=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: cd939261d1ab248def8312b6758d454238b76a3d ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, 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. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/01 job id: 49437945 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/02 job id: 49437946 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/03 job id: 49437948 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/04 job id: 49437950 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/05 job id: 49437953 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/06 job id: 49437957 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/07 job id: 49437959 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/08 job id: 49437960 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/09 job id: 49437961 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/10 job id: 49437962 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/11 job id: 49437963 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/12 job id: 49437964 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/13 job id: 49437965 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/14 job id: 49437966 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/15 job id: 49437969 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/16 job id: 49437970 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/17 job id: 49437974 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/18 job id: 49437977 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/19 job id: 49437979 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/20 job id: 49437980 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/21 job id: 49437981 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/22 job id: 49437983 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/23 job id: 49437984 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/24 job id: 49437986 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/25 job id: 49437989 --- 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/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/26 job id: 49437991 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/27 job id: 49437993 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 133.228 133.229 farming_run 1 2.0 132.729 132.731 133.199 133.202 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.490096E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.024 114.535 114.536 qs_energies 1 2.0 0.000 0.000 114.330 114.333 mp2_main 1 3.0 0.000 0.000 112.139 112.143 mp2_gpw_main 1 4.0 0.027 0.033 111.092 111.095 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.055 92.334 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.707 54.986 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.103 46.070 get_2c_integrals 1 6.0 0.008 0.009 36.672 37.174 integrate_v_rspace 273 8.0 0.436 0.452 24.682 29.487 pw_transfer 6555 10.6 0.381 0.396 26.778 27.250 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 25.437 25.937 grid_integrate_task_list 273 9.0 20.584 25.865 20.584 25.865 fft_wrap_pw1pw2_100 2178 12.4 1.113 1.276 23.012 23.513 rpa_ri_compute_en 1 5.0 0.020 0.033 18.920 19.174 compute_2c_integrals 1 7.0 0.002 0.003 18.873 18.875 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.519 18.582 mp2_eri_2c_integrate_gpw 1 9.0 2.395 2.429 18.515 18.578 cp_fm_cholesky_decompose 12 8.2 17.762 18.251 17.762 18.251 cholesky_decomp 1 7.0 0.000 0.000 16.638 17.128 fft3d_s 5443 13.4 16.086 16.448 16.108 16.470 ao_to_mo_and_store_B_mult_1 272 7.0 10.772 15.338 10.772 15.338 calculate_wavefunction 272 8.0 5.405 5.550 12.337 12.954 rpa_num_int 1 6.0 0.001 0.023 10.709 10.718 