=== This is the CP2K Performance-Test === Updating 219e4046e..dfa21c532 Fast-forward tools/toolchain/scripts/stage0/install_cmake.sh | 6 +++--- tools/toolchain/scripts/stage1/install_mpich.sh | 4 ++-- tools/toolchain/scripts/stage6/install_plumed.sh | 4 ++-- 3 files changed, 7 insertions(+), 7 deletions(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: dfa21c5323b1e001456cb941235f5fd980a7c8df ################# 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 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # 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. # # Author: Matthias Krack (15.12.2022) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_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)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib 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__HDF5 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 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_prefixed_scalapack.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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/01 job id: 43668539 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/02 job id: 43668541 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/03 job id: 43668544 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/04 job id: 43668545 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/05 job id: 43668548 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/06 job id: 43668549 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/07 job id: 43668552 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/08 job id: 43668556 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/09 job id: 43668559 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/10 job id: 43668562 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/11 job id: 43668564 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/12 job id: 43668566 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/13 job id: 43668570 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/14 job id: 43668573 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/15 job id: 43668576 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/16 job id: 43668578 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/17 job id: 43668582 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/18 job id: 43668583 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/19 job id: 43668585 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/20 job id: 43668588 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/21 job id: 43668593 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/22 job id: 43668599 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/23 job id: 43668603 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/24 job id: 43668612 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/25 job id: 43668614 --- 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/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/26 job id: 43668617 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 177869. MP_Allreduce 344 9. 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 0.023 0.036 135.266 135.267 farming_run 1 2.0 134.641 134.642 135.224 135.227 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.456685E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 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 0.011 0.029 116.302 116.302 qs_energies 1 2.0 0.000 0.000 116.096 116.098 mp2_main 1 3.0 0.000 0.000 113.996 113.998 mp2_gpw_main 1 4.0 0.019 0.024 112.931 112.933 mp2_ri_gpw_compute_in 1 5.0 0.172 0.176 93.945 94.301 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.519 55.876 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.174 41.838 47.085 get_2c_integrals 1 6.0 0.000 0.001 37.469 38.253 integrate_v_rspace 273 8.0 0.435 0.451 25.213 30.232 pw_transfer 6555 10.6 0.379 0.401 27.453 28.041 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.094 26.670 grid_integrate_task_list 273 9.0 21.018 26.525 21.018 26.525 fft_wrap_pw1pw2_100 2178 12.4 1.202 1.434 23.657 24.236 compute_2c_integrals 1 7.0 0.003 0.005 19.646 19.647 compute_2c_integrals_loop_lm 1 8.0 0.004 0.004 18.958 19.337 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.448 18.954 19.333 rpa_ri_compute_en 1 5.0 0.001 0.001 18.878 19.154 cp_fm_cholesky_decompose 12 8.2 17.791 18.646 17.791 18.646 cholesky_decomp 1 7.0 0.000 0.000 16.665 17.487 fft3d_s 5443 13.4 16.223 16.657 16.244 16.678 ao_to_mo_and_store_B_mult_1 272 7.0 10.848 15.569 10.848 15.569 calculate_wavefunction 272 8.0 5.398 5.564 12.540 13.102 rpa_num_int 1 6.0 0.001 0.013 10.584 10.593 rpa_num_int_RPA_matrix_operati 8 7.0 0.012 0.014 10.525 10.556 calc_mat_Q 8 8.0 0.000 0.000 9.338 9.432 contract_S_to_Q 8 9.0 0.000 0.000 8.762 8.855 calc_potential_gpw 544 9.5 0.005 0.006 8.284 8.713 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.260 8.534 parallel_gemm_fm 14 9.1 0.000 0.000 8.345 8.436 parallel_gemm_fm_cosma 14 10.1 8.345 8.436 8.345 8.436 potential_pw2rs 545 10.0 0.107 0.109 7.718 8.312 create_integ_mat 1 6.0 0.014 0.027 7.843 7.852 collocate_single_gaussian 272 10.0 0.040 0.043 7.491 7.699 array2fm 1 7.0 0.000 0.000 6.716 7.196 pw_scatter_s 2720 13.7 4.430 4.594 4.430 4.594 pw_gather_s 2722 13.2 3.868 4.209 3.868 4.209 array2fm_buffer_send 1 8.0 2.955 3.090 2.955 3.090 pw_poisson_solve 545 10.5 1.126 1.167 2.188 2.442 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.932910, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 205321. MP_Allreduce 344 10. 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 0.037 0.052 397.788 397.790 farming_run 1 2.0 396.776 396.779 397.722 397.728 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827141120 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 249788822 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 1.226834E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 26656128. 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 0.015 0.049 209.308 209.309 qs_energies 1 2.0 0.000 0.000 209.079 209.084 scf_env_do_scf 1 3.0 0.000 0.000 106.144 106.144 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.092 105.098 rebuild_ks_matrix 4 6.0 0.000 0.000 105.091 105.097 qs_ks_build_kohn_sham_matrix 4 7.0 0.059 0.065 105.091 105.097 hfx_ks_matrix 4 8.0 0.001 0.001 104.684 104.687 integrate_four_center 4 9.0 0.144 0.460 104.683 104.686 mp2_main 1 3.0 0.002 0.013 102.629 102.635 mp2_gpw_main 1 4.0 0.050 0.111 101.621 101.630 integrate_four_center_main 4 10.0 0.082 0.462 96.606 99.150 integrate_four_center_bin 264 11.0 96.524 99.133 96.524 99.133 init_scf_loop 1 4.0 0.000 0.000 91.884 91.884 mp2_ri_gpw_compute_in 1 5.0 0.078 0.141 74.780 75.859 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.013 54.436 55.540 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.174 42.134 47.367 integrate_v_rspace 95 8.0 0.398 0.567 28.533 33.593 pw_transfer 2240 10.6 0.147 0.163 29.816 30.201 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.852 29.227 ao_to_mo_and_store_B_mult_1 91 7.0 10.620 29.179 10.620 29.179 grid_integrate_task_list 95 9.0 23.798 29.055 23.798 29.055 mp2_ri_gpw_compute_en 1 5.0 0.080 0.097 26.592 28.277 fft_wrap_pw1pw2_100 730 12.4 1.232 1.323 26.574 26.953 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.847 1.897 24.803 24.812 get_2c_integrals 1 6.0 0.008 0.066 20.230 20.290 compute_2c_integrals 1 7.0 0.010 0.016 19.190 19.223 compute_2c_integrals_loop_lm 1 8.0 0.032 0.048 18.755 18.943 mp2_eri_2c_integrate_gpw 1 9.0 1.763 1.872 18.723 18.932 fft3d_s 1823 13.4 18.390 18.684 18.404 18.697 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.259 14.259 calculate_wavefunction 91 8.0 2.029 2.076 9.745 9.984 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.586 8.687 9.087 potential_pw2rs 186 10.0 0.033 0.034 8.614 9.038 local_gemm 172 8.0 8.130 8.514 8.130 8.514 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.151 8.390 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.514 7.883 8.154 calc_potential_gpw 182 9.5 0.002 0.002 7.862 8.112 collocate_single_gaussian 91 10.0 0.017 0.020 7.820 8.047 mp2_ri_gpw_compute_en_ener 172 7.0 6.341 6.435 6.341 6.435 mp_sendrecv_dm3 2068 8.0 5.922 6.183 5.922 6.183 mp_sync 38 10.4 2.693 5.646 2.693 5.646 pw_gather_s 912 13.2 4.928 5.246 4.928 5.246 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.622063, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 451.502080E+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 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 480111. 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 0.014 0.040 54.700 54.701 qs_mol_dyn_low 1 2.0 0.003 0.003 54.472 54.481 qs_forces 11 3.9 0.002 0.002 54.407 54.408 qs_energies 11 4.9 0.001 0.001 52.909 52.919 scf_env_do_scf 11 5.9 0.000 0.001 46.831 46.831 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 44.433 44.434 dbcsr_multiply_generic 2286 12.5 0.093 0.096 34.182 34.672 qs_scf_new_mos 108 7.5 0.000 0.001 33.363 33.634 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.363 33.634 ot_scf_mini 108 9.5 0.002 0.002 31.655 31.833 velocity_verlet 10 3.0 0.001 0.002 27.469 27.470 multiply_cannon 2286 13.5 0.183 0.192 25.901 27.464 multiply_cannon_loop 2286 14.5 1.475 1.549 25.030 26.620 ot_mini 108 10.5 0.001 0.001 20.016 20.277 qs_ot_get_derivative 108 11.5 0.001 0.001 16.993 17.198 mp_waitall_1 245248 16.5 8.868 14.743 8.868 14.743 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 5.911 12.926 multiply_cannon_multrec 54864 15.5 4.198 6.531 7.444 10.760 rebuild_ks_matrix 119 8.3 0.000 0.000 8.497 8.642 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.497 8.642 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.533 7.669 mp_sum_l 7207 12.9 5.775 7.507 5.775 7.507 multiply_cannon_sync_h2d 54864 15.5 5.865 7.481 5.865 7.481 qs_ot_get_p 119 10.4 0.001 0.001 6.909 7.188 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.875 6.311 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.668 5.787 sum_up_and_integrate 119 10.3 0.012 0.014 5.007 5.014 integrate_v_rspace 119 11.3 0.002 0.002 4.995 5.003 init_scf_run 11 5.9 0.000 0.001 4.819 4.819 scf_env_initial_rho_setup 11 6.9 0.002 0.003 4.819 4.819 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.677 4.778 calculate_rho_elec 119 8.7 0.011 0.016 4.677 4.778 dbcsr_mm_accdrv_process 76910 16.1 1.161 1.775 3.170 4.407 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.826 3.862 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 1.911 3.572 rs_pw_transfer 974 11.9 0.011 0.012 3.281 3.441 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.947 3.171 apply_single 119 13.6 0.000 0.000 2.947 3.171 calculate_dm_sparse 119 9.5 0.000 0.000 2.937 3.088 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.995 2.995 density_rs2pw 119 9.7 0.004 0.004 2.654 2.751 ot_diis_step 108 11.5 0.006 0.006 2.735 2.736 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.681 2.682 cp_fm_redistribute_end 50 14.0 2.426 2.643 2.432 2.645 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.482 2.566 cp_fm_diag_elpa_base 50 14.0 0.210 2.533 0.211 2.545 jit_kernel_multiply 13 15.8 1.947 2.541 1.947 2.541 calculate_first_density_matrix 1 7.0 0.000 0.000 2.495 2.498 init_scf_loop 11 6.9 0.000 0.000 2.371 2.371 potential_pw2rs 119 12.3 0.004 0.004 2.321 2.345 make_m2s 4572 13.5 0.056 0.058 2.211 2.276 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.267 2.269 wfi_extrapolate 11 7.9 0.001 0.001 2.261 2.261 pw_transfer 1439 11.6 0.051 0.057 2.172 2.256 make_images 4572 14.5 0.133 0.138 2.126 2.190 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 2.097 2.184 grid_integrate_task_list 119 12.3 2.019 2.138 2.019 2.138 acc_transpose_blocks 54864 15.5 0.231 0.248 1.730 2.135 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.948 1.993 fft3d_ps 1201 14.6 0.363 0.468 1.877 1.957 mp_sum_d 4125 12.0 1.343 1.903 1.343 1.903 mp_alltoall_d11v 2130 13.8 1.668 1.861 1.668 1.861 fft_wrap_pw1pw2_140 487 13.2 0.078 0.093 1.597 1.684 mp_waitany 12084 13.8 1.288 1.425 1.288 1.425 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.403 1.424 grid_collocate_task_list 119 9.7 1.288 1.346 1.288 1.346 prepare_preconditioner 11 7.9 0.000 0.000 1.188 1.220 make_preconditioner 11 8.9 0.000 0.000 1.188 1.220 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.125 1.168 make_images_sizes 4572 15.5 0.004 0.005 0.911 1.158 mp_alltoall_i44 4572 16.5 0.907 1.154 0.907 1.154 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.744 1.112 mp_alltoall_z22v 1201 16.6 1.046 1.104 1.046 1.104 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.701000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 487.858176E+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 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1086286. 