.400 qs_forces 11 3.9 0.005 0.016 185.228 185.239 qs_energies 11 4.9 0.002 0.007 178.103 178.116 scf_env_do_scf 11 5.9 0.001 0.002 161.351 161.362 velocity_verlet 10 3.0 0.002 0.002 122.974 122.977 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.057 115.058 dbcsr_multiply_generic 2485 12.5 0.190 0.195 79.951 80.561 qs_scf_new_mos 116 7.6 0.001 0.001 79.163 79.468 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.162 79.467 ot_scf_mini 116 9.6 0.004 0.005 74.661 74.936 multiply_cannon 2485 13.5 0.546 0.574 55.452 58.366 multiply_cannon_loop 2485 14.5 1.830 1.898 51.849 53.431 init_scf_loop 11 6.9 0.002 0.016 46.173 46.174 ot_mini 116 10.6 0.001 0.001 42.512 42.771 prepare_preconditioner 11 7.9 0.000 0.000 42.086 42.110 make_preconditioner 11 8.9 0.000 0.001 42.086 42.110 make_full_inverse_cholesky 11 9.9 0.012 0.020 35.607 40.705 multiply_cannon_multrec 29820 15.5 13.668 18.773 26.577 31.320 rebuild_ks_matrix 127 8.3 0.001 0.001 29.069 29.326 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.022 29.069 29.325 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.196 26.429 mp_waitall_1 146592 16.7 16.920 26.247 16.920 26.247 qs_ot_get_derivative 116 11.6 0.001 0.002 23.114 23.390 make_m2s 4970 13.5 0.090 0.096 20.138 21.187 make_images 4970 14.5 1.943 2.235 19.843 20.891 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.821 19.278 apply_single 127 13.6 0.001 0.001 18.821 19.278 ot_diis_step 116 11.6 0.017 0.018 19.262 19.264 qs_ot_get_p 127 10.4 0.002 0.003 18.408 18.726 cp_fm_upper_to_full 104 14.8 11.598 17.087 11.598 17.087 cp_fm_cholesky_invert 11 10.9 15.876 15.884 15.876 15.884 multiply_cannon_metrocomm3 29820 15.5 0.048 0.051 6.212 15.032 qs_ot_p2m_diag 82 11.4 0.338 0.386 14.270 14.319 sum_up_and_integrate 127 10.3 0.002 0.005 13.800 13.833 integrate_v_rspace 127 11.3 0.003 0.004 13.740 13.775 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.590 13.635 calculate_rho_elec 127 8.7 0.168 0.183 13.589 13.634 dbcsr_mm_accdrv_process 61748 16.2 8.331 9.340 12.484 12.956 dbcsr_complete_redistribute 393 12.7 1.489 1.614 9.142 12.949 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.893 12.894 make_images_data 4970 15.5 0.065 0.071 10.858 12.385 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.817 11.610 hybrid_alltoall_any 5155 16.4 0.524 2.174 9.502 11.279 multiply_cannon_sync_h2d 29820 15.5 10.380 11.040 10.380 11.040 init_scf_run 11 5.9 0.000 0.001 10.789 10.790 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.789 10.790 transfer_fm_to_dbcsr 11 9.9 0.001 0.010 6.457 10.195 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.641 9.835 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.779 9.794 cp_fm_diag_elpa_base 82 14.4 8.813 9.138 9.772 9.786 mp_alltoall_i22 712 14.1 5.700 9.691 5.700 9.691 pw_transfer 1535 11.6 0.085 0.101 9.066 9.149 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.842 8.928 fft_wrap_pw1pw2_140 519 13.2 1.243 1.281 7.896 7.993 grid_integrate_task_list 127 12.3 7.494 7.744 7.494 7.744 wfi_extrapolate 11 7.9 0.001 0.001 7.641 7.641 cp_fm_cholesky_decompose 22 10.9 7.430 7.517 7.430 7.517 multiply_cannon_metrocomm4 24850 15.5 0.078 0.088 2.704 7.095 density_rs2pw 127 9.7 0.005 0.006 6.718 7.072 mp_irecv_dv 75445 16.2 2.556 6.830 2.556 6.830 calculate_dm_sparse 127 9.5 0.001 0.001 6.277 6.378 fft3d_ps 1281 14.7 2.971 3.060 5.910 6.014 grid_collocate_task_list 127 9.7 5.230 5.510 5.230 5.510 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.438 5.507 mp_alltoall_d11v 2401 14.1 4.791 5.243 4.791 5.243 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.483 4.589 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.446 4.447 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.371 4.439 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.177 4.244 potential_pw2rs 127 12.3 0.023 0.024 4.160 4.177 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.947000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1084.545455, yerr=22.042783 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444712984576 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.519137E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108700816 