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.676 10.699 calc_mat_Q 8 8.0 0.000 0.000 9.502 9.601 contract_S_to_Q 8 9.0 0.000 0.000 8.926 9.034 parallel_gemm_fm 14 9.1 0.000 0.000 8.509 8.658 parallel_gemm_fm_cosma 14 10.1 8.509 8.657 8.509 8.657 calc_potential_gpw 544 9.5 0.005 0.005 8.204 8.644 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.030 8.239 potential_pw2rs 545 10.0 0.107 0.108 7.467 8.161 create_integ_mat 1 6.0 0.014 0.027 7.829 7.838 collocate_single_gaussian 272 10.0 0.040 0.042 7.290 7.552 array2fm 1 7.0 0.000 0.000 6.645 7.247 pw_scatter_s 2720 13.7 4.360 4.622 4.360 4.622 pw_gather_s 2722 13.2 3.482 3.854 3.482 3.854 array2fm_buffer_send 1 8.0 2.971 3.160 2.971 3.160 pw_poisson_solve 545 10.5 1.115 1.168 2.158 2.291 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.092778, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.037 420.125 420.125 farming_run 1 2.0 419.384 419.388 420.087 420.089 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.238409E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 6884284. 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 0.012 0.044 216.506 216.507 qs_energies 1 2.0 0.000 0.000 216.283 216.289 scf_env_do_scf 1 3.0 0.000 0.000 114.590 114.590 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.674 113.682 rebuild_ks_matrix 4 6.0 0.000 0.000 113.673 113.681 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 113.673 113.681 hfx_ks_matrix 4 8.0 0.001 0.001 113.326 113.331 integrate_four_center 4 9.0 0.152 0.482 113.326 113.330 integrate_four_center_main 4 10.0 0.103 0.553 101.976 104.621 integrate_four_center_bin 263 11.0 101.874 104.562 101.874 104.562 mp2_main 1 3.0 0.000 0.000 101.404 101.411 mp2_gpw_main 1 4.0 0.047 0.070 100.526 100.536 init_scf_loop 1 4.0 0.000 0.000 96.816 96.816 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 73.854 74.886 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.754 54.785 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.161 41.522 46.345 integrate_v_rspace 95 8.0 0.396 0.557 27.987 32.656 pw_transfer 2240 10.6 0.145 0.166 29.497 29.883 fft_wrap_pw1pw2 1868 11.4 0.017 0.021 28.508 28.873 mp2_ri_gpw_compute_en 1 5.0 0.055 0.064 26.511 28.556 grid_integrate_task_list 95 9.0 23.408 28.233 23.408 28.233 ao_to_mo_and_store_B_mult_1 91 7.0 10.560 28.053 10.560 28.053 fft_wrap_pw1pw2_100 730 12.4 1.282 1.438 26.269 26.583 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.886 24.832 24.841 get_2c_integrals 1 6.0 0.000 0.000 20.005 20.036 compute_2c_integrals 1 7.0 0.002 0.003 18.984 18.989 fft3d_s 1823 13.4 18.480 18.942 18.494 18.956 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.630 18.862 mp2_eri_2c_integrate_gpw 1 9.0 1.741 1.853 18.629 18.861 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.772 17.772 calculate_wavefunction 91 8.0 2.017 2.047 9.626 9.825 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.584 8.739 9.193 potential_pw2rs 186 10.0 0.033 0.035 8.419 8.977 local_gemm 172 8.0 8.182 8.619 8.182 8.619 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.145 8.511 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.522 7.871 8.282 calc_potential_gpw 182 9.5 0.002 0.002 7.897 8.092 collocate_single_gaussian 91 10.0 0.017 0.023 7.756 7.979 integrate_four_center_load 4 10.0 0.000 0.000 6.764 6.768 hfx_load_balance 1 11.0 0.000 0.000 6.764 6.768 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.412 6.339 6.412 mp_sendrecv_dm3 2068 8.0 5.904 6.316 5.904 6.316 mp_sync 37 10.5 3.327 5.804 3.327 5.804 pw_gather_s 912 13.2 4.484 5.010 4.484 5.010 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.529007, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 452.218880E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. 