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 0.045 0.061 41.583 41.584 qs_mol_dyn_low 1 2.0 0.003 0.003 41.265 41.272 qs_forces 11 3.9 0.002 0.004 40.314 40.315 qs_energies 11 4.9 0.001 0.006 38.583 38.587 scf_env_do_scf 11 5.9 0.000 0.001 33.224 33.224 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.461 30.461 dbcsr_multiply_generic 2286 12.5 0.103 0.105 21.824 22.169 qs_scf_new_mos 108 7.5 0.001 0.001 20.854 21.104 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.854 21.103 velocity_verlet 10 3.0 0.001 0.002 20.090 20.109 ot_scf_mini 108 9.5 0.002 0.003 19.918 20.089 multiply_cannon 2286 13.5 0.209 0.218 16.445 18.182 multiply_cannon_loop 2286 14.5 0.895 0.970 15.230 16.560 ot_mini 108 10.5 0.001 0.001 12.145 12.383 mp_waitall_1 200699 16.5 6.076 11.175 6.076 11.175 qs_ot_get_derivative 108 11.5 0.001 0.001 9.639 9.812 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.179 9.448 multiply_cannon_multrec 27432 15.5 1.983 4.397 5.854 8.605 rebuild_ks_matrix 119 8.3 0.000 0.000 7.540 7.679 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.540 7.678 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.675 6.801 dbcsr_mm_accdrv_process 47894 16.0 3.000 5.142 3.801 5.630 qs_ot_get_p 119 10.4 0.001 0.001 4.802 5.035 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.698 4.543 sum_up_and_integrate 119 10.3 0.024 0.027 4.525 4.531 integrate_v_rspace 119 11.3 0.002 0.002 4.500 4.509 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.070 4.139 apply_single 119 13.6 0.000 0.000 3.070 4.139 init_scf_run 11 5.9 0.000 0.001 4.094 4.095 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.094 4.095 mp_sum_l 7207 12.9 2.148 4.036 2.148 4.036 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.958 3.985 calculate_rho_elec 119 8.7 0.021 0.024 3.957 3.984 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.209 3.227 rs_pw_transfer 974 11.9 0.009 0.011 3.039 3.126 make_m2s 4572 13.5 0.054 0.056 2.783 2.997 make_images 4572 14.5 0.201 0.239 2.692 2.905 multiply_cannon_sync_h2d 27432 15.5 2.197 2.832 2.197 2.832 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.760 2.760 init_scf_loop 11 6.9 0.000 0.000 2.738 2.739 calculate_first_density_matrix 1 7.0 0.000 0.001 2.491 2.494 ot_diis_step 108 11.5 0.011 0.011 2.445 2.446 density_rs2pw 119 9.7 0.004 0.004 2.294 2.371 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.270 2.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.344 2.345 cp_fm_redistribute_end 50 14.0 1.923 2.298 1.929 2.300 potential_pw2rs 119 12.3 0.006 0.006 2.252 2.275 cp_fm_diag_elpa_base 50 14.0 0.355 2.179 0.368 2.230 calculate_dm_sparse 119 9.5 0.001 0.001 2.102 2.179 pw_transfer 1439 11.6 0.063 0.066 1.987 2.019 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.945 1.947 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.897 1.932 grid_integrate_task_list 119 12.3 1.823 1.922 1.823 1.922 prepare_preconditioner 11 7.9 0.000 0.000 1.749 1.782 make_preconditioner 11 8.9 0.000 0.000 1.749 1.782 jit_kernel_multiply 9 16.1 0.750 1.769 0.750 1.769 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.709 1.750 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.642 1.701 make_images_data 4572 15.5 0.045 0.051 1.229 1.658 fft3d_ps 1201 14.6 0.504 0.559 1.606 1.636 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.066 1.580 wfi_extrapolate 11 7.9 0.001 0.001 1.544 1.544 acc_transpose_blocks 27432 15.5 0.107 0.112 1.203 1.516 fft_wrap_pw1pw2_140 487 13.2 0.075 0.082 1.413 1.453 mp_alltoall_d11v 2130 13.8 1.344 1.449 1.344 1.449 mp_allgather_i34 2286 14.5 0.657 1.424 0.657 1.424 grid_collocate_task_list 119 9.7 1.240 1.306 1.240 1.306 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.282 1.289 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.226 1.274 mp_sum_d 4125 12.0 0.635 1.094 0.635 1.094 make_images_sizes 4572 15.5 0.005 0.005 0.731 1.032 mp_alltoall_i44 4572 16.5 0.726 1.028 0.726 1.028 mp_sum_dm 438 4.9 0.959 1.005 0.959 1.005 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.951 0.953 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.925 0.938 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.605 0.858 0.938 md_write_output 11 3.9 0.020 0.921 0.021 0.935 update_particle_set 20 4.0 0.000 0.000 0.913 0.934 md_output 10 3.0 0.000 0.000 0.022 0.933 mp_alltoall_z22v 1201 16.6 0.833 0.907 0.833 0.907 acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 0.677 0.902 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.584000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.818182, yerr=1.402477 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 521.666560E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 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 0.085 0.191 35.718 35.720 qs_mol_dyn_low 1 2.0 0.004 0.004 35.201 35.208 qs_forces 11 3.9 0.003 0.004 34.152 34.155 qs_energies 11 4.9 0.003 0.008 32.554 32.559 scf_env_do_scf 11 5.9 0.001 0.002 27.443 27.444 scf_env_do_scf_inner_loop 108 6.5 0.006 0.013 24.628 24.630 dbcsr_multiply_generic 2286 12.5 0.096 0.100 17.360 17.464 velocity_verlet 10 3.0 0.001 0.002 17.265 17.297 qs_scf_new_mos 108 7.5 0.001 0.001 16.092 16.118 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.092 16.118 ot_scf_mini 108 9.5 0.003 0.004 15.333 15.345 multiply_cannon 2286 13.5 0.197 0.202 13.504 14.184 multiply_cannon_loop 2286 14.5 0.634 0.664 12.583 13.270 ot_mini 108 10.5 0.001 0.001 9.415 9.432 qs_ot_get_derivative 108 11.5 0.001 0.001 7.855 7.868 multiply_cannon_multrec 18288 15.5 1.969 2.932 7.006 7.256 rebuild_ks_matrix 119 8.3 0.000 0.000 6.656 6.681 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.656 6.681 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.905 5.928 dbcsr_mm_accdrv_process 38222 16.0 4.148 5.778 4.954 5.874 sum_up_and_integrate 119 10.3 0.030 0.031 4.234 4.239 integrate_v_rspace 119 11.3 0.002 0.003 4.203 4.212 mp_waitall_1 158411 16.6 3.039 4.077 3.039 4.077 init_scf_run 11 5.9 0.000 0.001 3.802 3.802 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.802 3.802 qs_ot_get_p 119 10.4 0.001 0.001 3.654 3.681 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.986 3.605 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.523 3.531 calculate_rho_elec 119 8.7 0.030 0.031 3.523 3.531 rs_pw_transfer 974 11.9 0.009 0.009 2.684 2.819 init_scf_loop 11 6.9 0.002 0.005 2.780 2.784 calculate_first_density_matrix 1 7.0 0.001 0.004 2.507 2.508 multiply_cannon_metrocomm3 18288 15.5 0.045 0.045 1.546 2.457 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.441 2.445 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.055 2.384 apply_single 119 13.6 0.000 0.000 2.055 2.384 make_m2s 4572 13.5 0.046 0.048 2.123 2.267 density_rs2pw 119 9.7 0.004 0.004 2.078 2.204 make_images 4572 14.5 0.192 0.202 2.035 2.179 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.156 2.157 potential_pw2rs 119 12.3 0.007 0.008 1.994 2.005 calculate_dm_sparse 119 9.5 0.001 0.001 1.960 1.978 prepare_preconditioner 11 7.9 0.000 0.000 1.934 1.936 make_preconditioner 11 8.9 0.001 0.002 1.934 1.936 grid_integrate_task_list 119 12.3 1.802 1.907 1.802 1.907 pw_transfer 1439 11.6 0.064 0.066 1.864 1.875 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.866 1.869 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.775 1.860 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.849 1.852 cp_fm_redistribute_end 50 14.0 1.387 1.836 1.389 1.838 cp_fm_diag_elpa_base 50 14.0 0.429 1.743 0.445 1.789 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.777 1.786 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.773 1.784 mp_sum_l 7207 12.9 1.411 1.754 1.411 1.754 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.667 1.679 multiply_cannon_sync_h2d 18288 15.5 1.379 1.614 1.379 1.614 ot_diis_step 108 11.5 0.011 0.011 1.528 1.529 fft3d_ps 1201 14.6 0.509 0.524 1.461 1.474 jit_kernel_multiply 7 16.1 0.755 1.387 0.755 1.387 fft_wrap_pw1pw2_140 487 13.2 0.085 0.088 1.316 1.330 acc_transpose_blocks 18288 15.5 0.075 0.077 1.281 1.312 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.300 1.305 grid_collocate_task_list 119 9.7 1.205 1.285 1.205 1.285 wfi_extrapolate 11 7.9 0.001 0.001 1.244 1.244 make_images_data 4572 15.5 0.045 0.049 0.913 1.094 mp_sum_dm 438 4.9 1.026 1.061 1.026 1.061 md_write_output 11 3.9 0.032 1.019 0.034 1.032 md_output 10 3.0 0.000 0.000 0.035 1.030 update_particle_set 20 4.0 0.000 0.000 0.996 1.029 qs_energies_init_hamiltonians 11 5.9 0.002 0.011 1.010 1.017 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.958 0.990 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.783 0.978 mp_alltoall_d11v 2130 13.8 0.856 0.974 0.856 0.974 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 0.845 0.868 cp_fm_cholesky_invert 11 10.9 0.833 0.838 0.833 0.838 mp_alltoall_z22v 1201 16.6 0.765 0.831 0.765 0.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.825 0.830 mp_allgather_i34 2286 14.5 0.381 0.773 0.381 0.773 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.650 0.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.720000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.363636, yerr=2.143605 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 553.512960E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 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 0.089 0.175 36.831 36.832 qs_mol_dyn_low 1 2.0 0.003 0.004 36.460 36.468 qs_forces 11 3.9 0.003 0.005 35.777 35.779 qs_energies 11 4.9 0.002 0.006 34.079 34.085 scf_env_do_scf 11 5.9 0.001 0.002 28.043 28.045 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.550 24.550 dbcsr_multiply_generic 2286 12.5 0.112 0.128 19.304 19.456 velocity_verlet 10 3.0 0.002 0.002 18.328 18.355 qs_scf_new_mos 108 7.5 0.001 0.001 16.413 16.471 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.413 16.470 multiply_cannon 2286 13.5 0.232 0.272 15.462 16.087 ot_scf_mini 108 9.5 0.003 0.003 15.471 15.524 multiply_cannon_loop 2286 14.5 0.935 0.962 14.480 14.987 multiply_cannon_multrec 27432 15.5 2.344 3.078 9.274 9.763 ot_mini 108 10.5 0.001 0.001 9.546 9.612 dbcsr_mm_accdrv_process 47916 15.9 5.948 7.671 6.837 8.070 qs_ot_get_derivative 108 11.5 0.001 0.001 7.702 7.757 rebuild_ks_matrix 119 8.3 0.000 0.000 6.479 6.531 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.479 6.530 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.766 5.812 init_scf_run 11 5.9 0.000 0.001 4.648 4.649 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.648 4.648 sum_up_and_integrate 119 10.3 0.035 0.038 3.765 3.772 integrate_v_rspace 119 11.3 0.002 0.002 3.730 3.738 init_scf_loop 11 6.9 0.001 0.005 3.473 3.473 qs_ot_get_p 119 10.4 0.001 0.001 3.299 3.378 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.276 3.307 calculate_rho_elec 119 8.7 0.040 0.046 3.275 3.307 calculate_first_density_matrix 1 7.0 0.000 0.002 3.270 3.272 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.721 3.249 mp_waitall_1 137007 16.6 2.239 3.077 2.239 3.077 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.715 2.717 jit_kernel_multiply 10 16.1 0.829 2.659 0.829 2.659 prepare_preconditioner 11 7.9 0.000 0.000 2.624 2.632 make_preconditioner 11 8.9 0.000 0.001 2.624 2.632 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.186 2.608 apply_single 119 13.6 0.000 0.000 2.186 2.608 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.543 2.562 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.232 2.554 make_m2s 4572 13.5 0.056 0.058 2.297 2.462 make_images 4572 14.5 0.273 0.335 2.188 2.352 rs_pw_transfer 974 11.9 0.008 0.009 2.062 2.199 calculate_dm_sparse 119 9.5 0.000 0.001 2.098 2.144 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.007 2.016 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.950 1.978 grid_integrate_task_list 119 12.3 1.819 1.901 1.819 1.901 density_rs2pw 119 9.7 0.004 0.004 1.777 1.901 ot_diis_step 108 11.5 0.012 0.012 1.801 1.801 pw_transfer 1439 11.6 0.063 0.067 1.746 1.776 mp_sum_l 7207 12.9 1.153 1.732 1.153 1.732 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.656 1.689 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.688 1.688 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.977 1.574 potential_pw2rs 119 12.3 0.008 0.009 1.556 1.559 acc_transpose_blocks 27432 15.5 0.112 0.113 1.471 1.494 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.449 1.450 cp_fm_redistribute_end 50 14.0 0.960 1.426 0.961 1.426 cp_fm_diag_elpa_base 50 14.0 0.444 1.361 0.463 1.400 fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.336 1.370 fft3d_ps 1201 14.6 0.534 0.586 1.338 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.331 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.287 grid_collocate_task_list 119 9.7 1.220 1.283 1.220 1.283 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.128 1.131 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.109 1.125 cp_fm_upper_to_full 72 13.5 0.799 1.107 0.799 1.107 make_images_data 4572 15.5 0.045 0.048 0.907 1.069 multiply_cannon_sync_h2d 27432 15.5 0.994 1.067 0.994 1.067 dbcsr_complete_redistribute 329 12.2 0.117 0.145 0.788 1.065 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.784 1.021 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.315 0.884 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.872 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 0.851 0.860 mp_alltoall_d11v 2130 13.8 0.756 0.847 0.756 0.847 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.563 0.832 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.810 cp_fm_cholesky_invert 11 10.9 0.795 0.798 0.795 0.