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.105 168.205 168.214 qs_mol_dyn_low 1 2.0 0.003 0.003 167.649 167.673 qs_forces 11 3.9 0.004 0.004 167.551 167.554 qs_energies 11 4.9 0.001 0.002 160.165 160.174 scf_env_do_scf 11 5.9 0.001 0.002 142.850 142.862 velocity_verlet 10 3.0 0.002 0.002 109.938 109.942 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 107.448 107.450 dbcsr_multiply_generic 2485 12.5 0.182 0.188 71.627 72.081 qs_scf_new_mos 116 7.6 0.001 0.001 70.818 70.920 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.817 70.919 ot_scf_mini 116 9.6 0.003 0.004 66.451 66.544 multiply_cannon 2485 13.5 0.551 0.575 53.425 56.333 multiply_cannon_loop 2485 14.5 0.800 0.833 50.319 51.344 ot_mini 116 10.6 0.001 0.001 37.327 37.421 init_scf_loop 11 6.9 0.000 0.000 35.253 35.255 prepare_preconditioner 11 7.9 0.000 0.000 31.428 31.457 make_preconditioner 11 8.9 0.000 0.000 31.428 31.457 mp_waitall_1 124680 16.7 24.540 30.811 24.540 30.811 make_full_inverse_cholesky 11 9.9 0.017 0.028 29.360 29.620 rebuild_ks_matrix 127 8.3 0.001 0.001 28.866 29.014 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 28.866 29.013 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.322 26.460 multiply_cannon_multrec 9940 15.5 10.231 15.893 17.959 22.313 qs_ot_get_derivative 116 11.6 0.002 0.002 20.232 20.325 multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 12.811 20.231 cp_fm_cholesky_invert 11 10.9 17.968 17.974 17.968 17.974 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.182 17.373 apply_single 127 13.6 0.001 0.001 17.182 17.373 ot_diis_step 116 11.6 0.019 0.020 17.026 17.027 qs_ot_get_p 127 10.4 0.002 0.004 16.541 16.672 make_m2s 4970 13.5 0.064 0.068 14.389 15.346 make_images 4970 14.5 2.145 2.574 14.084 15.036 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.071 14.095 calculate_rho_elec 127 8.7 0.251 0.262 14.071 14.095 sum_up_and_integrate 127 10.3 0.002 0.002 14.024 14.073 integrate_v_rspace 127 11.3 0.004 0.004 13.964 14.012 qs_ot_p2m_diag 82 11.4 0.490 0.495 12.840 12.856 cp_dbcsr_syevd 82 12.4 0.005 0.005 11.699 11.700 multiply_cannon_sync_h2d 9940 15.5 10.618 11.042 10.618 11.042 init_scf_run 11 5.9 0.000 0.001 10.509 10.509 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.509 10.509 pw_transfer 1535 11.6 0.084 0.093 9.777 9.816 make_images_data 4970 15.5 0.054 0.063 8.226 9.610 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.556 9.601 hybrid_alltoall_any 5155 16.4 0.833 3.745 8.118 9.216 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.889 8.899 cp_fm_diag_elpa_base 82 14.4 8.656 8.729 8.885 8.895 fft_wrap_pw1pw2_140 519 13.2 1.661 1.696 8.472 8.518 grid_integrate_task_list 127 12.3 7.727 8.148 7.727 8.148 dbcsr_mm_accdrv_process 20590 16.1 3.252 4.434 7.385 8.095 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.885 7.954 cp_fm_cholesky_decompose 22 10.9 7.800 7.914 7.800 7.914 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.281 7.660 wfi_extrapolate 11 7.9 0.001 0.001 7.277 7.277 density_rs2pw 127 9.7 0.005 0.005 6.870 7.234 calculate_dm_sparse 127 9.5 0.001 0.001 6.205 6.285 fft3d_ps 1281 14.7 3.116 3.229 6.035 6.064 grid_collocate_task_list 127 9.7 5.528 5.843 5.528 5.843 multiply_cannon_metrocomm4 7455 15.5 0.025 0.028 1.862 5.779 mp_irecv_dv 28618 15.9 1.822 5.688 1.822 5.688 dbcsr_complete_redistribute 393 12.7 2.086 2.163 5.100 5.493 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.238 5.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.139 5.151 mp_alltoall_d11v 2401 14.1 4.463 5.070 4.463 5.070 mp_allgather_i34 2485 14.5 1.309 4.534 1.309 4.534 potential_pw2rs 127 12.3 0.026 0.026 4.276 4.280 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.087 4.