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 0.008 0.032 54.050 54.055 qs_mol_dyn_low 1 2.0 0.003 0.003 53.810 53.819 qs_forces 11 3.9 0.002 0.003 53.649 53.650 qs_energies 11 4.9 0.002 0.003 52.139 52.159 scf_env_do_scf 11 5.9 0.000 0.001 45.848 45.848 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.735 43.736 dbcsr_multiply_generic 2286 12.5 0.094 0.098 33.611 34.152 qs_scf_new_mos 108 7.5 0.000 0.001 33.627 33.926 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.626 33.926 ot_scf_mini 108 9.5 0.002 0.002 31.981 32.175 multiply_cannon 2286 13.5 0.181 0.188 26.491 28.416 multiply_cannon_loop 2286 14.5 1.775 1.863 25.797 27.723 velocity_verlet 10 3.0 0.001 0.002 26.813 26.815 ot_mini 108 10.5 0.001 0.001 19.301 19.548 qs_ot_get_derivative 108 11.5 0.001 0.001 16.312 16.514 mp_waitall_1 245248 16.5 8.574 14.580 8.574 14.580 multiply_cannon_metrocomm3 54864 15.5 0.074 0.079 6.136 12.924 multiply_cannon_multrec 54864 15.5 3.720 5.637 7.809 11.187 qs_ot_get_p 119 10.4 0.001 0.001 7.999 8.280 rebuild_ks_matrix 119 8.3 0.000 0.000 7.941 8.089 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.941 8.089 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.995 7.139 mp_sum_l 7287 12.8 5.056 6.362 5.056 6.362 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.895 6.329 multiply_cannon_sync_h2d 54864 15.5 5.187 6.257 5.187 6.257 dbcsr_mm_accdrv_process 76910 16.1 1.743 2.750 4.004 5.688 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.250 5.282 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.921 5.042 init_scf_run 11 5.9 0.000 0.001 5.002 5.002 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.001 5.002 sum_up_and_integrate 119 10.3 0.001 0.002 4.514 4.522 integrate_v_rspace 119 11.3 0.002 0.002 4.503 4.512 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.470 4.470 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.261 4.261 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.150 4.254 calculate_rho_elec 119 8.7 0.011 0.016 4.150 4.254 cp_fm_redistribute_end 50 14.0 2.175 4.236 2.183 4.239 cp_fm_diag_elpa_base 50 14.0 2.050 4.122 2.054 4.131 multiply_cannon_metrocomm1 54864 15.5 0.057 0.062 1.728 3.322 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.944 3.162 apply_single 119 13.6 0.000 0.000 2.944 3.162 calculate_dm_sparse 119 9.5 0.000 0.000 2.994 3.150 jit_kernel_multiply 13 15.8 2.200 2.853 2.200 2.853 ot_diis_step 108 11.5 0.006 0.006 2.750 2.751 acc_transpose_blocks 54864 15.5 0.223 0.245 2.218 2.748 calculate_first_density_matrix 1 7.0 0.000 0.001 2.741 2.747 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.432 2.500 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.443 2.444 density_rs2pw 119 9.7 0.004 0.004 2.192 2.311 wfi_extrapolate 11 7.9 0.001 0.001 2.188 2.188 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.101 2.179 grid_integrate_task_list 119 12.3 2.012 2.135 2.012 2.135 init_scf_loop 11 6.9 0.000 0.000 2.096 2.096 mp_sum_d 4135 12.0 1.306 1.920 1.306 1.920 potential_pw2rs 119 12.3 0.004 0.004 1.879 1.893 pw_transfer 1439 11.6 0.051 0.055 1.729 1.798 make_m2s 4572 13.5 0.053 0.056 1.743 1.787 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.654 1.723 make_images 4572 14.5 0.134 0.139 1.661 1.704 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.518 1.548 mp_alltoall_d11v 2130 13.8 1.320 1.510 1.320 1.510 transfer_rs2pw 487 10.6 0.005 0.006 1.375 1.471 mp_waitany 12084 13.8 1.243 1.459 1.243 1.459 fft3d_ps 1201 14.6 0.369 0.473 1.368 1.437 grid_collocate_task_list 119 9.7 1.347 1.404 1.347 1.404 acc_transpose_blocks_sync 164592 16.5 1.155 1.383 1.155 1.383 transfer_pw2rs 487 13.2 0.006 0.007 1.358 1.373 fft_wrap_pw1pw2_140 487 13.2 0.141 0.157 1.277 1.349 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.055000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1031941. 