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.832000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.363636, yerr=3.674797 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 609.103872E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 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 0.012 0.033 28.506 28.506 qs_mol_dyn_low 1 2.0 0.003 0.003 28.160 28.168 qs_forces 11 3.9 0.002 0.002 28.096 28.099 qs_energies 11 4.9 0.001 0.001 26.417 26.421 scf_env_do_scf 11 5.9 0.000 0.001 21.285 21.285 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.780 18.781 velocity_verlet 10 3.0 0.009 0.011 14.164 14.167 dbcsr_multiply_generic 2286 12.5 0.099 0.101 12.702 12.773 qs_scf_new_mos 108 7.5 0.001 0.001 11.220 11.246 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.219 11.245 multiply_cannon 2286 13.5 0.231 0.239 10.141 10.595 ot_scf_mini 108 9.5 0.002 0.002 10.536 10.563 multiply_cannon_loop 2286 14.5 0.329 0.339 9.237 9.408 multiply_cannon_multrec 9144 15.5 1.855 2.137 6.306 6.515 ot_mini 108 10.5 0.001 0.001 5.971 6.000 rebuild_ks_matrix 119 8.3 0.000 0.000 5.781 5.804 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.781 5.803 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.162 5.183 qs_ot_get_derivative 108 11.5 0.001 0.001 4.678 4.704 dbcsr_mm_accdrv_process 12550 15.8 3.306 4.074 4.351 4.423 init_scf_run 11 5.9 0.000 0.001 3.655 3.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.655 3.655 sum_up_and_integrate 119 10.3 0.037 0.041 3.549 3.556 integrate_v_rspace 119 11.3 0.002 0.003 3.512 3.518 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.225 3.237 calculate_rho_elec 119 8.7 0.059 0.061 3.225 3.236 qs_ot_get_p 119 10.4 0.001 0.001 2.800 2.835 calculate_first_density_matrix 1 7.0 0.000 0.000 2.528 2.531 init_scf_loop 11 6.9 0.000 0.000 2.482 2.483 make_m2s 4572 13.5 0.036 0.037 1.767 1.928 grid_integrate_task_list 119 12.3 1.844 1.918 1.844 1.918 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.894 1.897 jit_kernel_multiply 9 15.8 1.007 1.891 1.007 1.891 calculate_dm_sparse 119 9.5 0.000 0.000 1.853 1.871 mp_waitall_1 115863 16.7 1.436 1.842 1.436 1.842 make_images 4572 14.5 0.270 0.304 1.676 1.835 prepare_preconditioner 11 7.9 0.000 0.000 1.762 1.766 make_preconditioner 11 8.9 0.000 0.000 1.762 1.766 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.759 1.761 rs_pw_transfer 974 11.9 0.008 0.008 1.657 1.747 pw_transfer 1439 11.6 0.064 0.066 1.723 1.731 density_rs2pw 119 9.7 0.003 0.004 1.618 1.715 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.695 1.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.652 1.680 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.632 1.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.606 1.614 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.585 1.598 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.408 1.409 cp_fm_redistribute_end 50 14.0 0.704 1.389 0.704 1.390 cp_fm_diag_elpa_base 50 14.0 0.640 1.318 0.684 1.375 grid_collocate_task_list 119 9.7 1.271 1.364 1.271 1.364 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.328 1.339 potential_pw2rs 119 12.3 0.010 0.010 1.332 1.336 fft3d_ps 1201 14.6 0.540 0.551 1.299 1.306 ot_diis_step 108 11.5 0.013 0.013 1.278 1.279 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.264 1.270 qs_energies_init_hamiltonians 11 5.9 0.003 0.009 1.263 1.266 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.167 1.179 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.153 1.171 apply_single 119 13.6 0.000 0.000 1.152 1.171 wfi_extrapolate 11 7.9 0.001 0.001 1.076 1.076 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.811 1.055 acc_transpose_blocks 9144 15.5 0.038 0.040 1.020 1.027 make_images_data 4572 15.5 0.039 0.042 0.825 1.015 mp_alltoall_d11v 2130 13.8 0.845 0.954 0.845 0.954 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.918 cp_fm_cholesky_invert 11 10.9 0.880 0.882 0.880 0.882 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.781 0.784 multiply_cannon_sync_h2d 9144 15.5 0.711 0.782 0.711 0.782 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.708 0.769 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.743 0.745 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.719 0.729 jit_kernel_transpose 5 15.6 0.665 0.667 0.665 0.667 mp_alltoall_z22v 1201 16.6 0.633 0.665 0.633 0.665 mp_allgather_i34 2286 14.5 0.238 0.643 0.238 0.643 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.299 0.605 qs_create_task_list 11 7.9 0.002 0.011 0.551 0.575 generate_qs_task_list 11 8.9 0.190 0.212 0.550 0.574 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.506000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=576.181818, yerr=6.712515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 760.201216E+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 63729. MP_Allreduce 10074 433. 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 0.019 0.061 41.429 41.430 qs_mol_dyn_low 1 2.0 0.003 0.003 41.134 41.142 qs_forces 11 3.9 0.002 0.002 40.543 40.544 qs_energies 11 4.9 0.001 0.001 38.578 38.582 scf_env_do_scf 11 5.9 0.001 0.001 33.003 33.003 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.090 25.091 velocity_verlet 10 3.0 0.002 0.002 23.660 23.732 dbcsr_multiply_generic 2286 12.5 0.101 0.101 17.647 17.897 qs_scf_new_mos 108 7.5 0.001 0.001 16.137 16.236 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.136 16.235 ot_scf_mini 108 9.5 0.002 0.002 15.038 15.136 multiply_cannon 2286 13.5 0.304 0.316 13.597 14.588 multiply_cannon_loop 2286 14.5 0.342 0.348 12.318 13.273 ot_mini 108 10.5 0.001 0.001 9.010 9.129 multiply_cannon_multrec 9144 15.5 3.386 4.716 8.516 8.652 init_scf_loop 11 6.9 0.000 0.000 7.886 7.889 qs_ot_get_derivative 108 11.5 0.001 0.001 6.962 7.061 rebuild_ks_matrix 119 8.3 0.000 0.000 6.912 7.056 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.912 7.056 prepare_preconditioner 11 7.9 0.000 0.000 6.958 6.971 make_preconditioner 11 8.9 0.000 0.000 6.958 6.971 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.510 6.848 dbcsr_mm_accdrv_process 12550 15.8 4.136 5.627 5.007 6.393 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.220 6.349 cp_fm_upper_to_full 72 14.2 3.183 4.572 3.183 4.572 sum_up_and_integrate 119 10.3 0.064 0.066 3.754 3.759 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.710 3.714 calculate_rho_elec 119 8.7 0.118 0.121 3.710 3.713 integrate_v_rspace 119 11.3 0.003 0.003 3.689 3.696 init_scf_run 11 5.9 0.000 0.001 3.546 3.547 scf_env_initial_rho_setup 11 6.9 0.002 0.002 3.546 3.546 mp_waitall_1 94719 16.7 2.573 3.491 2.573 3.491 qs_ot_get_p 119 10.4 0.001 0.001 3.262 3.403 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.514 2.932 dbcsr_complete_redistribute 329 12.2 0.286 0.291 1.999 2.805 make_m2s 4572 13.5 0.039 0.040 2.428 2.621 make_images 4572 14.5 0.352 0.380 2.306 2.498 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.497 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.194 2.470 apply_single 119 13.6 0.000 0.000 2.194 2.470 mp_alltoall_i22 627 13.8 1.419 2.269 1.419 2.269 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.443 2.245 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.356 2.238 calculate_dm_sparse 119 9.5 0.000 0.000 2.158 2.173 calculate_first_density_matrix 1 7.0 0.000 0.000 2.107 2.108 pw_transfer 1439 11.6 0.067 0.068 2.062 2.066 ot_diis_step 108 11.5 0.014 0.014 2.018 2.018 grid_integrate_task_list 119 12.3 2.005 2.017 2.005 2.017 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.971 1.973 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.966 1.970 mp_sum_l 7207 12.9 1.089 1.885 1.089 1.885 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.841 1.842 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.774 1.824 density_rs2pw 119 9.7 0.003 0.003 1.795 1.817 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.752 1.753 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.688 1.689 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.626 1.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.572 1.618 fft3d_ps 1201 14.6 0.568 0.578 1.601 1.604 cp_fm_cholesky_invert 11 10.9 1.547 1.550 1.547 1.550 hybrid_alltoall_any 4725 16.4 0.086 0.147 1.242 1.524 grid_collocate_task_list 119 9.7 1.447 1.465 1.447 1.465 rs_pw_transfer 974 11.9 0.009 0.009 1.434 1.457 make_images_data 4572 15.5 0.043 0.046 1.196 1.452 jit_kernel_multiply 8 15.4 0.844 1.399 0.844 1.399 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.398 1.399 cp_fm_diag_elpa_base 50 14.0 1.255 1.305 1.397 1.397 wfi_extrapolate 11 7.9 0.001 0.001 1.378 1.378 potential_pw2rs 119 12.3 0.014 0.014 1.267 1.272 mp_alltoall_d11v 2130 13.8 1.220 1.230 1.220 1.230 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.211 1.216 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.165 1.185 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.090 1.105 multiply_cannon_sync_h2d 9144 15.5 1.043 1.048 1.043 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.987 1.024 qs_create_task_list 11 7.9 0.001 0.001 0.942 0.953 generate_qs_task_list 11 8.9 0.371 0.390 0.942 0.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.905 0.919 mp_alltoall_z22v 1201 16.6 0.897 0.918 0.897 0.918 acc_transpose_blocks 9144 15.5 0.038 0.038 0.891 0.895 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.430000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.545455, yerr=15.698081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 503.590912E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 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 0.017 0.029 85.921 85.922 qs_mol_dyn_low 1 2.0 0.003 0.003 85.622 85.632 qs_forces 11 3.9 0.002 0.003 85.525 85.526 qs_energies 11 4.9 0.001 0.001 82.643 82.660 scf_env_do_scf 11 5.9 0.000 0.001 73.609 73.612 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 67.458 67.458 dbcsr_multiply_generic 2055 12.4 0.119 0.134 53.178 53.416 qs_scf_new_mos 99 7.5 0.000 0.001 49.832 49.943 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.831 49.942 ot_scf_mini 99 9.5 0.002 0.002 47.380 47.500 velocity_verlet 10 3.0 0.001 0.002 43.833 43.834 multiply_cannon 2055 13.4 0.180 0.190 42.858 43.768 multiply_cannon_loop 2055 14.4 1.535 1.578 41.714 42.660 ot_mini 99 10.5 0.001 0.001 28.547 28.645 qs_ot_get_derivative 99 11.5 0.001 0.001 21.575 21.683 multiply_cannon_multrec 49320 15.4 12.081 12.910 17.084 17.895 rebuild_ks_matrix 110 8.3 0.000 0.001 14.934 15.108 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.934 15.108 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.144 13.296 mp_waitall_1 220248 16.4 12.217 13.273 12.217 13.273 multiply_cannon_sync_h2d 49320 15.4 9.870 10.479 9.870 10.479 qs_ot_get_p 110 10.4 0.001 0.001 10.126 10.274 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 7.035 8.258 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.380 7.919 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.192 7.783 apply_single 110 13.6 0.000 0.001 7.192 7.783 sum_up_and_integrate 110 10.3 0.036 0.043 7.399 7.414 integrate_v_rspace 110 11.3 0.002 0.003 7.363 7.386 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.000 7.067 init_scf_run 11 5.9 0.000 0.001 6.962 6.963 scf_env_initial_rho_setup 11 6.9 0.006 0.007 6.962 6.962 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.570 6.697 calculate_rho_elec 110 8.6 0.020 0.024 6.570 6.697 ot_diis_step 99 11.5 0.005 0.006 6.626 6.626 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.543 6.570 init_scf_loop 11 6.9 0.000 0.000 6.119 6.119 mp_sum_l 6514 12.8 5.392 6.035 5.392 6.035 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.515 5.516 dbcsr_mm_accdrv_process 87628 16.1 2.059 2.160 4.883 5.180 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.927 4.929 cp_fm_redistribute_end 48 14.0 4.296 4.894 4.300 4.896 cp_fm_diag_elpa_base 48 14.0 0.589 4.735 0.593 4.764 make_m2s 4110 13.4 0.063 0.068 4.457 4.567 make_images 4110 14.4 0.178 0.191 4.359 4.473 rs_pw_transfer 902 11.9 0.011 0.013 4.170 4.473 wfi_extrapolate 11 7.9 0.001 0.001 4.166 4.166 multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.932 3.989 calculate_dm_sparse 110 9.5 0.000 0.001 3.823 3.972 density_rs2pw 110 9.6 0.004 0.005 3.635 3.909 prepare_preconditioner 11 7.9 0.000 0.000 3.877 3.892 make_preconditioner 11 8.9 0.000 0.000 3.876 3.892 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.636 3.692 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.646 3.650 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.428 3.502 grid_integrate_task_list 110 12.3 3.223 3.386 3.223 3.386 pw_transfer 1331 11.6 0.054 0.064 3.217 3.296 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.242 3.286 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.129 3.210 potential_pw2rs 110 12.3 0.006 0.007 2.943 2.975 mp_alltoall_d11v 2046 13.8 2.331 2.767 2.331 2.767 fft3d_ps 1111 14.6 0.751 0.838 2.667 2.743 calculate_first_density_matrix 1 7.0 0.000 0.000 2.688 2.700 fft_wrap_pw1pw2_140 451 13.1 0.168 0.190 2.497 2.576 jit_kernel_multiply 13 15.9 2.541 2.558 2.541 2.558 acc_transpose_blocks 49320 15.4 0.225 0.234 2.195 2.258 mp_sum_d 3879 11.9 1.645 2.195 1.645 2.195 grid_collocate_task_list 110 9.6 2.085 2.174 2.085 2.174 cp_fm_cholesky_invert 11 10.9 2.149 2.155 2.149 2.155 make_images_data 4110 15.4 0.042 0.045 1.943 2.095 mp_waitany 14300 13.8 1.859 2.040 1.859 2.040 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.936 1.959 hybrid_alltoall_any 4261 16.3 0.081 0.475 1.691 1.911 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.922000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.909091, yerr=3.058655 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 587.567104E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2244248. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 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 0.075 0.110 71.721 71.724 qs_mol_dyn_low 1 2.0 0.011 0.065 71.233 71.241 qs_forces 11 3.9 0.003 0.004 70.974 70.975 qs_energies 11 4.9 0.012 0.046 67.550 67.555 scf_env_do_scf 11 5.9 0.001 0.001 58.740 58.743 scf_env_do_scf_inner_loop 99 6.5 0.005 0.027 50.452 50.457 dbcsr_multiply_generic 2055 12.4 0.115 0.120 38.433 38.750 velocity_verlet 10 3.0 0.013 0.021 37.327 37.330 qs_scf_new_mos 99 7.5 0.001 0.001 34.139 34.250 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.139 34.249 multiply_cannon 2055 13.4 0.223 0.247 31.250 32.858 ot_scf_mini 99 9.5 0.003 0.004 32.428 32.527 multiply_cannon_loop 2055 14.4 0.923 0.949 29.886 30.981 ot_mini 99 10.5 0.001 0.001 18.827 18.936 multiply_cannon_multrec 24660 15.4 7.533 9.227 13.780 15.316 rebuild_ks_matrix 110 8.3 0.000 0.001 13.959 14.098 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.958 14.098 qs_ot_get_derivative 99 11.5 0.001 0.001 12.958 13.060 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.232 12.357 mp_waitall_1 176588 16.5 8.301 11.279 8.301 11.279 multiply_cannon_metrocomm3 24660 15.4 0.070 0.071 5.454 8.468 init_scf_loop 11 6.9 0.001 0.003 8.248 8.271 multiply_cannon_sync_h2d 24660 15.4 6.944 8.037 6.944 8.037 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.532 7.260 apply_single 110 13.6 0.000 0.001 6.532 7.260 qs_ot_get_p 110 10.4 0.001 0.001 6.914 7.046 sum_up_and_integrate 110 10.3 0.053 0.059 6.842 6.866 integrate_v_rspace 110 11.3 0.002 0.003 6.789 6.813 dbcsr_mm_accdrv_process 52282 16.1 4.673 5.339 6.089 6.413 init_scf_run 11 5.9 0.000 0.001 6.302 6.309 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.301 6.309 prepare_preconditioner 11 7.9 0.000 0.000 6.150 6.165 make_preconditioner 11 8.9 0.000 0.001 6.150 6.165 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.057 6.069 calculate_rho_elec 110 8.6 0.039 0.047 6.057 6.069 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.702 5.871 ot_diis_step 99 11.5 0.010 0.010 5.805 5.805 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.809 5.517 make_m2s 4110 13.4 0.059 0.062 4.527 4.971 make_images 4110 14.4 0.399 0.441 4.415 4.858 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.810 4.832 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.343 4.344 pw_transfer 1331 11.6 0.066 0.071 3.574 3.737 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.711 3.714 cp_fm_redistribute_end 48 14.0 2.771 3.678 2.773 3.678 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.467 3.630 cp_fm_diag_elpa_base 48 14.0 0.866 3.520 0.900 3.610 wfi_extrapolate 11 7.9 0.001 0.001 3.542 3.542 density_rs2pw 110 9.6 0.004 0.004 3.308 3.505 rs_pw_transfer 902 11.9 0.012 0.013 3.283 3.446 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.364 3.430 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.310 3.311 grid_integrate_task_list 110 12.3 3.143 3.301 3.143 3.301 calculate_dm_sparse 110 9.5 0.001 0.001 3.074 3.113 fft_wrap_pw1pw2_140 451 13.1 0.200 0.217 2.874 3.038 make_images_data 4110 15.4 0.047 0.051 2.535 3.009 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.950 2.998 fft3d_ps 1111 14.6 1.074 1.280 2.825 2.973 cp_fm_cholesky_invert 11 10.9 2.924 2.932 2.924 2.932 hybrid_alltoall_any 4261 16.3 0.102 0.444 2.221 2.902 mp_sum_l 6514 12.8 2.070 2.861 2.070 2.861 potential_pw2rs 110 12.3 0.008 0.008 2.680 2.716 calculate_first_density_matrix 1 7.0 0.001 0.002 2.668 2.677 grid_collocate_task_list 110 9.6 2.119 2.300 2.119 2.300 mp_alltoall_d11v 2046 13.8 1.960 2.232 1.960 2.232 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.050 2.072 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.917 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.892 1.905 multiply_cannon_metrocomm4 22605 15.4 0.072 0.078 0.809 1.891 mp_allgather_i34 2055 14.4 0.691 1.765 0.691 1.765 jit_kernel_multiply 9 16.3 1.065 1.762 1.065 1.762 mp_irecv_dv 57340 16.2 0.686 1.681 0.686 1.681 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.597 1.609 mp_alltoall_z22v 1111 16.6 1.488 1.579 1.488 1.579 dbcsr_complete_redistribute 325 12.2 0.240 0.296 1.269 1.543 acc_transpose_blocks 24660 15.4 0.109 0.111 1.519 1.537 cp_fm_cholesky_decompose 22 10.9 1.482 1.487 1.482 1.487 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.368 1.474 mp_sum_d 3879 11.9 1.055 1.469 1.055 1.469 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.724000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.454545, yerr=6.906698 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 660.434944E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 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 0.080 0.153 62.832 62.834 qs_mol_dyn_low 1 2.0 0.003 0.005 62.278 62.288 qs_forces 11 3.9 0.003 0.006 62.201 62.203 qs_energies 11 4.9 0.002 0.010 58.958 58.963 scf_env_do_scf 11 5.9 0.001 0.002 50.359 50.359 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.297 41.299 velocity_verlet 10 3.0 0.002 0.002 33.517 33.518 dbcsr_multiply_generic 2055 12.4 0.110 0.117 29.047 29.358 qs_scf_new_mos 99 7.5 0.001 0.001 26.242 26.352 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.242 26.352 ot_scf_mini 99 9.5 0.003 0.004 24.974 25.100 multiply_cannon 2055 13.4 0.213 0.233 22.237 23.731 multiply_cannon_loop 2055 14.4 0.616 0.634 20.962 21.978 ot_mini 99 10.5 0.001 0.001 14.022 14.156 rebuild_ks_matrix 110 8.3 0.000 0.000 12.541 12.665 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.540 12.664 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.076 11.187 multiply_cannon_multrec 16440 15.4 3.959 5.289 9.728 10.964 mp_waitall_1 139946 16.5 7.310 10.352 7.310 10.352 qs_ot_get_derivative 99 11.5 0.001 0.001 9.566 9.690 init_scf_loop 11 6.9 0.001 0.005 9.022 9.030 multiply_cannon_metrocomm3 16440 15.4 0.044 0.045 4.293 7.280 prepare_preconditioner 11 7.9 0.000 0.000 7.162 7.184 make_preconditioner 11 8.9 0.000 0.001 7.162 7.184 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.471 6.847 sum_up_and_integrate 110 10.3 0.060 0.061 6.692 6.708 integrate_v_rspace 110 11.3 0.003 0.004 6.631 6.648 qs_ot_get_p 110 10.4 0.001 0.002 6.055 6.190 init_scf_run 11 5.9 0.000 0.001 6.106 6.107 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.106 6.106 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.849 5.858 calculate_rho_elec 110 8.6 0.058 0.059 5.848 5.857 dbcsr_mm_accdrv_process 34862 16.1 4.604 5.198 5.625 5.796 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.955 5.386 apply_single 110 13.6 0.000 0.000 4.955 5.386 make_m2s 4110 13.4 0.052 0.054 4.473 4.852 make_images 4110 14.4 0.392 0.510 4.355 4.734 ot_diis_step 99 11.5 0.011 0.011 4.411 4.412 multiply_cannon_sync_h2d 16440 15.4 3.700 4.386 3.700 4.386 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.270 4.281 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.890 3.890 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.260 3.880 pw_transfer 1331 11.6 0.065 0.072 3.420 3.447 grid_integrate_task_list 110 12.3 3.191 3.395 3.191 3.395 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.313 3.341 density_rs2pw 110 9.6 0.004 0.005 3.079 3.310 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.302 3.306 cp_fm_redistribute_end 48 14.0 2.061 3.273 2.064 3.273 rs_pw_transfer 902 11.9 0.011 0.011 3.005 3.253 cp_fm_diag_elpa_base 48 14.0 1.141 3.103 1.202 3.213 make_images_data 4110 15.4 0.043 0.047 2.564 3.071 wfi_extrapolate 11 7.9 0.001 0.001 3.036 3.036 calculate_first_density_matrix 1 7.0 0.001 0.005 2.970 2.972 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.267 2.930 cp_fm_cholesky_invert 11 10.9 2.921 2.929 2.921 2.929 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.827 2.830 fft_wrap_pw1pw2_140 451 13.1 0.209 0.214 2.748 2.783 fft3d_ps 1111 14.6 1.067 1.105 2.628 2.659 calculate_dm_sparse 110 9.5 0.001 0.001 2.553 2.577 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.489 2.572 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.463 2.507 potential_pw2rs 110 12.3 0.010 0.011 2.462 2.480 mp_sum_l 6514 12.8 1.773 2.444 1.773 2.444 mp_alltoall_d11v 2046 13.8 1.987 2.419 1.987 2.419 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.865 2.410 grid_collocate_task_list 110 9.6 2.178 2.405 2.178 2.405 mp_irecv_dv 48980 15.7 0.795 2.285 0.795 2.285 dbcsr_complete_redistribute 325 12.2 0.322 0.350 1.566 2.037 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.019 2.021 cp_fm_upper_to_full 70 13.6 1.395 1.879 1.395 1.879 mp_allgather_i34 2055 14.4 0.600 1.735 0.600 1.735 cp_fm_cholesky_decompose 22 10.9 1.703 1.730 1.703 1.730 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.671 1.686 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.073 1.538 jit_kernel_multiply 8 16.6 0.633 1.509 0.633 1.509 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.357 1.499 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.479 1.493 mp_waitany 17072 13.8 1.195 1.430 1.195 1.430 mp_alltoall_z22v 1111 16.6 1.347 1.378 1.347 1.378 rs_gather_matrices 110 12.3 0.138 0.150 0.924 1.370 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.322 1.336 parallel_gemm_fm 81 9.0 0.000 0.000 1.312 1.315 parallel_gemm_fm_cosma 81 10.0 1.312 1.315 1.312 1.315 make_basis_sm 11 9.8 0.000 0.002 1.293 1.295 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.834000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.909091, yerr=8.229156 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 733.253632E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 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 0.044 0.075 70.528 70.530 qs_mol_dyn_low 1 2.0 0.003 0.004 70.190 70.199 qs_forces 11 3.9 0.016 0.037 70.103 70.104 qs_energies 11 4.9 0.005 0.008 66.618 66.634 scf_env_do_scf 11 5.9 0.001 0.002 57.908 57.911 scf_env_do_scf_inner_loop 99 6.5 0.004 0.009 44.478 44.481 velocity_verlet 10 3.0 0.006 0.021 39.662 39.664 dbcsr_multiply_generic 2055 12.4 0.123 0.133 30.971 31.294 qs_scf_new_mos 99 7.5 0.001 0.001 29.273 29.377 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.273 29.376 ot_scf_mini 99 9.5 0.004 0.006 27.583 27.694 multiply_cannon 2055 13.4 0.244 0.269 23.052 24.137 multiply_cannon_loop 2055 14.4 0.883 0.909 21.270 22.013 ot_mini 99 10.5 0.001 0.001 15.325 15.444 multiply_cannon_multrec 24660 15.4 4.217 6.865 12.620 13.738 init_scf_loop 11 6.9 0.003 0.004 13.376 13.384 rebuild_ks_matrix 110 8.3 0.000 0.000 12.541 12.632 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.540 12.632 prepare_preconditioner 11 7.9 0.000 0.000 11.511 11.526 make_preconditioner 11 8.9 0.003 0.021 11.511 11.526 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.130 11.213 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.689 11.183 qs_ot_get_derivative 99 11.5 0.001 0.001 11.055 11.165 dbcsr_mm_accdrv_process 52304 16.0 6.848 8.443 8.258 9.202 mp_waitall_1 121746 16.5 5.156 7.319 5.156 7.319 qs_ot_get_p 110 10.4 0.001 0.001 7.056 7.204 sum_up_and_integrate 110 10.3 0.067 0.071 6.785 6.797 integrate_v_rspace 110 11.3 0.002 0.003 6.717 6.731 make_m2s 4110 13.4 0.062 0.064 5.982 6.539 make_images 4110 14.4 0.576 0.696 5.838 6.391 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.970 5.980 calculate_rho_elec 110 8.6 0.077 0.080 5.970 5.980 init_scf_run 11 5.9 0.000 0.001 5.861 5.863 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.861 5.863 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.891 4.904 cp_fm_upper_to_full 70 13.8 3.350 4.769 3.350 4.769 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.364 4.366 ot_diis_step 99 11.5 0.011 0.011 4.220 4.220 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.100 4.207 apply_single 110 13.6 0.000 0.000 4.100 4.206 dbcsr_complete_redistribute 325 12.2 0.408 0.458 2.889 4.058 cp_fm_cholesky_invert 11 10.9 3.698 3.712 3.698 3.712 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.649 3.652 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.546 3.602 cp_fm_redistribute_end 48 14.0 1.820 3.595 1.823 3.598 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.679 3.568 cp_fm_diag_elpa_base 48 14.0 1.687 3.439 1.770 3.549 pw_transfer 1331 11.6 0.065 0.073 3.488 3.527 make_images_data 4110 15.4 0.047 0.051 2.980 3.522 hybrid_alltoall_any 4261 16.3 0.120 0.458 2.581 3.453 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.382 3.435 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.382 3.424 grid_integrate_task_list 110 12.3 3.273 3.405 3.273 3.405 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.250 3.404 multiply_cannon_sync_h2d 24660 15.4 3.167 3.312 3.167 3.312 density_rs2pw 110 9.6 0.004 0.004 3.104 3.241 wfi_extrapolate 11 7.9 0.001 0.001 3.200 3.200 rs_pw_transfer 902 11.9 0.010 0.011 2.976 3.164 calculate_dm_sparse 110 9.5 0.001 0.001 2.998 3.024 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.994 2.996 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.810 2.947 mp_alltoall_i22 605 13.7 1.720 2.925 1.720 2.925 fft_wrap_pw1pw2_140 451 13.1 0.201 0.211 2.748 2.790 fft3d_ps 1111 14.6 1.065 1.096 2.688 2.719 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.552 2.582 calculate_first_density_matrix 1 7.0 0.002 0.003 2.565 2.568 potential_pw2rs 110 12.3 0.012 0.013 2.515 2.529 grid_collocate_task_list 110 9.6 2.220 2.447 2.220 2.447 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.305 2.320 mp_alltoall_d11v 2046 13.8 2.072 2.219 