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.580 3.905 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.573 3.660 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.601 3.648 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.289 3.607 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.406 3.465 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.442 3.452 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.214000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1435.636364, yerr=22.169892 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243758E+12 0.0% 0.0% 100.0% flops max/rank 11.787404E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547744 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 3.188269E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58558. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.060 291.707 291.714 qs_mol_dyn_low 1 2.0 0.003 0.004 291.161 291.184 qs_forces 11 3.9 0.005 0.005 290.897 290.901 qs_energies 11 4.9 0.014 0.032 281.958 281.968 scf_env_do_scf 11 5.9 0.001 0.005 259.353 259.363 velocity_verlet 10 3.0 0.002 0.002 210.356 210.385 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 136.400 136.403 init_scf_loop 11 6.9 0.000 0.000 122.678 122.681 prepare_preconditioner 11 7.9 0.000 0.000 117.843 117.864 make_preconditioner 11 8.9 0.000 0.000 117.843 117.864 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.507 115.001 qs_scf_new_mos 118 7.6 0.001 0.001 91.151 91.198 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.150 91.198 ot_scf_mini 118 9.6 0.004 0.004 86.249 86.268 dbcsr_multiply_generic 2534 12.6 0.234 0.244 82.832 83.355 cp_fm_upper_to_full 106 14.8 52.224 74.530 52.224 74.530 multiply_cannon 2534 13.6 0.681 0.715 59.180 60.448 multiply_cannon_loop 2534 14.6 1.065 1.084 55.047 56.505 ot_mini 118 10.6 0.001 0.001 45.054 45.078 dbcsr_complete_redistribute 397 12.7 3.974 4.010 29.251 41.770 copy_fm_to_dbcsr 210 11.7 0.001 0.002 25.766 38.250 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.294 35.664 rebuild_ks_matrix 129 8.3 0.001 0.001 35.006 35.041 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 35.005 35.041 mp_alltoall_i22 720 14.1 21.046 33.678 21.046 33.678 cp_fm_cholesky_invert 11 10.9 33.231 33.237 33.231 33.237 mp_waitall_1 104780 16.8 28.307 32.748 28.307 32.748 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.477 32.513 qs_ot_get_p 129 10.4 0.004 0.006 26.170 26.223 qs_ot_get_derivative 118 11.6 0.002 0.002 24.886 24.905 qs_ot_p2m_diag 84 11.4 0.889 0.894 22.008 22.039 make_m2s 5068 13.6 0.075 0.077 19.006 20.563 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.188 20.189 multiply_cannon_metrocomm3 10136 15.6 0.025 0.026 18.757 20.181 ot_diis_step 118 11.6 0.022 0.022 20.129 20.130 make_images 5068 14.6 3.089 3.280 18.520 20.078 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.446 19.554 apply_single 129 13.6 0.001 0.001 19.445 19.554 multiply_cannon_multrec 10136 15.6 10.385 12.222 18.218 18.320 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.479 17.492 calculate_rho_elec 129 8.7 0.481 0.482 17.479 17.492 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.959 16.960 cp_fm_diag_elpa_base 84 14.4 12.564 14.143 16.955 16.956 sum_up_and_integrate 129 10.3 0.002 0.002 16.511 16.598 integrate_v_rspace 129 11.3 0.004 0.005 16.448 16.535 multiply_cannon_sync_h2d 10136 15.6 14.393 14.443 14.393 14.443 pw_transfer 1559 11.6 0.096 0.098 13.272 13.276 hybrid_alltoall_any 5255 16.5 1.321 3.090 11.015 13.270 make_images_data 5068 15.6 0.064 0.069 10.845 13.131 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 13.031 13.038 init_scf_run 11 5.9 0.000 0.001 12.265 12.267 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.265 12.267 fft_wrap_pw1pw2_140 527 13.2 3.242 3.292 11.593 11.603 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.952 9.972 dbcsr_mm_accdrv_process 20954 16.1 4.289 6.175 7.581 9.469 wfi_extrapolate 11 7.9 0.001 0.001 8.915 8.915 cp_fm_cholesky_decompose 22 10.9 8.868 8.894 8.868 8.894 grid_integrate_task_list 129 12.3 8.620 8.809 8.620 8.809 density_rs2pw 129 9.7 0.005 0.005 8.448 8.494 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.168 8.169 fft3d_ps 1301 14.7 4.004 4.015 7.456 7.498 mp_alltoall_d11v 2429 14.1 6.836 6.966 6.836 6.966 calculate_dm_sparse 129 9.5 0.001 0.001 6.766 6.805 grid_collocate_task_list 129 9.7 6.468 6.543 6.468 6.543 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.300 6.336 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.135 6.