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 0.008 0.027 38.912 38.914 qs_mol_dyn_low 1 2.0 0.003 0.003 38.717 38.727 qs_forces 11 3.9 0.002 0.003 38.489 38.490 qs_energies 11 4.9 0.002 0.002 36.819 36.824 scf_env_do_scf 11 5.9 0.000 0.001 31.619 31.619 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.202 29.202 dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.095 22.454 qs_scf_new_mos 108 7.5 0.001 0.001 20.569 20.795 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.568 20.795 ot_scf_mini 108 9.5 0.002 0.003 19.655 19.815 velocity_verlet 10 3.0 0.001 0.002 18.521 18.525 multiply_cannon 2286 13.5 0.211 0.221 16.944 18.418 multiply_cannon_loop 2286 14.5 1.183 1.242 15.755 17.114 ot_mini 108 10.5 0.001 0.001 12.124 12.350 mp_waitall_1 200699 16.5 5.601 10.665 5.601 10.665 qs_ot_get_derivative 108 11.5 0.001 0.001 9.764 9.927 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.070 9.410 multiply_cannon_multrec 27432 15.5 1.832 4.107 6.143 8.977 rebuild_ks_matrix 119 8.3 0.000 0.000 6.764 6.897 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.764 6.897 dbcsr_mm_accdrv_process 47894 16.0 3.418 5.683 4.233 6.303 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.951 6.071 qs_ot_get_p 119 10.4 0.001 0.001 4.609 4.825 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.764 4.566 init_scf_run 11 5.9 0.000 0.001 3.997 3.997 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.996 3.997 mp_sum_l 7287 12.8 1.961 3.841 1.961 3.841 sum_up_and_integrate 119 10.3 0.001 0.001 3.701 3.708 integrate_v_rspace 119 11.3 0.002 0.003 3.686 3.693 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.622 3.649 calculate_rho_elec 119 8.7 0.021 0.024 3.621 3.648 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.954 3.599 apply_single 119 13.6 0.000 0.000 2.954 3.598 make_m2s 4572 13.5 0.052 0.054 2.732 3.067 make_images 4572 14.5 0.206 0.245 2.643 2.981 qs_ot_p2m_diag 50 11.0 0.008 0.014 2.956 2.975 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.563 2.563 calculate_first_density_matrix 1 7.0 0.000 0.000 2.481 2.483 init_scf_loop 11 6.9 0.000 0.000 2.398 2.398 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.311 2.397 ot_diis_step 108 11.5 0.011 0.011 2.312 2.312 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.243 2.243 multiply_cannon_sync_h2d 27432 15.5 1.700 2.226 1.700 2.226 cp_fm_redistribute_end 50 14.0 1.137 2.219 1.140 2.221 cp_fm_diag_elpa_base 50 14.0 1.049 2.130 1.077 2.169 calculate_dm_sparse 119 9.5 0.000 0.001 2.059 2.136 jit_kernel_multiply 11 16.4 0.756 2.116 0.756 2.116 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.060 2.062 density_rs2pw 119 9.7 0.004 0.004 1.920 2.014 acc_transpose_blocks 27432 15.5 0.114 0.120 1.614 1.974 grid_integrate_task_list 119 12.3 1.838 1.936 1.838 1.936 pw_transfer 1439 11.6 0.065 0.069 1.836 1.869 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.817 1.859 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.745 1.779 make_images_data 4572 15.5 0.047 0.053 1.243 1.620 prepare_preconditioner 11 7.9 0.000 0.000 1.521 1.547 make_preconditioner 11 8.9 0.000 0.000 1.521 1.