2.072 2.219 cp_fm_cholesky_decompose 22 10.9 2.159 2.201 2.159 2.201 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.835 1.862 mp_allgather_i34 2055 14.4 0.886 1.800 0.886 1.800 mp_sum_l 6514 12.8 1.249 1.771 1.249 1.771 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.600 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.662 1.674 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.559 1.573 acc_transpose_blocks 24660 15.4 0.106 0.108 1.505 1.530 jit_kernel_multiply 8 15.9 1.080 1.486 1.080 1.486 mp_alltoall_z22v 1111 16.6 1.407 1.476 1.407 1.476 multiply_cannon_metrocomm4 20550 15.4 0.057 0.061 0.838 1.439 mp_waitany 13376 13.8 1.177 1.431 1.177 1.431 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=70.530000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.454545, yerr=10.210188 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 826.060800E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 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 0.043 0.070 57.091 57.092 qs_mol_dyn_low 1 2.0 0.003 0.003 56.705 56.714 qs_forces 11 3.9 0.002 0.002 56.354 56.356 qs_energies 11 4.9 0.001 0.001 52.738 52.744 scf_env_do_scf 11 5.9 0.000 0.001 44.223 44.224 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.055 36.056 velocity_verlet 10 3.0 0.029 0.059 31.822 31.839 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.523 23.713 qs_scf_new_mos 99 7.5 0.001 0.001 21.522 21.561 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.522 21.561 ot_scf_mini 99 9.5 0.002 0.002 20.250 20.269 multiply_cannon 2055 13.4 0.247 0.270 17.701 19.216 multiply_cannon_loop 2055 14.4 0.321 0.334 16.338 16.731 rebuild_ks_matrix 110 8.3 0.000 0.000 11.696 11.717 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.696 11.717 ot_mini 99 10.5 0.001 0.001 10.720 10.732 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.448 10.466 multiply_cannon_multrec 8220 15.4 3.219 4.441 7.679 8.660 init_scf_loop 11 6.9 0.000 0.000 8.109 8.111 mp_waitall_1 103326 16.6 6.307 7.900 6.307 7.900 qs_ot_get_derivative 99 11.5 0.001 0.001 6.943 6.959 prepare_preconditioner 11 7.9 0.000 0.000 6.446 6.453 make_preconditioner 11 8.9 0.000 0.000 6.446 6.453 sum_up_and_integrate 110 10.3 0.080 0.081 6.373 6.388 integrate_v_rspace 110 11.3 0.003 0.003 6.293 6.306 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.012 6.097 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.834 5.845 calculate_rho_elec 110 8.6 0.115 0.116 5.833 5.844 qs_ot_get_p 110 10.4 0.001 0.001 5.510 5.525 init_scf_run 11 5.9 0.000 0.001 5.383 5.383 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.383 5.383 dbcsr_mm_accdrv_process 17442 15.9 2.966 3.896 4.330 5.254 make_m2s 4110 13.4 0.040 0.042 4.467 4.735 make_images 4110 14.4 0.637 0.690 4.334 4.603 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.928 4.230 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.044 4.050 ot_diis_step 99 11.5 0.012 0.012 3.754 3.755 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.715 3.716 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.664 3.702 apply_single 110 13.6 0.000 0.000 3.664 3.702 grid_integrate_task_list 110 12.3 3.361 3.492 3.361 3.492 pw_transfer 1331 11.6 0.065 0.069 3.474 3.487 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.367 3.384 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.142 3.144 cp_fm_cholesky_invert 11 10.9 3.110 3.114 3.110 3.114 cp_fm_redistribute_end 48 14.0 0.804 3.104 0.809 3.106 cp_fm_diag_elpa_base 48 14.0 2.106 2.898 2.285 3.057 multiply_cannon_sync_h2d 8220 15.4 2.919 3.023 2.919 3.023 make_images_data 4110 15.4 0.039 0.044 2.542 2.996 density_rs2pw 110 9.6 0.004 0.004 2.849 2.952 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.419 2.925 fft_wrap_pw1pw2_140 451 13.1 0.210 0.214 2.825 2.851 wfi_extrapolate 11 7.9 0.001 0.001 2.801 2.801 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.699 2.701 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.666 2.667 calculate_dm_sparse 110 9.5 0.001 0.001 2.614 2.653 fft3d_ps 1111 14.6 1.126 1.165 2.627 2.641 calculate_first_density_matrix 1 7.0 0.000 0.000 2.494 2.495 grid_collocate_task_list 110 9.6 2.327 2.493 2.327 2.493 rs_pw_transfer 902 11.9 0.010 0.010 2.329 2.467 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.320 2.332 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.097 2.107 potential_pw2rs 110 12.3 0.015 0.015 2.069 2.075 mp_alltoall_d11v 2046 13.8 1.809 2.018 1.809 2.018 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.997 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.937 1.950 cp_fm_cholesky_decompose 22 10.9 1.864 1.887 1.864 1.887 mp_allgather_i34 2055 14.4 0.547 1.676 0.547 1.676 dbcsr_complete_redistribute 325 12.2 0.554 0.584 1.532 1.632 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.507 1.626 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.583 1.586 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.547 1.562 qs_create_task_list 11 7.9 0.001 0.001 1.229 1.328 generate_qs_task_list 11 8.9 0.379 0.447 1.229 1.327 mp_alltoall_z22v 1111 16.6 1.266 1.290 1.266 1.290 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.201 1.226 mp_waitany 9240 13.8 1.084 1.215 1.084 1.215 jit_kernel_multiply 6 15.7 1.057 1.206 1.057 1.206 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.916 1.169 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.092000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=775.000000, yerr=11.249242 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 1.358004E+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 67104. MP_Allreduce 9672 819. 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 0.020 0.040 85.469 85.469 qs_mol_dyn_low 1 2.0 0.003 0.003 84.964 84.972 qs_forces 11 3.9 0.002 0.003 84.678 84.679 qs_energies 11 4.9 0.001 0.001 80.620 80.624 scf_env_do_scf 11 5.9 0.001 0.001 70.729 70.730 velocity_verlet 10 3.0 0.003 0.003 54.833 54.866 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.450 42.451 dbcsr_multiply_generic 2055 12.4 0.119 0.122 28.400 28.500 init_scf_loop 11 6.9 0.000 0.000 28.207 28.208 prepare_preconditioner 11 7.9 0.000 0.000 26.269 26.277 make_preconditioner 11 8.9 0.000 0.000 26.269 26.277 qs_scf_new_mos 99 7.5 0.001 0.001 26.076 26.142 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.076 26.141 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.591 25.749 ot_scf_mini 99 9.5 0.002 0.002 24.302 24.359 multiply_cannon 2055 13.4 0.340 0.381 21.454 22.116 multiply_cannon_loop 2055 14.4 0.340 0.342 19.667 19.978 cp_fm_upper_to_full 70 14.2 12.681 18.081 12.681 18.081 ot_mini 99 10.5 0.001 0.001 13.519 13.578 rebuild_ks_matrix 110 8.3 0.001 0.001 13.113 13.151 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.113 13.151 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.928 11.963 dbcsr_complete_redistribute 325 12.2 1.022 1.047 7.252 10.503 multiply_cannon_multrec 8220 15.4 4.379 4.597 9.513 9.650 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.233 9.483 qs_ot_get_derivative 99 11.5 0.001 0.001 8.944 9.001 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.663 8.891 mp_alltoall_i22 605 13.7 5.291 8.523 5.291 8.523 mp_waitall_1 84994 16.7 7.541 8.449 7.541 8.449 sum_up_and_integrate 110 10.3 0.151 0.152 6.647 6.663 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.478 6.517 calculate_rho_elec 110 8.6 0.227 0.227 6.477 6.516 integrate_v_rspace 110 11.3 0.003 0.004 6.496 6.512 make_m2s 4110 13.4 0.045 0.046 5.223 5.740 init_scf_run 11 5.9 0.000 0.001 5.669 5.669 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.669 5.669 qs_ot_get_p 110 10.4 0.001 0.001 5.601 5.669 make_images 4110 14.4 0.881 0.934 5.034 5.549 cp_fm_cholesky_invert 11 10.9 5.365 5.369 5.365 5.369 dbcsr_mm_accdrv_process 11614 15.7 3.268 3.629 4.993 5.246 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.810 5.165 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.671 5.152 apply_single 110 13.6 0.000 0.000 4.671 5.152 ot_diis_step 99 11.5 0.015 0.015 4.550 4.550 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.080 4.087 multiply_cannon_sync_h2d 8220 15.4 3.953 3.959 3.953 3.959 pw_transfer 1331 11.6 0.074 0.075 3.781 3.788 grid_integrate_task_list 110 12.3 3.654 3.710 3.654 3.710 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.664 3.671 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.636 3.637 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 3.626 3.628 hybrid_alltoall_any 4261 16.3 0.255 0.552 2.897 3.570 make_images_data 4110 15.4 0.042 0.045 2.838 3.506 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.854 3.288 wfi_extrapolate 11 7.9 0.001 0.001 3.233 3.233 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.174 3.177 calculate_dm_sparse 110 9.5 0.001 0.001 3.146 3.170 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.027 3.028 cp_fm_diag_elpa_base 48 14.0 2.496 2.680 3.026 3.026 density_rs2pw 110 9.6 0.004 0.004 2.969 2.986 fft3d_ps 1111 14.6 1.267 1.275 2.875 2.881 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.862 2.866 grid_collocate_task_list 110 9.6 2.624 2.649 2.624 2.649 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.391 2.425 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.356 2.371 calculate_first_density_matrix 1 7.0 0.000 0.000 2.330 2.331 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.166 2.225 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.093 2.174 rs_pw_transfer 902 11.9 0.010 0.011 2.136 2.172 mp_alltoall_d11v 2046 13.8 2.048 2.099 2.048 2.099 potential_pw2rs 110 12.3 0.021 0.021 2.087 2.089 cp_fm_cholesky_decompose 22 10.9 2.044 2.065 2.044 2.065 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.945 generate_qs_task_list 11 8.9 0.737 0.792 1.897 1.943 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.789 1.793 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.744 1.780 jit_kernel_multiply 10 15.3 1.525 1.729 1.525 1.729 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.469000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1216.818182, yerr=67.064173 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.732480E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 56650. MP_Allreduce 11273 784. MP_Sync 170 MP_Alltoall 2226 2529087. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 204.136 204.138 qs_mol_dyn_low 1 2.0 0.003 0.006 203.744 203.761 qs_forces 11 3.9 0.003 0.003 203.653 203.654 qs_energies 11 4.9 0.001 0.001 198.138 198.154 scf_env_do_scf 11 5.9 0.001 0.001 181.047 181.051 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 160.188 160.189 dbcsr_multiply_generic 2507 12.6 0.177 0.182 123.748 124.844 velocity_verlet 10 3.0 0.001 0.001 122.730 122.732 qs_scf_new_mos 117 7.6 0.001 0.001 121.298 121.549 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.297 121.548 ot_scf_mini 117 9.6 0.003 0.003 114.711 114.939 multiply_cannon 2507 13.6 0.237 0.246 100.505 102.751 multiply_cannon_loop 2507 14.6 2.090 2.156 98.278 100.654 ot_mini 117 10.6 0.001 0.001 65.539 65.792 multiply_cannon_multrec 60168 15.6 33.176 35.485 41.430 43.627 qs_ot_get_derivative 117 11.6 0.001 0.001 40.568 40.810 rebuild_ks_matrix 128 8.3 0.001 0.001 33.297 33.664 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.296 33.663 mp_waitall_1 267128 16.5 28.195 30.783 28.195 30.783 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.963 30.286 multiply_cannon_sync_h2d 60168 15.6 27.389 29.253 27.389 29.253 qs_ot_get_p 128 10.4 0.001 0.001 27.326 27.531 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.253 25.270 apply_single 128 13.6 0.001 0.001 24.252 25.269 ot_diis_step 117 11.6 0.007 0.008 24.601 24.603 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.694 20.808 init_scf_loop 11 6.9 0.000 0.000 20.781 20.782 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.870 18.996 cp_dbcsr_syevd 83 12.4 0.004 0.005 18.141 18.142 multiply_cannon_metrocomm3 60168 15.6 0.116 0.123 15.342 17.684 prepare_preconditioner 11 7.9 0.000 0.000 16.203 16.244 make_preconditioner 11 8.9 0.000 0.000 16.202 16.244 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.417 15.603 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.228 15.234 cp_fm_redistribute_end 83 14.4 12.039 15.154 12.053 15.158 cp_fm_diag_elpa_base 83 14.4 3.056 14.767 3.091 14.893 make_m2s 5014 13.6 0.107 0.116 14.043 14.450 make_images 5014 14.6 0.400 0.417 13.858 14.272 sum_up_and_integrate 128 10.3 0.089 0.107 14.034 14.050 integrate_v_rspace 128 11.3 0.003 0.004 13.945 13.963 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.787 12.874 calculate_rho_elec 128 8.7 0.045 0.063 12.787 12.874 init_scf_run 11 5.9 0.000 0.001 12.813 12.814 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.813 12.814 cp_fm_cholesky_invert 11 10.9 9.347 9.354 9.347 9.354 mp_sum_l 7870 13.0 7.940 9.230 7.940 9.230 wfi_extrapolate 11 7.9 0.001 0.001 9.086 9.086 calculate_dm_sparse 128 9.5 0.001 0.001 8.397 8.526 multiply_cannon_metrocomm1 60168 15.6 0.089 0.094 6.102 8.380 dbcsr_mm_accdrv_process 124484 16.2 3.229 3.425 7.819 8.347 make_images_data 5014 15.6 0.066 0.071 6.924 7.922 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.735 7.921 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.755 7.840 grid_integrate_task_list 128 12.3 7.105 7.519 7.105 7.519 hybrid_alltoall_any 5200 16.5 0.290 2.264 6.046 7.435 pw_transfer 1547 11.6 0.075 0.108 6.896 7.161 density_rs2pw 128 9.7 0.006 0.007 6.552 7.097 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.692 6.932 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.719 6.727 rs_pw_transfer 1046 11.9 0.016 0.018 5.803 6.403 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.826 5.924 fft_wrap_pw1pw2_140 523 13.2 0.446 0.509 5.736 5.920 mp_alltoall_d11v 2415 14.1 4.311 5.765 4.311 5.765 fft3d_ps 1291 14.7 2.093 2.571 5.485 5.674 grid_collocate_task_list 128 9.7 4.727 5.086 4.727 5.086 cp_fm_cholesky_decompose 22 10.9 4.645 4.660 4.645 4.660 potential_pw2rs 128 12.3 0.009 0.010 4.497 4.525 mp_sum_d 4464 12.2 3.737 4.388 3.737 4.388 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=204.138000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.994685 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 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 11444707676160 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 92.796579E+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 6705500928 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 829.190144E+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 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57200. MP_Allreduce 11252 947. MP_Sync 168 MP_Alltoall 1955 5191665. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 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 0.035 0.053 194.652 194.654 qs_mol_dyn_low 1 2.0 0.004 0.009 194.022 194.034 qs_forces 11 3.9 0.013 0.079 193.898 193.916 qs_energies 11 4.9 0.002 0.007 187.000 187.016 scf_env_do_scf 11 5.9 0.001 0.002 170.445 170.455 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 135.916 135.919 velocity_verlet 10 3.0 0.005 0.019 121.673 121.675 dbcsr_multiply_generic 2485 12.5 0.186 0.191 97.790 98.941 qs_scf_new_mos 116 7.6 0.001 0.001 96.665 97.084 qs_scf_loop_do_ot 116 8.6 0.001 0.001 96.664 97.083 ot_scf_mini 116 9.6 0.004 0.005 91.878 92.346 multiply_cannon 2485 13.5 0.477 0.532 77.333 82.288 multiply_cannon_loop 2485 14.5 1.241 1.278 73.893 76.139 ot_mini 116 10.6 0.001 0.002 50.057 50.475 mp_waitall_1 212858 16.6 24.677 37.948 24.677 37.948 multiply_cannon_multrec 29820 15.5 22.124 27.100 31.693 36.923 init_scf_loop 11 6.9 0.001 0.005 34.432 34.438 rebuild_ks_matrix 127 8.3 0.001 0.001 33.250 33.623 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.021 33.250 33.622 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.915 30.254 prepare_preconditioner 11 7.9 0.000 0.000 29.964 30.007 make_preconditioner 11 8.9 0.002 0.012 29.964 30.007 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.626 29.185 qs_ot_get_derivative 116 11.6 0.001 0.002 28.270 28.733 multiply_cannon_metrocomm3 29820 15.5 0.093 0.100 15.423 27.580 qs_ot_get_p 127 10.4 0.001 0.001 23.486 24.064 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.828 22.996 apply_single 127 13.6 0.001 0.001 21.828 22.996 multiply_cannon_sync_h2d 29820 15.5 19.389 21.665 19.389 21.665 ot_diis_step 116 11.6 0.015 0.020 21.603 21.605 qs_ot_p2m_diag 82 11.4 0.185 0.213 18.556 18.595 cp_fm_cholesky_invert 11 10.9 17.548 17.563 17.548 17.563 cp_dbcsr_syevd 82 12.4 0.005 0.005 17.364 17.367 make_m2s 4970 13.5 0.092 0.097 14.636 16.209 make_images 4970 14.5 1.145 1.331 14.425 15.998 sum_up_and_integrate 127 10.3 0.115 0.133 14.729 14.768 integrate_v_rspace 127 11.3 0.003 0.003 14.613 14.658 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.053 14.063 cp_fm_redistribute_end 82 14.4 8.197 13.967 8.209 13.968 cp_fm_diag_elpa_base 82 14.4 5.507 13.413 5.736 13.800 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.244 13.282 calculate_rho_elec 127 8.7 0.087 0.105 13.243 13.282 init_scf_run 11 5.9 0.000 0.001 11.676 11.677 scf_env_initial_rho_setup 11 6.9 0.001 0.003 11.676 11.677 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.190 11.512 make_images_data 4970 15.5 0.064 0.070 8.717 10.471 hybrid_alltoall_any 5155 16.4 0.340 1.505 7.389 9.948 multiply_cannon_metrocomm4 27335 15.5 0.093 0.107 3.619 9.800 dbcsr_mm_accdrv_process 61726 16.2 4.472 5.158 9.033 9.644 mp_irecv_dv 68888 16.3 3.430 9.424 3.430 9.424 wfi_extrapolate 11 7.9 0.001 0.001 8.451 8.451 pw_transfer 1535 11.6 0.085 0.104 7.940 8.010 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.717 7.783 cp_fm_cholesky_decompose 22 10.9 7.500 7.580 7.500 7.580 density_rs2pw 127 9.7 0.006 0.006 7.050 7.531 grid_integrate_task_list 127 12.3 7.084 7.471 7.084 7.471 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.276 7.057 fft_wrap_pw1pw2_140 519 13.2 0.464 0.508 6.622 6.700 rs_pw_transfer 1038 11.9 0.014 0.016 6.234 6.675 calculate_dm_sparse 127 9.5 0.001 0.002 6.481 6.639 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.244 6.251 fft3d_ps 1281 14.7 2.755 2.927 6.104 6.155 mp_sum_l 7804 13.0 4.068 5.555 4.068 5.555 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.379 5.490 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.360 5.415 potential_pw2rs 127 12.3 0.015 0.017 5.268 5.292 grid_collocate_task_list 127 9.7 4.873 5.254 4.873 5.254 mp_allgather_i34 2485 14.5 2.022 5.161 2.022 5.161 mp_alltoall_d11v 2401 14.1 4.282 4.809 4.282 4.809 dbcsr_complete_redistribute 393 12.7 0.769 0.843 3.253 4.152 mp_sum_d 4442 12.2 2.778 4.111 2.778 4.111 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.654000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.454545, yerr=2.310594 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 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 11528891191296 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 93.514751E+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 6755938624 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 935.723008E+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 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 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 0.031 0.066 180.650 180.652 qs_mol_dyn_low 1 2.0 0.006 0.023 179.907 179.930 qs_forces 11 3.9 0.011 0.066 178.697 178.728 qs_energies 11 4.9 0.004 0.021 172.032 172.044 scf_env_do_scf 11 5.9 0.001 0.002 156.285 156.291 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.986 119.988 velocity_verlet 10 3.0 0.004 0.022 115.838 115.874 dbcsr_multiply_generic 2507 12.6 0.183 0.191 82.397 83.471 qs_scf_new_mos 117 7.6 0.001 0.001 82.458 82.745 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.458 82.744 ot_scf_mini 117 9.6 0.004 0.005 78.300 78.661 multiply_cannon 2507 13.6 0.498 0.524 61.934 66.190 multiply_cannon_loop 2507 14.6 0.853 0.882 58.609 61.240 ot_mini 117 10.6 0.001 0.001 43.105 43.488 init_scf_loop 11 6.9 0.001 0.003 36.189 36.195 mp_waitall_1 170520 16.6 25.401 34.874 25.401 34.874 prepare_preconditioner 11 7.9 0.000 0.000 32.062 32.113 make_preconditioner 11 8.9 0.000 0.002 32.062 32.112 rebuild_ks_matrix 128 8.3 0.001 0.001 30.843 31.371 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.020 30.842 31.370 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.663 31.114 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.797 28.275 multiply_cannon_multrec 20056 15.6 13.592 16.668 22.354 25.395 multiply_cannon_metrocomm3 20056 15.6 0.060 0.064 14.933 24.559 qs_ot_get_derivative 117 11.6 0.001 0.002 23.387 23.759 qs_ot_get_p 128 10.4 0.001 0.002 20.568 21.050 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.843 20.871 apply_single 128 13.6 0.001 0.001 19.843 20.871 ot_diis_step 117 11.6 0.018 0.027 19.616 19.617 make_m2s 5014 13.6 0.084 0.091 15.292 16.384 make_images 5014 14.6 1.186 1.287 15.055 16.149 qs_ot_p2m_diag 83 11.4 0.265 0.273 16.129 16.136 multiply_cannon_sync_h2d 20056 15.6 14.250 15.931 14.250 15.931 cp_fm_cholesky_invert 11 10.9 15.111 15.121 15.111 15.121 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.099 15.100 sum_up_and_integrate 128 10.3 0.132 0.149 14.671 14.707 integrate_v_rspace 128 11.3 0.003 0.004 14.539 14.575 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.503 13.544 calculate_rho_elec 128 8.7 0.132 0.146 13.503 13.544 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.939 11.940 cp_fm_redistribute_end 83 14.4 4.511 11.864 4.526 11.866 cp_fm_diag_elpa_base 83 14.4 6.904 11.255 7.316 11.723 make_images_data 5014 15.6 0.060 0.068 9.461 11.029 init_scf_run 11 5.9 0.000 0.001 10.607 10.607 scf_env_initial_rho_setup 11 6.9 0.001 0.004 10.607 10.607 hybrid_alltoall_any 5200 16.5 0.427 1.967 8.211 10.143 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.190 9.464 multiply_cannon_metrocomm4 17549 15.6 0.062 0.070 3.421 9.078 mp_irecv_dv 50230 16.2 3.300 8.833 3.300 8.833 pw_transfer 1547 11.6 0.085 0.108 8.322 8.439 dbcsr_mm_accdrv_process 41502 16.2 4.431 5.111 8.209 8.347 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.098 8.221 cp_fm_cholesky_decompose 22 10.9 7.741 7.777 7.741 7.777 grid_integrate_task_list 128 12.3 7.286 7.671 7.286 7.671 wfi_extrapolate 11 7.9 0.001 0.003 7.549 7.550 cp_fm_upper_to_full 105 14.5 5.758 7.479 5.758 7.479 density_rs2pw 128 9.7 0.006 0.006 6.880 7.254 fft_wrap_pw1pw2_140 523 13.2 0.477 0.537 7.045 7.175 dbcsr_complete_redistribute 395 12.7 1.170 1.200 4.677 6.452 fft3d_ps 1291 14.7 2.696 2.892 6.367 6.436 calculate_dm_sparse 128 9.5 0.001 0.002 5.796 5.896 rs_pw_transfer 1046 11.9 0.014 0.014 5.467 5.844 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.523 5.530 grid_collocate_task_list 128 9.7 5.080 5.492 5.080 5.492 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.701 5.377 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.413 5.185 mp_allgather_i34 2507 14.6 1.850 5.098 1.850 5.098 mp_alltoall_d11v 2415 14.1 4.483 5.059 4.483 5.059 potential_pw2rs 128 12.3 0.020 0.022 4.967 4.994 mp_sum_l 7870 13.0 3.370 4.703 3.370 4.703 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.556 4.669 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.380 4.126 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.015 4.045 mp_alltoall_i22 716 14.1 1.985 3.945 1.985 3.945 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.808 3.809 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.652000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.181818, yerr=9.349946 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 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 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.140462E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+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 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56895. MP_Allreduce 11306 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 83 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.053 187.579 187.580 qs_mol_dyn_low 1 2.0 0.003 0.004 187.161 187.173 qs_forces 11 3.9 0.003 0.007 187.052 187.057 qs_energies 11 4.9 0.002 0.007 180.067 180.079 scf_env_do_scf 11 5.9 0.001 0.002 163.366 163.378 velocity_verlet 10 3.0 0.002 0.002 124.855 124.858 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 116.943 116.944 qs_scf_new_mos 118 7.6 0.001 0.001 80.702 80.988 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.702 80.987 dbcsr_multiply_generic 2527 12.6 0.192 0.198 80.121 80.847 ot_scf_mini 118 9.6 0.004 0.005 76.181 76.467 multiply_cannon 2527 13.6 0.562 0.596 55.033 58.079 multiply_cannon_loop 2527 14.6 1.188 1.214 51.384 53.202 init_scf_loop 11 6.9 0.001 0.004 46.295 46.296 ot_mini 118 10.6 0.001 0.001 42.775 43.047 prepare_preconditioner 11 7.9 0.000 0.000 42.223 42.246 make_preconditioner 11 8.9 0.000 0.002 42.223 42.246 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.885 40.846 multiply_cannon_multrec 30324 15.6 14.216 19.475 26.167 30.857 rebuild_ks_matrix 129 8.3 0.001 0.001 29.376 29.688 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.376 29.687 mp_waitall_1 149060 16.7 17.805 27.022 17.805 27.022 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.618 26.892 qs_ot_get_derivative 118 11.6 0.001 0.002 23.084 23.377 make_m2s 5054 13.6 0.100 0.105 20.675 21.531 make_images 5054 14.6 1.965 2.307 20.365 21.222 qs_ot_get_p 129 10.4 0.001 0.001 19.548 19.908 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.137 19.670 apply_single 129 13.6 0.001 0.001 19.137 19.670 ot_diis_step 118 11.6 0.018 0.019 19.567 19.569 cp_fm_upper_to_full 105 14.7 10.965 16.267 10.965 16.267 cp_fm_cholesky_invert 11 10.9 16.190 16.199 16.190 16.199 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.541 15.488 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.347 15.396 sum_up_and_integrate 129 10.3 0.141 0.153 14.270 14.300 integrate_v_rspace 129 11.3 0.003 0.003 14.129 14.163 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.058 14.061 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.435 13.466 calculate_rho_elec 129 8.7 0.176 0.192 13.434 13.465 make_images_data 5054 15.6 0.064 0.068 11.216 12.962 multiply_cannon_sync_h2d 30324 15.6 11.832 12.732 11.832 12.732 dbcsr_complete_redistribute 395 12.7 1.511 1.635 8.987 12.678 dbcsr_mm_accdrv_process 62756 16.2 7.415 8.476 11.524 11.967 hybrid_alltoall_any 5240 16.5 0.528 2.219 9.909 11.619 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.584 11.280 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.970 10.973 cp_fm_redistribute_end 83 14.4 1.895 10.898 1.912 10.905 cp_fm_diag_elpa_base 83 14.4 8.358 10.283 8.956 10.765 init_scf_run 11 5.9 0.000 0.001 10.729 10.731 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.729 10.731 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.315 9.948 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.493 9.700 mp_alltoall_i22 718 14.1 5.573 9.277 5.573 9.277 pw_transfer 1559 11.6 0.085 0.102 8.065 8.144 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.837 7.923 grid_integrate_task_list 129 12.3 7.593 7.886 7.593 7.886 cp_fm_cholesky_decompose 22 10.9 7.636 7.788 7.636 7.788 wfi_extrapolate 11 7.9 0.001 0.001 7.588 7.589 multiply_cannon_metrocomm4 25270 15.6 0.076 0.086 2.800 7.068 fft_wrap_pw1pw2_140 527 13.2 0.486 0.498 6.902 6.993 density_rs2pw 129 9.7 0.006 0.006 6.465 6.873 mp_irecv_dv 76685 16.2 2.653 6.799 2.653 6.799 calculate_dm_sparse 129 9.5 0.001 0.001 6.199 6.283 fft3d_ps 1301 14.7 2.848 2.983 6.053 6.131 mp_alltoall_d11v 2423 14.1 4.978 6.008 4.978 6.008 grid_collocate_task_list 129 9.7 5.241 5.699 5.241 5.