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.714000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2897.454545, yerr=152.618576 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.260896E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.160 85.834 85.837 qs_energies 1 2.0 0.000 0.001 85.141 85.157 ls_scf 1 3.0 0.000 0.002 84.137 84.145 dbcsr_multiply_generic 111 6.7 0.020 0.029 72.642 72.812 multiply_cannon 111 7.7 0.017 0.020 55.838 57.368 multiply_cannon_loop 111 8.7 0.216 0.237 52.344 54.085 ls_scf_main 1 4.0 0.000 0.001 52.244 52.256 density_matrix_trs4 2 5.0 0.002 0.003 46.692 46.766 ls_scf_init_scf 1 4.0 0.000 0.001 28.862 28.863 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.723 27.767 matrix_sqrt_Newton_Schulz 2 6.5 0.027 0.062 25.626 25.647 mp_waitall_1 11031 10.9 22.221 25.130 22.221 25.130 multiply_cannon_multrec 2664 9.7 8.153 8.894 15.615 17.242 multiply_cannon_sync_h2d 2664 9.7 13.668 15.775 13.668 15.775 make_m2s 222 7.7 0.008 0.010 13.113 13.559 make_images 222 8.7 0.098 0.107 13.091 13.539 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.370 11.897 make_images_data 222 9.7 0.004 0.005 7.698 8.291 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.484 8.150 dbcsr_mm_accdrv_process 4760 10.4 0.577 0.706 7.079 8.132 hybrid_alltoall_any 227 10.6 0.215 1.850 6.554 7.910 dbcsr_mm_accdrv_process_sort 4760 11.4 6.304 7.251 6.304 7.251 calculate_norms 4752 9.8 5.533 6.236 5.533 6.236 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.046 5.202 mp_sum_l 887 5.1 3.193 4.849 3.193 4.849 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.046 3.716 mp_irecv_dv 6231 10.9 2.029 3.690 2.029 3.690 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.337 3.642 make_images_sizes 222 9.7 0.000 0.000 0.795 3.553 mp_alltoall_i44 222 10.7 0.795 3.553 0.795 3.553 arnoldi_extremal 4 6.8 0.000 0.000 3.290 3.342 arnoldi_normal_ev 4 7.8 0.009 0.025 3.290 3.342 build_subspace 16 8.4 0.009 0.012 3.143 3.145 ls_scf_post 1 4.0 0.000 0.001 3.031 3.039 ls_scf_store_result 1 5.0 0.000 0.000 2.850 2.891 dbcsr_special_finalize 555 9.7 0.005 0.006 2.268 2.759 dbcsr_merge_single_wm 555 10.7 0.479 0.621 2.261 2.751 make_images_pack 222 9.7 2.207 2.628 2.209 2.630 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.323 2.573 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.469 2.068 2.471 dbcsr_sort_data 658 11.4 2.042 2.449 2.042 2.449 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.314 2.418 buffer_matrices_ensure_size 222 8.7 1.820 2.160 1.820 2.160 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.790 1.792 rebuild_ks_matrix 3 7.3 0.000 0.000 1.780 1.783 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.780 1.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.837000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.174222E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.132 89.952 89.966 qs_energies 1 2.0 0.000 0.001 89.358 89.364 ls_scf 1 3.0 0.000 0.000 88.011 88.016 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.143 74.466 multiply_cannon 111 7.7 0.028 0.040 52.847 56.993 ls_scf_main 1 4.0 0.000 0.000 54.405 54.410 multiply_cannon_loop 111 8.7 0.135 0.146 50.146 53.245 density_matrix_trs4 2 5.0 0.002 0.003 48.729 48.947 ls_scf_init_scf 1 4.0 0.000 0.000 29.945 29.946 mp_waitall_1 9105 10.9 20.842 29.906 20.842 29.906 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.751 28.853 multiply_cannon_multrec 1332 9.7 13.252 17.174 22.676 27.798 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.250 26.262 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.595 21.361 make_m2s 222 7.7 0.006 0.007 14.942 15.477 make_images 222 8.7 1.368 1.701 14.912 15.447 dbcsr_mm_accdrv_process 4041 10.4 0.352 0.602 9.021 10.509 dbcsr_mm_accdrv_process_sort 4041 11.4 8.481 9.986 8.481 9.986 make_images_data 222 9.7 0.004 0.005 8.669 9.524 hybrid_alltoall_any 227 10.6 0.543 2.578 8.090 9.155 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.185 7.864 mp_irecv_dv 3311 11.0 3.166 7.810 3.166 7.810 mp_sum_l 887 5.1 4.893 7.789 4.893 7.789 calculate_norms 2376 9.8 6.058 6.818 6.058 6.818 multiply_cannon_sync_h2d 1332 9.7 