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.420 1.478 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.102 1.463 wfi_extrapolate 11 7.9 0.001 0.001 1.458 1.458 potential_pw2rs 119 12.3 0.006 0.006 1.447 1.454 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.384 1.416 fft3d_ps 1201 14.6 0.517 0.572 1.381 1.408 grid_collocate_task_list 119 9.7 1.286 1.380 1.286 1.380 mp_alltoall_d11v 2130 13.8 1.206 1.308 1.206 1.308 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.261 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.203 1.252 transfer_rs2pw 487 10.6 0.005 0.005 1.092 1.156 mp_sum_d 4135 12.0 0.535 1.019 0.535 1.019 mp_allgather_i34 2286 14.5 0.586 0.993 0.586 0.993 acc_transpose_blocks_sync 82296 16.5 0.812 0.941 0.812 0.941 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.928 0.928 transfer_pw2rs 487 13.2 0.005 0.006 0.911 0.920 acc_transpose_blocks_kernels 27432 16.5 0.188 0.276 0.663 0.894 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.869 0.883 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.914000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.000000, yerr=1.705606 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 521.297920E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 32.172 32.172 qs_mol_dyn_low 1 2.0 0.003 0.004 31.897 31.906 qs_forces 11 3.9 0.002 0.003 31.840 31.841 qs_energies 11 4.9 0.003 0.015 30.289 30.296 scf_env_do_scf 11 5.9 0.000 0.001 25.602 25.602 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.170 23.171 dbcsr_multiply_generic 2286 12.5 0.097 0.099 16.941 17.011 qs_scf_new_mos 108 7.5 0.001 0.001 15.486 15.497 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.485 15.497 velocity_verlet 10 3.0 0.001 0.002 15.174 15.175 ot_scf_mini 108 9.5 0.002 0.002 14.719 14.731 multiply_cannon 2286 13.5 0.193 0.197 13.675 14.364 multiply_cannon_loop 2286 14.5 0.863 0.902 12.897 13.610 ot_mini 108 10.5 0.001 0.001 9.096 9.111 qs_ot_get_derivative 108 11.5 0.001 0.001 7.602 7.615 multiply_cannon_multrec 18288 15.5 1.875 2.832 6.953 7.205 rebuild_ks_matrix 119 8.3 0.000 0.000 5.978 5.989 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.978 5.988 dbcsr_mm_accdrv_process 38222 16.0 4.906 5.768 4.986 5.833 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.259 5.268 mp_waitall_1 158411 16.6 2.639 3.749 2.639 3.749 sum_up_and_integrate 119 10.3 0.001 0.001 3.551 3.557 integrate_v_rspace 119 11.3 0.002 0.003 3.539 3.546 init_scf_run 11 5.9 0.000 0.001 3.450 3.450 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.450 3.450 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.875 3.441 qs_ot_get_p 119 10.4 0.001 0.001 3.368 3.384 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.270 3.277 calculate_rho_elec 119 8.7 0.031 0.031 3.270 3.276 init_scf_loop 11 6.9 0.000 0.002 2.416 2.417 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.445 2.404 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.973 2.345 apply_single 119 13.6 0.000 0.000 1.973 2.345 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.261 2.267 calculate_first_density_matrix 1 7.0 0.001 0.005 2.213 2.214 make_m2s 4572 13.5 0.044 0.045 1.831 1.987 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.961 1.962 density_rs2pw 119 9.7 0.004 0.004 1.827 1.910 grid_integrate_task_list 119 12.3 1.800 1.908 1.800 1.908 make_images 4572 14.5 0.193 0.206 1.746 1.900 calculate_dm_sparse 119 9.5 0.000 0.001 1.854 1.865 pw_transfer 1439 11.6 0.065 0.068 1.823 1.834 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.741 1.749 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.730 1.744 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.706 1.717 cp_fm_diag_elpa_base 50 14.0 1.682 1.695 1.704 1.716 acc_transpose_blocks 18288 15.5 0.080 0.083 1.649 1.699 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.660 1.662 prepare_preconditioner 11 7.9 0.000 0.000 1.658 1.661 make_preconditioner 11 8.9 0.000 0.001 1.658 1.661 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.520 1.600 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.508 1.514 ot_diis_step 108 11.5 0.011 0.011 1.475 1.475 mp_sum_l 7287 12.8 1.042 1.467 1.042 1.467 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.398 1.411 potential_pw2rs 119 12.3 0.007 0.009 1.349 1.353 fft3d_ps 