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.466 5.513 rs_pw_transfer 1054 12.0 0.013 0.015 4.695 5.087 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.517 4.626 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.360 4.477 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.424 4.425 potential_pw2rs 129 12.3 0.023 0.023 4.326 4.347 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.195 4.252 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.580000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.272727, yerr=16.749985 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 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 11528891191296 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 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.525207E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+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 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838210. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.035 177.367 177.368 qs_mol_dyn_low 1 2.0 0.003 0.003 176.982 176.995 qs_forces 11 3.9 0.003 0.003 176.883 176.885 qs_energies 11 4.9 0.001 0.001 169.522 169.531 scf_env_do_scf 11 5.9 0.001 0.001 151.528 151.543 velocity_verlet 10 3.0 0.002 0.002 115.280 115.285 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 114.585 114.586 qs_scf_new_mos 117 7.6 0.001 0.001 78.294 78.426 qs_scf_loop_do_ot 117 8.6 0.001 0.001 78.293 78.425 dbcsr_multiply_generic 2507 12.6 0.183 0.188 75.683 76.423 ot_scf_mini 117 9.6 0.003 0.004 73.851 73.973 multiply_cannon 2507 13.6 0.584 0.608 55.232 59.648 multiply_cannon_loop 2507 14.6 0.444 0.454 50.616 51.889 ot_mini 117 10.6 0.001 0.001 40.190 40.307 init_scf_loop 11 6.9 0.000 0.000 36.775 36.776 mp_waitall_1 125778 16.7 26.863 34.721 26.863 34.721 prepare_preconditioner 11 7.9 0.000 0.000 32.909 32.935 make_preconditioner 11 8.9 0.000 0.000 32.909 32.935 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.793 31.087 rebuild_ks_matrix 128 8.3 0.001 0.001 28.929 29.048 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 28.928 29.047 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.408 26.519 multiply_cannon_multrec 10028 15.6 10.374 14.181 18.117 21.160 qs_ot_get_p 128 10.4 0.001 0.001 20.701 20.817 qs_ot_get_derivative 117 11.6 0.001 0.002 20.259 20.387 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.374 19.871 apply_single 128 13.6 0.001 0.001 19.374 19.871 ot_diis_step 117 11.6 0.020 0.020 19.858 19.858 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 12.237 19.220 cp_fm_cholesky_invert 11 10.9 19.020 19.026 19.020 19.026 make_m2s 5014 13.6 0.068 0.073 16.663 18.691 make_images 5014 14.6 2.299 2.922 16.355 18.382 qs_ot_p2m_diag 83 11.4 0.496 0.501 16.711 16.728 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.542 15.544 sum_up_and_integrate 128 10.3 0.181 0.190 14.289 14.337 integrate_v_rspace 128 11.3 0.004 0.004 14.107 14.166 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.525 13.549 calculate_rho_elec 128 8.7 0.258 0.269 13.524 13.548 make_images_data 5014 15.6 0.052 0.062 10.203 12.764 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.364 12.374 cp_fm_diag_elpa_base 83 14.4 12.113 12.202 12.359 12.369 hybrid_alltoall_any 5200 16.5 0.812 3.551 9.912 12.346 multiply_cannon_sync_h2d 10028 15.6 11.549 12.210 11.549 12.210 init_scf_run 11 5.9 0.000 0.001 11.189 11.190 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.189 11.190 multiply_cannon_metrocomm1 10028 15.6 0.029 0.029 5.047 8.436 cp_fm_cholesky_decompose 22 10.9 8.226 8.339 8.226 8.339 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.222 8.313 dbcsr_mm_accdrv_process 20762 16.1 2.740 3.427 7.370 8.215 pw_transfer 1547 11.6 0.084 0.091 8.157 8.174 grid_integrate_task_list 128 12.3 7.764 8.089 7.764 8.089 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.936 7.955 wfi_extrapolate 11 7.9 0.001 0.001 7.478 7.478 mp_allgather_i34 2507 14.6 2.823 7.213 2.823 7.213 fft_wrap_pw1pw2_140 523 13.2 0.502 0.524 6.906 6.931 density_rs2pw 128 9.7 0.005 0.006 6.252 6.570 calculate_dm_sparse 128 9.5 0.001 0.001 6.112 6.197 fft3d_ps 1291 14.7 2.728 2.816 6.099 6.131 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.024 6.061 dbcsr_complete_redistribute 395 12.7 2.106 2.179 5.382 5.775 grid_collocate_task_list 128 9.7 5.484 5.752 5.484 5.752 mp_alltoall_d11v 2415 14.1 5.035 5.550 5.035 5.550 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.241 5.242 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.852 4.918 rs_pw_transfer 1046 11.9 0.012 0.013 4.261 4.616 potential_pw2rs 128 12.3 0.026 0.027 4.255 4.271 multiply_cannon_metrocomm4 7521 15.6 0.024 0.027 1.892 4.113 mp_irecv_dv 28860 15.9 1.855 4.027 1.855 4.027 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.550 3.876 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.474 3.840 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.692 3.815 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.715 3.747 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.556 3.594 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.368000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1425.000000, yerr=53.084838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_performance_tests/20/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 11.606412E+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 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.044594E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 59242. MP_Allreduce 10985 1515. MP_Sync 86 MP_Alltoall 1700 36954382. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.041 290.677 290.678 qs_mol_dyn_low 1 2.0 0.003 0.003 290.139 290.151 qs_forces 11 3.9 0.003 0.003 290.042 290.047 qs_energies 11 4.9 0.001 0.001 281.348 281.364 scf_env_do_scf 11 5.9 0.001 0.001 259.473 259.482 velocity_verlet 10 3.0 0.013 0.014 209.866 209.873 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.790 133.793 init_scf_loop 11 6.9 0.000 0.000 125.411 125.415 prepare_preconditioner 11 7.9 0.000 0.000 120.688 120.709 make_preconditioner 11 8.9 0.000 0.000 120.688 120.709 make_full_inverse_cholesky 11 9.9 0.000 0.000 97.142 117.830 qs_scf_new_mos 116 7.6 0.001 0.001 91.917 91.953 qs_scf_loop_do_ot 116 8.6 0.001 0.001 91.916 91.952 ot_scf_mini 116 9.6 0.004 0.004 87.192 87.237 dbcsr_multiply_generic 2485 12.5 0.212 0.220 82.096 82.294 cp_fm_upper_to_full 104 14.8 52.264 74.738 52.264 74.738 multiply_cannon 2485 13.5 0.702 0.741 57.422 58.483 multiply_cannon_loop 2485 14.5 0.467 0.482 53.882 54.514 ot_mini 116 10.6 0.001 0.001 44.124 44.197 dbcsr_complete_redistribute 393 12.7 3.971 4.015 29.344 41.806 copy_fm_to_dbcsr 208 11.6 0.001 0.002 25.875 38.334 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.500 35.861 cp_fm_cholesky_invert 11 10.9 35.118 35.125 35.118 35.125 mp_alltoall_i22 712 14.1 21.308 33.860 21.308 33.860 rebuild_ks_matrix 127 8.3 0.001 0.001 33.324 33.433 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.324 33.433 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.026 31.126 mp_waitall_1 102768 16.8 27.440 30.322 27.440 30.322 qs_ot_get_p 127 10.4 0.001 0.001 27.841 27.969 qs_ot_get_derivative 116 11.6 0.002 0.002 24.246 24.292 qs_ot_p2m_diag 82 11.4 0.868 0.873 23.670 23.695 cp_dbcsr_syevd 82 12.4 0.005 0.006 21.924 21.927 make_m2s 4970 13.5 0.079 0.084 19.821 20.639 make_images 4970 14.5 3.747 3.890 19.341 20.163 ot_diis_step 116 11.6 0.022 0.022 19.819 19.819 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.061 19.227 apply_single 127 13.6 0.001 0.001 19.060 19.227 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.599 18.600 cp_fm_diag_elpa_base 82 14.4 14.313 15.886 18.594 18.595 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.126 18.585 multiply_cannon_multrec 9940 15.5 10.355 12.080 17.674 17.780 sum_up_and_integrate 127 10.3 0.319 0.320 15.814 15.900 integrate_v_rspace 127 11.3 0.004 0.004 15.495 15.582 multiply_cannon_sync_h2d 9940 15.5 15.533 15.539 15.533 15.539 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.143 15.172 calculate_rho_elec 127 8.7 0.479 0.479 15.143 15.172 hybrid_alltoall_any 5155 16.4 1.287 3.007 10.602 12.264 make_images_data 4970 15.5 0.060 0.064 10.462 12.026 init_scf_run 11 5.9 0.000 0.001 11.916 11.916 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.916 11.916 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.511 9.541 cp_fm_cholesky_decompose 22 10.9 9.465 9.488 9.465 9.488 dbcsr_mm_accdrv_process 20590 16.0 3.723 5.646 7.084 8.876 wfi_extrapolate 11 7.9 0.001 0.001 8.860 8.860 pw_transfer 1535 11.6 0.090 0.091 8.668 8.696 grid_integrate_task_list 127 12.3 8.478 8.674 8.478 8.674 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.436 8.462 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.972 7.974 fft_wrap_pw1pw2_140 519 13.2 0.535 0.538 7.407 7.436 mp_alltoall_d11v 2401 14.1 7.127 7.276 7.127 7.276 calculate_dm_sparse 127 9.5 0.001 0.001 6.572 6.659 fft3d_ps 1281 14.7 2.740 2.751 6.495 6.517 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.337 6.382 grid_collocate_task_list 127 9.7 6.287 6.321 6.287 6.321 density_rs2pw 127 9.7 0.005 0.005 6.227 6.287 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.180 6.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.678000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2756.090909, yerr=150.631069 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 1.261257E+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 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 19767085. 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 0.018 0.034 85.631 85.632 qs_energies 1 2.0 0.000 0.000 85.178 85.186 ls_scf 1 3.0 0.000 0.000 84.270 84.277 dbcsr_multiply_generic 111 6.7 0.015 0.018 72.988 73.169 multiply_cannon 111 7.7 0.018 0.021 56.263 57.682 multiply_cannon_loop 111 8.7 0.209 0.224 52.805 54.343 ls_scf_main 1 4.0 0.000 0.000 52.613 52.613 density_matrix_trs4 2 5.0 0.002 0.003 47.058 47.151 ls_scf_init_scf 1 4.0 0.000 0.000 28.599 28.600 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.517 27.569 mp_waitall_1 11031 10.9 22.691 25.947 22.691 25.947 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.348 25.372 multiply_cannon_multrec 2664 9.7 8.159 8.991 15.475 17.310 multiply_cannon_sync_h2d 2664 9.7 13.700 15.770 13.700 15.770 make_m2s 222 7.7 0.009 0.011 13.095 13.645 make_images 222 8.7 0.099 0.109 13.073 13.624 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.923 12.566 make_images_data 222 9.7 0.004 0.005 7.679 8.222 hybrid_alltoall_any 227 10.6 0.215 1.831 6.609 8.118 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.623 6.934 7.914 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.411 7.741 dbcsr_mm_accdrv_process_sort 4760 11.4 6.223 7.108 6.223 7.108 calculate_norms 4752 9.8 5.535 6.281 5.535 6.281 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.139 5.279 mp_sum_l 807 5.4 3.101 4.375 3.101 4.375 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.053 3.719 mp_irecv_dv 6231 10.9 2.035 3.689 2.035 3.689 arnoldi_extremal 4 6.8 0.000 0.000 3.547 3.582 arnoldi_normal_ev 4 7.8 0.001 0.002 3.547 3.582 make_images_sizes 222 9.7 0.000 0.000 0.762 3.535 mp_alltoall_i44 222 10.7 0.762 3.535 0.762 3.535 build_subspace 16 8.4 0.009 0.012 3.449 3.451 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.289 3.137 ls_scf_post 1 4.0 0.000 0.000 3.057 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.880 2.917 dbcsr_special_finalize 555 9.7 0.005 0.006 2.303 2.669 dbcsr_merge_single_wm 555 10.7 0.459 0.622 2.295 2.661 dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.418 2.654 make_images_pack 222 9.7 2.204 2.630 2.206 2.632 dbcsr_matrix_vector_mult_local 304 10.0 2.063 2.456 2.065 2.458 dbcsr_sort_data 658 11.4 2.096 2.419 2.096 2.419 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.240 2.364 buffer_matrices_ensure_size 222 8.7 1.763 2.138 1.763 2.138 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.747 1.749 rebuild_ks_matrix 3 7.3 0.000 0.000 1.738 1.739 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.738 1.739 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.632000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 2.104816E+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 266696. MP_Allreduce 3058 10339. 