4.901 6.435 4.901 6.435 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.716 6.276 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.276 arnoldi_extremal 4 6.8 0.000 0.000 4.656 4.671 arnoldi_normal_ev 4 7.8 0.001 0.005 4.656 4.671 build_subspace 16 8.4 0.014 0.021 4.407 4.410 ls_scf_post 1 4.0 0.000 0.000 3.661 3.667 ls_scf_store_result 1 5.0 0.000 0.000 3.359 3.477 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.141 3.383 dbcsr_matrix_vector_mult_local 304 10.0 2.743 3.223 2.746 3.225 mp_allgather_i34 111 8.7 0.688 2.909 0.688 2.909 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.224 2.835 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.620 2.723 dbcsr_data_new 4174 10.1 2.114 2.402 2.114 2.402 make_images_pack 222 9.7 1.845 2.148 1.848 2.150 dbcsr_sort_data 436 11.2 1.829 2.033 1.829 2.033 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.846 1.848 rebuild_ks_matrix 3 7.3 0.000 0.000 1.833 1.835 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.833 1.835 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.966000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/23/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 8.404608E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 353133 0.0% 0.0% 100.0% average stack size 0.0 0.0 27282.1 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.864521E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.068 91.900 91.903 qs_energies 1 2.0 0.005 0.023 91.199 91.267 ls_scf 1 3.0 0.001 0.003 89.764 89.812 dbcsr_multiply_generic 111 6.7 0.017 0.021 74.477 74.745 multiply_cannon 111 7.7 0.036 0.129 51.670 55.973 ls_scf_main 1 4.0 0.001 0.003 55.866 55.872 multiply_cannon_loop 111 8.7 0.116 0.129 48.944 52.936 density_matrix_trs4 2 5.0 0.002 0.004 49.931 50.059 mp_waitall_1 7281 11.0 23.118 33.060 23.118 33.060 ls_scf_init_scf 1 4.0 0.001 0.002 30.195 30.200 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.012 29.068 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.705 26.715 multiply_cannon_multrec 888 9.7 12.602 15.348 21.248 24.656 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.888 22.417 make_m2s 222 7.7 0.006 0.007 16.113 16.839 make_images 222 8.7 1.583 1.856 16.075 16.800 make_images_data 222 9.7 0.004 0.004 9.402 10.486 hybrid_alltoall_any 227 10.6 0.641 2.936 9.042 10.317 dbcsr_mm_accdrv_process 3754 10.4 0.292 0.495 8.188 9.462 dbcsr_mm_accdrv_process_sort 3754 11.4 7.753 8.967 7.753 8.967 mp_sum_l 887 5.1 5.020 8.280 5.020 8.280 multiply_cannon_sync_h2d 888 9.7 6.036 7.042 6.036 7.042 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.486 7.006 mp_irecv_dv 2335 11.1 2.470 6.946 2.470 6.946 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.473 6.543 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.870 6.500 arnoldi_extremal 4 6.8 0.000 0.000 5.078 5.091 arnoldi_normal_ev 4 7.8 0.001 0.007 5.078 5.091 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.749 4.980 build_subspace 16 8.4 0.014 0.020 4.781 4.787 calculate_norms 1584 9.8 4.346 4.732 4.346 4.732 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.428 3.760 ls_scf_post 1 4.0 0.007 0.027 3.703 3.751 mp_allgather_i34 111 8.7 0.830 3.631 0.830 3.631 dbcsr_matrix_vector_mult_local 304 10.0 3.021 3.601 3.023 3.604 ls_scf_store_result 1 5.0 0.000 0.000 3.416 3.501 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.851 2.974 dbcsr_data_new 4116 9.9 2.100 2.458 2.100 2.458 dbcsr_sort_data 325 11.1 1.894 2.091 1.894 2.091 make_images_sizes 222 9.7 0.000 0.000 0.862 2.003 mp_alltoall_i44 222 10.7 0.861 2.003 0.861 2.003 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.903 rebuild_ks_matrix 3 7.3 0.000 0.000 1.880 1.885 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.007 1.880 1.885 make_images_pack 222 9.7 1.623 1.878 1.626 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.903000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2287.