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 0.051 0.085 90.751 90.762 qs_energies 1 2.0 0.000 0.000 90.057 90.061 ls_scf 1 3.0 0.000 0.000 88.723 88.726 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.612 74.888 multiply_cannon 111 7.7 0.028 0.040 52.961 56.942 ls_scf_main 1 4.0 0.000 0.000 54.487 54.488 multiply_cannon_loop 111 8.7 0.116 0.122 49.721 53.103 density_matrix_trs4 2 5.0 0.002 0.003 48.890 49.051 ls_scf_init_scf 1 4.0 0.000 0.000 30.792 30.794 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.523 29.621 mp_waitall_1 9105 10.9 20.348 28.460 20.348 28.460 multiply_cannon_multrec 1332 9.7 13.209 16.760 22.433 27.098 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.087 27.097 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.378 19.869 make_m2s 222 7.7 0.006 0.007 14.931 15.543 make_images 222 8.7 1.577 1.937 14.901 15.514 dbcsr_mm_accdrv_process 4041 10.4 0.287 0.469 8.821 10.394 dbcsr_mm_accdrv_process_sort 4041 11.4 8.402 9.942 8.402 9.942 make_images_data 222 9.7 0.004 0.004 8.352 9.250 mp_sum_l 807 5.4 5.422 8.749 5.422 8.749 hybrid_alltoall_any 227 10.6 0.524 2.460 7.799 8.637 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.211 7.898 mp_irecv_dv 3311 11.0 3.191 7.845 3.191 7.845 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.279 6.965 calculate_norms 2376 9.8 6.026 6.673 6.026 6.673 multiply_cannon_sync_h2d 1332 9.7 4.835 6.139 4.835 6.139 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.967 5.139 arnoldi_extremal 4 6.8 0.000 0.000 4.822 4.838 arnoldi_normal_ev 4 7.8 0.001 0.005 4.822 4.838 build_subspace 16 8.4 0.014 0.021 4.561 4.564 ls_scf_post 1 4.0 0.000 0.000 3.443 3.447 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.236 3.432 ls_scf_store_result 1 5.0 0.000 0.000 3.164 3.267 dbcsr_matrix_vector_mult_local 304 10.0 2.737 3.218 2.739 3.220 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.254 2.765 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.517 2.615 make_images_pack 222 9.7 2.023 2.416 2.026 2.418 mp_allgather_i34 111 8.7 0.942 2.131 0.942 2.131 dbcsr_sort_data 436 11.2 1.846 2.051 1.846 2.051 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.894 1.896 rebuild_ks_matrix 3 7.3 0.000 0.000 1.881 1.883 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.018 1.881 1.883 dbcsr_data_new 4174 10.1 1.609 1.837 1.609 1.837 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.762000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 2.700460E+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 265470. MP_Allreduce 3058 11181. 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 0.055 0.114 93.612 93.614 qs_energies 1 2.0 0.000 0.000 92.899 92.913 ls_scf 1 3.0 0.000 0.001 91.471 91.484 dbcsr_multiply_generic 111 6.7 0.016 0.022 76.059 76.336 ls_scf_main 1 4.0 0.000 0.000 57.276 57.281 multiply_cannon 111 7.7 0.041 0.129 52.470 55.871 multiply_cannon_loop 111 8.7 0.100 0.107 48.938 52.400 density_matrix_trs4 2 5.0 0.002 0.003 51.353 51.547 mp_waitall_1 7281 11.0 23.826 33.575 23.826 33.575 ls_scf_init_scf 1 4.0 0.000 0.001 30.618 30.619 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.444 29.510 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.056 27.072 multiply_cannon_multrec 888 9.7 12.529 15.410 21.045 24.541 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.835 22.607 make_m2s 222 7.7 0.006 0.008 17.266 18.452 make_images 222 8.7 1.969 2.302 17.228 18.414 make_images_data 222 9.7 0.003 0.004 9.976 11.031 hybrid_alltoall_any 227 10.6 0.620 2.868 9.577 10.918 dbcsr_mm_accdrv_process 3754 10.4 0.239 0.409 8.034 9.235 dbcsr_mm_accdrv_process_sort 3754 11.4 7.665 8.826 7.665 8.826 mp_sum_l 807 5.4 4.809 7.603 4.809 7.603 multiply_cannon_sync_h2d 888 9.7 6.075 7.597 6.075 7.597 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.634 7.301 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.450 7.193 mp_irecv_dv 2335 11.1 2.434 7.134 2.434 7.134 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.572 5.810 arnoldi_extremal 4 6.8 0.000 0.000 5.197 5.218 arnoldi_normal_ev 4 7.8 0.001 0.005 5.197 5.218 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.920 5.105 build_subspace 16 8.4 0.014 0.021 4.878 4.883 calculate_norms 1584 9.8 4.267 4.602 4.267 4.602 mp_allgather_i34 111 8.7 1.356 3.862 1.356 3.862 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.461 3.800 ls_scf_post 1 4.0 0.000 0.001 3.577 3.592 dbcsr_matrix_vector_mult_local 304 10.0 3.016 3.589 3.018 3.591 ls_scf_store_result 1 5.0 0.000 0.000 3.319 3.402 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.771 2.879 dbcsr_sort_data 325 11.1 1.912 2.151 1.912 2.151 make_images_pack 222 9.7 1.813 2.129 1.816 2.131 make_images_sizes 222 9.7 0.000 0.000 0.952 2.069 mp_alltoall_i44 222 10.7 0.952 2.068 0.952 2.068 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.902 1.904 rebuild_ks_matrix 3 7.3 0.000 0.000 1.883 1.885 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.883 1.885 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.880 dbcsr_data_release 9322 10.9 1.315 1.874 1.315 1.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.614000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2201.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 3.318047E+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 266696. MP_Allreduce 3058 13371. 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 0.062 0.070 97.213 97.216 qs_energies 1 2.0 0.005 0.043 96.477 96.552 ls_scf 1 3.0 0.002 0.012 94.818 94.854 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.518 78.820 ls_scf_main 1 4.0 0.000 0.002 58.696 58.702 multiply_cannon 111 7.7 0.063 0.139 51.659 56.127 density_matrix_trs4 2 5.0 0.003 0.016 52.641 52.735 multiply_cannon_loop 111 8.7 0.115 0.127 46.615 49.272 ls_scf_init_scf 1 4.0 0.000 0.003 32.857 32.881 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.465 31.539 mp_waitall_1 6369 11.0 22.833 29.259 22.833 29.259 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.979 28.994 multiply_cannon_multrec 1332 9.7 14.237 17.448 22.066 24.950 make_m2s 222 7.7 0.007 0.008 21.204 22.642 make_images 222 8.7 3.133 3.594 21.154 22.594 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.186 16.941 make_images_data 222 9.7 0.004 0.004 11.873 13.453 hybrid_alltoall_any 227 10.6 0.796 3.766 11.254 12.993 dbcsr_mm_accdrv_process 3641 10.4 0.218 0.398 7.471 9.018 dbcsr_mm_accdrv_process_sort 3641 11.4 7.099 8.597 7.099 8.597 mp_sum_l 807 5.4 4.063 7.880 4.063 7.880 multiply_cannon_sync_h2d 1332 9.7 5.530 6.318 5.530 6.318 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.102 6.275 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.075 5.900 mp_irecv_dv 3229 10.9 2.052 5.845 2.052 5.845 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.604 5.355 arnoldi_extremal 4 6.8 0.000 0.000 5.184 5.199 arnoldi_normal_ev 4 7.8 0.001 0.004 5.184 5.199 build_subspace 16 8.4 0.014 0.021 4.848 4.854 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.518 4.669 mp_allgather_i34 111 8.7 2.161 4.546 2.161 4.546 calculate_norms 2376 9.8 4.193 4.505 4.193 4.505 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.568 3.872 dbcsr_matrix_vector_mult_local 304 10.0 3.183 3.678 3.185 3.680 dbcsr_sort_data 658 11.4 3.079 3.366 3.079 3.366 ls_scf_post 1 4.0 0.005 0.039 3.264 3.303 dbcsr_special_finalize 555 9.7 0.006 0.007 2.818 3.202 dbcsr_merge_single_wm 555 10.7 0.537 0.662 2.810 3.193 ls_scf_store_result 1 5.0 0.000 0.000 2.997 3.063 ls_scf_dm_to_ks 2 5.0 0.000 0.010 2.907 2.961 dbcsr_data_release 10477 10.7 1.580 2.370 1.580 2.370 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.049 2.074 rebuild_ks_matrix 3 7.3 0.000 0.000 2.026 2.052 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.080 2.026 2.052 dbcsr_finalize 304 7.8 0.049 0.062 1.804 1.980 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.216000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2739.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 4.624093E+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 265558. MP_Allreduce 3049 15663. 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 0.044 0.059 99.241 99.243 qs_energies 1 2.0 0.000 0.000 98.457 98.463 ls_scf 1 3.0 0.000 0.000 96.533 96.539 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.140 78.375 ls_scf_main 1 4.0 0.000 0.000 62.141 62.142 multiply_cannon 111 7.7 0.084 0.167 55.256 60.016 density_matrix_trs4 2 5.0 0.002 0.003 55.125 55.188 multiply_cannon_loop 111 8.7 0.070 0.083 50.754 52.891 mp_waitall_1 5436 11.0 26.767 31.316 26.767 31.316 ls_scf_init_scf 1 4.0 0.000 0.000 30.660 30.666 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.477 29.509 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.285 27.298 multiply_cannon_multrec 444 9.7 14.021 16.452 21.036 22.587 make_m2s 222 7.7 0.005 0.005 18.152 20.609 make_images 222 8.7 3.720 4.425 18.090 20.550 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.190 16.760 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.149 14.923 make_images_data 222 9.7 0.003 0.004 10.229 12.748 hybrid_alltoall_any 227 10.6 0.788 3.757 9.914 12.649 dbcsr_mm_accdrv_process 3003 10.4 0.186 0.342 6.717 7.824 multiply_cannon_sync_h2d 444 9.7 6.545 7.776 6.545 7.776 dbcsr_mm_accdrv_process_sort 3003 11.4 6.403 7.476 6.403 7.476 mp_allgather_i34 111 8.7 2.727 7.060 2.727 7.060 arnoldi_extremal 4 6.8 0.000 0.000 5.956 5.968 arnoldi_normal_ev 4 7.8 0.001 0.004 5.955 5.968 build_subspace 16 8.4 0.015 0.020 5.556 5.566 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.672 4.812 mp_sum_l 807 5.4 2.772 4.464 2.772 4.464 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.272 4.427 dbcsr_matrix_vector_mult_local 304 10.0 3.690 4.164 3.692 4.166 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.644 3.952 mp_irecv_dv 1241 11.2 1.627 3.916 1.627 3.916 make_images_sizes 222 9.7 0.000 0.000 1.274 3.838 mp_alltoall_i44 222 10.7 1.273 3.837 1.273 3.837 ls_scf_post 1 4.0 0.000 0.000 3.732 3.738 calculate_norms 792 9.8 3.542 3.682 3.542 3.682 ls_scf_store_result 1 5.0 0.000 0.000 3.512 3.557 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.384 3.503 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.888 3.356 dbcsr_finalize 304 7.8 0.062 0.078 2.203 2.327 dbcsr_merge_all 275 8.9 0.472 0.529 2.049 2.162 dbcsr_data_release 10123 10.8 1.340 2.063 1.340 2.063 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.243000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfa21c5323b1e001456cb941235f5fd980a7c8df_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 8.779985E+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 284111. MP_Allreduce 3043 21950. 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 0.079 0.102 108.524 108.525 qs_energies 1 2.0 0.000 0.000 107.091 107.106 ls_scf 1 3.0 0.000 0.000 104.212 104.226 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.789 77.943 ls_scf_main 1 4.0 0.000 0.000 66.346 66.346 density_matrix_trs4 2 5.0 0.002 0.003 57.456 57.516 multiply_cannon 111 7.7 0.133 0.228 49.899 52.223 multiply_cannon_loop 111 8.7 0.067 0.070 46.609 47.693 ls_scf_init_scf 1 4.0 0.000 0.000 34.199 34.199 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.846 32.863 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.006 30.017 mp_waitall_1 4527 11.1 22.266 25.582 22.266 25.582 make_m2s 222 7.7 0.005 0.005 23.857 24.676 make_images 222 8.7 4.582 4.990 23.751 24.568 multiply_cannon_multrec 444 9.7 17.916 18.708 22.526 23.091 hybrid_alltoall_any 227 10.6 1.658 3.621 12.928 15.670 make_images_data 222 9.7 0.003 0.003 13.064 15.347 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.534 11.571 multiply_cannon_sync_h2d 444 9.7 8.836 8.894 8.836 8.894 arnoldi_extremal 4 6.8 0.000 0.000 7.810 7.825 arnoldi_normal_ev 4 7.8 0.002 0.008 7.810 7.825 build_subspace 16 8.4 0.025 0.037 7.258 7.271 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.739 5.909 dbcsr_matrix_vector_mult_local 304 10.0 5.029 5.335 5.031 5.338 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.064 5.310 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.829 4.935 dbcsr_mm_accdrv_process 1814 10.4 0.265 0.359 4.439 4.614 dbcsr_mm_accdrv_process_sort 1814 11.4 4.117 4.255 4.117 4.255 ls_scf_post 1 4.0 0.000 0.000 3.668 3.681 make_images_sizes 222 9.7 0.000 0.000 1.454 3.672 mp_alltoall_i44 222 10.7 1.454 3.672 1.454 3.672 ls_scf_store_result 1 5.0 0.000 0.000 3.416 3.430 calculate_norms 792 9.8 3.251 3.290 3.251 3.290 dbcsr_finalize 304 7.8 0.082 0.089 3.086 3.141 dbcsr_merge_all 275 8.9 0.893 0.916 2.872 2.919 dbcsr_complete_redistribute 5 7.6 1.424 1.460 2.778 2.905 dbcsr_data_release 12724 10.6 2.349 2.871 2.349 2.871 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.849 2.849 mp_allgather_i34 111 8.7 0.929 2.807 0.929 2.807 mp_sum_l 807 5.4 1.701 2.561 1.701 2.561 matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.549 dbcsr_sort_data 325 11.1 2.442 2.523 2.442 2.523 dbcsr_new_transposed 4 7.5 0.253 0.273 2.355 2.373 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.237 2.240 dbcsr_frobenius_norm 74 6.6 2.055 2.134 2.191 2.221 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.208 dbcsr_add_anytype 103 7.2 0.859 0.894 2.133 2.208 mp_alltoall_d11v 48 9.2 2.151 2.207 2.151 2.207 rebuild_ks_matrix 3 7.3 0.000 0.000 2.171 2.174 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.171 2.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.525000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6839.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: dfa21c5323b1e001456cb941235f5fd980a7c8df Summary: empty Status: OK