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/24/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 10.747127E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 369794 0.0% 0.0% 100.0% average stack size 0.0 0.0 26053.0 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 3.338150E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.060 96.983 96.985 qs_energies 1 2.0 0.000 0.000 96.404 96.410 ls_scf 1 3.0 0.000 0.000 94.731 94.737 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.500 78.771 ls_scf_main 1 4.0 0.000 0.000 58.697 58.698 multiply_cannon 111 7.7 0.049 0.091 51.767 56.646 density_matrix_trs4 2 5.0 0.002 0.003 52.529 52.696 multiply_cannon_loop 111 8.7 0.151 0.168 46.651 49.019 ls_scf_init_scf 1 4.0 0.000 0.000 32.802 32.804 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.584 31.656 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.090 29.101 mp_waitall_1 6369 11.0 22.601 29.022 22.601 29.022 multiply_cannon_multrec 1332 9.7 14.155 16.984 22.186 24.830 make_m2s 222 7.7 0.006 0.007 21.072 22.547 make_images 222 8.7 3.139 3.584 21.022 22.498 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.010 16.969 make_images_data 222 9.7 0.004 0.004 11.780 13.461 hybrid_alltoall_any 227 10.6 0.794 3.751 11.107 12.762 dbcsr_mm_accdrv_process 3641 10.4 0.322 0.652 7.683 9.174 dbcsr_mm_accdrv_process_sort 3641 11.4 7.186 8.680 7.186 8.680 mp_sum_l 887 5.1 4.070 7.768 4.070 7.768 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.134 6.141 multiply_cannon_sync_h2d 1332 9.7 5.468 6.004 5.468 6.004 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.084 5.984 mp_irecv_dv 3229 10.9 2.058 5.905 2.058 5.905 arnoldi_extremal 4 6.8 0.000 0.000 5.216 5.227 arnoldi_normal_ev 4 7.8 0.001 0.004 5.216 5.227 build_subspace 16 8.4 0.014 0.021 4.879 4.891 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.639 4.783 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.572 4.740 mp_allgather_i34 111 8.7 2.233 4.737 2.233 4.737 calculate_norms 2376 9.8 4.166 4.437 4.166 4.437 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.570 3.885 dbcsr_matrix_vector_mult_local 304 10.0 3.183 3.694 3.185 3.696 dbcsr_sort_data 658 11.4 3.072 3.364 3.072 3.364 ls_scf_post 1 4.0 0.000 0.000 3.232 3.238 dbcsr_special_finalize 555 9.7 0.006 0.007 2.829 3.172 dbcsr_merge_single_wm 555 10.7 0.544 0.662 2.820 3.164 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.033 3.094 ls_scf_store_result 1 5.0 0.000 0.000 2.979 3.035 dbcsr_data_release 10477 10.7 1.574 2.388 1.574 2.388 dbcsr_finalize 304 7.8 0.049 0.062 1.805 1.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.985000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/25/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 15.383312E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 336818 0.0% 0.0% 100.0% average stack size 0.0 0.0 28603.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 4.731326E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.062 91.844 91.846 qs_energies 1 2.0 0.000 0.000 91.006 91.011 ls_scf 1 3.0 0.000 0.000 89.041 89.046 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.571 70.827 ls_scf_main 1 4.0 0.000 0.000 56.326 56.326 multiply_cannon 111 7.7 0.101 0.192 52.633 55.778 multiply_cannon_loop 111 8.7 0.087 0.092 50.100 51.139 density_matrix_trs4 2 5.0 0.002 0.003 49.354 49.426 ls_scf_init_scf 1 4.0 0.000 0.000 29.315 29.317 mp_waitall_1 5436 11.0 24.328 28.942 24.328 28.942 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.064 28.098 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.982 25.994 multiply_cannon_multrec 444 9.7 13.655 16.546 20.834 22.148 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.083 15.726 make_m2s 222 7.7 0.005 0.005 13.313 14.238 make_images 222 8.7 2.039 2.485 13.246 14.168 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.967 13.281 make_images_data 222 9.7 0.003 0.004 8.095 9.576 hybrid_alltoall_any 227 10.6 0.802 3.818 8.052 9.370 multiply_cannon_sync_h2d 444 9.7 6.791 8.059 6.791 8.059 dbcsr_mm_accdrv_process 3003 10.4 0.359 0.445 6.855 7.968 dbcsr_mm_accdrv_process_sort 3003 11.4 6.481 7.569 6.481 7.569 arnoldi_extremal 4 6.8 0.000 0.000 5.876 5.890 arnoldi_normal_ev 4 7.8 0.002 0.005 5.876 5.890 build_subspace 16 8.4 0.015 0.020 5.478 5.485 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.400 4.613 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.193 4.395 mp_sum_l 887 5.1 2.627 4.253 2.627 4.253 dbcsr_matrix_vector_mult_local 304 10.0 3.693 4.182 3.695 4.185 calculate_norms 792 9.8 3.609 3.712 3.609 3.712 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.472 3.606 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.532 3.597 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.881 3.597 mp_irecv_dv 1241 11.2 1.458 3.579 1.458 3.579 mp_allgather_i34 111 8.7 1.116 3.498 1.116 3.498 ls_scf_post 1 4.0 0.000 0.000 3.401 3.406 ls_scf_store_result 1 5.0 0.000 0.000 3.189 3.228 make_images_sizes 222 9.7 0.000 0.000 0.839 3.190 mp_alltoall_i44 222 10.7 0.838 3.190 0.838 3.190 dbcsr_finalize 304 7.8 0.062 0.077 2.195 2.280 dbcsr_data_new 4608 9.7 1.749 2.191 1.749 2.191 dbcsr_merge_all 275 8.9 0.479 0.537 2.053 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.031 2.032 rebuild_ks_matrix 3 7.3 0.000 0.000 2.000 2.001 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.000 2.000 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.949 1.949 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.846000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3745.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.862716E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.087 0.108 105.686 105.687 qs_energies 1 2.0 0.000 0.000 104.343 104.347 ls_scf 1 3.0 0.000 0.000 101.333 101.338 dbcsr_multiply_generic 111 6.7 0.023 0.027 74.803 74.953 ls_scf_main 1 4.0 0.000 0.000 63.714 63.715 density_matrix_trs4 2 5.0 0.002 0.003 54.652 54.704 multiply_cannon 111 7.7 0.154 0.311 48.269 50.417 multiply_cannon_loop 111 8.7 0.098 0.100 45.333 46.045 ls_scf_init_scf 1 4.0 0.000 0.000 33.842 33.843 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.282 32.303 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.504 29.511 mp_waitall_1 4527 11.1 21.770 25.294 21.770 25.294 make_m2s 222 7.7 0.005 0.005 22.759 23.807 make_images 222 8.7 3.577 3.868 22.651 23.698 multiply_cannon_multrec 444 9.7 17.808 18.447 22.567 23.291 hybrid_alltoall_any 227 10.6 1.653 3.607 12.896 15.844 make_images_data 222 9.7 0.004 0.004 13.123 15.230 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.057 10.537 multiply_cannon_sync_h2d 444 9.7 8.781 8.842 8.781 8.842 arnoldi_extremal 4 6.8 0.000 0.000 7.455 7.463 arnoldi_normal_ev 4 7.8 0.003 0.009 7.455 7.463 build_subspace 16 8.4 0.026 0.036 6.905 6.916 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.487 5.652 dbcsr_matrix_vector_mult_local 304 10.0 5.035 5.346 5.038 5.349 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.194 5.286 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.934 5.187 dbcsr_mm_accdrv_process 1814 10.4 0.282 0.434 4.567 4.687 dbcsr_mm_accdrv_process_sort 1814 11.4 4.173 4.307 4.173 4.307 ls_scf_post 1 4.0 0.000 0.000 3.777 3.781 make_images_sizes 222 9.7 0.000 0.000 1.498 3.618 mp_alltoall_i44 222 10.7 1.498 3.618 1.498 3.618 ls_scf_store_result 1 5.0 0.000 0.000 3.497 3.530 mp_allgather_i34 111 8.7 1.056 3.358 1.056 3.358 calculate_norms 792 9.8 3.240 3.310 3.240 3.310 dbcsr_finalize 304 7.8 0.082 0.090 3.075 3.167 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.979 2.979 dbcsr_merge_all 275 8.9 0.885 0.923 2.860 2.946 dbcsr_complete_redistribute 5 7.6 1.422 1.464 2.743 2.856 matrix_ls_to_qs 2 6.0 0.000 0.000 2.392 2.527 dbcsr_sort_data 325 11.1 2.443 2.493 2.443 2.493 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.465 2.467 rebuild_ks_matrix 3 7.3 0.000 0.000 2.399 2.401 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.399 2.401 dbcsr_data_new 6591 9.6 1.838 2.349 1.838 2.349 dbcsr_new_transposed 4 7.5 0.240 0.250 2.312 2.331 dbcsr_frobenius_norm 74 6.6 2.057 2.137 2.209 2.242 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.208 dbcsr_add_anytype 103 7.2 0.859 0.891 2.125 2.207 dbcsr_data_release 12724 10.6 1.978 2.176 1.978 2.176 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.687000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7032.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54edd9b74908cb6799e4027c76460839cb37bbc6_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 589.844480E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4804659. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.097 225.680 225.681 qs_mol_dyn_low 1 2.0 0.005 0.045 224.618 224.648 qs_forces 5 3.8 0.007 0.075 224.491 224.492 qs_energies 5 4.8 0.004 0.040 221.463 221.510 scf_env_do_scf 5 5.8 0.000 0.001 207.722 207.725 scf_env_do_scf_inner_loop 105 6.6 0.002 0.008 181.219 181.222 qs_scf_new_mos 105 7.6 0.000 0.001 141.287 141.494 qs_scf_loop_do_ot 105 8.6 0.001 0.001 141.287 141.493 dbcsr_multiply_generic 1445 12.2 0.129 0.136 132.837 133.410 ot_scf_mini 105 9.6 0.003 0.004 131.321 131.474 multiply_cannon 1445 13.2 0.274 0.287 113.523 115.586 multiply_cannon_loop 1445 14.2 2.738 2.965 111.785 113.417 velocity_verlet 4 3.0 0.002 0.011 106.541 106.544 ot_mini 105 10.6 0.001 0.003 60.475 60.627 multiply_cannon_multrec 69360 15.2 29.921 35.931 39.430 44.910 mp_waitall_1 488190 16.1 34.943 41.805 34.943 41.805 qs_ot_get_p 112 10.4 0.001 0.002 40.783 41.070 qs_ot_get_derivative 55 11.6 0.001 0.002 38.609 38.747 multiply_cannon_sync_h2d 69360 15.2 29.503 33.526 29.503 33.526 multiply_cannon_metrocomm3 69360 15.2 0.201 0.213 25.820 32.979 qs_ot_p2m_diag 40 11.0 0.020 0.031 29.652 29.737 rebuild_ks_matrix 110 8.4 0.000 0.001 29.000 29.164 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.028 28.999 29.163 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.674 26.829 cp_dbcsr_syevd 40 12.0 0.002 0.003 26.545 26.546 init_scf_loop 7 6.6 0.001 0.011 26.471 26.472 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.166 23.366 apply_single 62 13.6 0.000 0.000 23.166 23.365 prepare_preconditioner 7 7.6 0.000 0.000 21.571 21.605 make_preconditioner 7 8.6 0.000 0.003 21.571 21.605 cp_fm_syevd 40 13.0 0.000 0.002 21.331 21.464 ot_new_cg_direction 55 11.6 0.001 0.002 21.122 21.123 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.612 17.023 calculate_rho_elec 110 8.6 0.030 0.032 16.612 17.023 cp_fm_redistribute_end 40 14.0 8.264 16.480 8.269 16.483 cp_fm_syevd_base 40 14.0 8.203 16.419 8.203 16.419 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.837 14.977 make_full_inverse_cholesky 7 9.6 0.000 0.001 14.353 14.411 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.981 14.081 mp_sum_l 4764 12.2 12.384 13.202 12.384 13.202 pw_transfer 1645 12.4 0.079 0.102 11.770 12.011 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.631 11.876 calculate_dm_sparse 110 9.5 0.000 0.001 11.499 11.678 density_rs2pw 110 9.6 0.005 0.006 10.926 11.519 init_scf_run 5 5.8 0.000 0.001 10.960 10.961 scf_env_initial_rho_setup 5 6.8 0.002 0.004 10.960 10.961 qs_vxc_create 110 10.4 0.002 0.004 10.534 10.582 fft_wrap_pw1pw2_240 915 15.0 0.824 0.922 10.245 10.488 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.399 10.465 dbcsr_mm_accdrv_process 154766 15.8 5.913 6.359 9.376 10.443 cp_fm_cholesky_invert 7 10.6 10.132 10.142 10.132 10.142 check_diag 80 13.5 8.684 8.935 9.677 9.813 fft3d_pb 915 16.0 2.389 2.673 8.456 8.687 sum_up_and_integrate 60 10.3 0.001 0.004 8.425 8.438 integrate_v_rspace 60 11.3 0.002 0.003 8.408 8.422 transfer_rs2pw 445 10.6 0.007 0.008 7.676 8.258 xc_rho_set_and_dset_create 110 12.4 0.075 0.095 7.386 7.655 multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 4.622 7.618 acc_transpose_blocks 69360 15.2 0.341 0.371 6.535 7.210 xc_vxc_pw_create 60 11.3 0.039 0.050 7.069 7.117 make_m2s 2890 13.2 0.079 0.089 6.443 7.074 make_full_single_inverse 7 9.6 0.001 0.006 6.955 6.988 make_images 2890 14.2 0.237 0.258 6.334 6.966 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.004 6.635 6.652 xc_pw_derive 510 13.4 0.005 0.007 6.292 6.381 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.188 6.260 calculate_first_density_matrix 1 7.0 0.000 0.003 6.154 6.166 mp_alltoall_z22v 2340 17.7 5.501 5.765 5.501 5.765 mp_waitany 7680 13.5 4.543 5.393 4.543 5.393 potential_pw2rs 60 12.3 0.002 0.003 4.645 4.681 multiply_cannon_metrocomm4 67915 15.2 0.187 0.207 2.021 4.578 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=225.681000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 54edd9b74908cb6799e4027c76460839cb37bbc6 Summary: empty Status: OK