1201 14.6 0.527 0.544 1.299 1.310 grid_collocate_task_list 119 9.7 1.234 1.310 1.234 1.310 multiply_cannon_sync_h2d 18288 15.5 1.028 1.193 1.028 1.193 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.185 1.191 wfi_extrapolate 11 7.9 0.001 0.001 1.185 1.185 transfer_rs2pw 487 10.6 0.005 0.005 1.016 1.125 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.981 0.983 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.960 0.976 make_images_data 4572 15.5 0.047 0.051 0.776 0.958 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.666 0.884 transfer_pw2rs 487 13.2 0.004 0.004 0.825 0.828 mp_alltoall_d11v 2130 13.8 0.677 0.817 0.677 0.817 acc_transpose_blocks_sync 54864 16.5 0.758 0.808 0.758 0.808 acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.792 0.803 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.790 0.792 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.675 0.731 cp_fm_cholesky_invert 11 10.9 0.706 0.710 0.706 0.710 mp_alltoall_z22v 1201 16.6 0.622 0.689 0.622 0.689 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.172000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 556.556288E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.026 36.931 36.933 qs_mol_dyn_low 1 2.0 0.003 0.003 36.722 36.732 qs_forces 11 3.9 0.002 0.002 36.598 36.600 qs_energies 11 4.9 0.002 0.002 34.873 34.878 scf_env_do_scf 11 5.9 0.000 0.001 29.795 29.796 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.281 26.282 dbcsr_multiply_generic 2286 12.5 0.100 0.104 20.083 20.210 velocity_verlet 10 3.0 0.002 0.002 18.634 18.639 qs_scf_new_mos 108 7.5 0.001 0.001 18.182 18.239 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.181 18.238 ot_scf_mini 108 9.5 0.002 0.003 17.139 17.193 multiply_cannon 2286 13.5 0.227 0.234 16.350 16.638 multiply_cannon_loop 2286 14.5 1.554 1.618 15.387 15.748 ot_mini 108 10.5 0.001 0.001 10.517 10.579 multiply_cannon_multrec 27432 15.5 2.449 3.088 9.051 9.329 qs_ot_get_derivative 108 11.5 0.001 0.001 8.633 8.688 dbcsr_mm_accdrv_process 47916 15.9 6.043 7.751 6.501 7.813 rebuild_ks_matrix 119 8.3 0.000 0.000 6.406 6.455 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.405 6.455 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.665 5.710 qs_ot_get_p 119 10.4 0.001 0.001 3.762 3.843 init_scf_run 11 5.9 0.000 0.001 3.748 3.748 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.748 3.748 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.160 3.550 sum_up_and_integrate 119 10.3 0.001 0.001 3.530 3.538 integrate_v_rspace 119 11.3 0.002 0.003 3.518 3.527 init_scf_loop 11 6.9 0.000 0.000 3.494 3.495 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.370 3.410 calculate_rho_elec 119 8.7 0.040 0.046 3.369 3.409 prepare_preconditioner 11 7.9 0.000 0.000 2.613 2.619 make_preconditioner 11 8.9 0.000 0.000 2.613 2.619 acc_transpose_blocks 27432 15.5 0.120 0.123 2.441 2.569 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.216 2.538 mp_waitall_1 137007 16.6 1.918 2.491 1.918 2.491 make_m2s 4572 13.5 0.054 0.056 2.291 2.405 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.373 2.400 calculate_first_density_matrix 1 7.0 0.000 0.000 2.343 2.345 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.326 2.334 make_images 4572 14.5 0.274 0.336 2.183 2.295 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.116 2.240 apply_single 119 13.6 0.000 0.000 2.116 2.240 calculate_dm_sparse 119 9.5 0.000 0.000 2.173 2.232 pw_transfer 1439 11.6 0.064 0.069 1.946 1.980 density_rs2pw 119 9.7 0.004 0.004 1.829 1.964 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.917 1.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.912 1.913 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.854 1.892 grid_integrate_task_list 119 12.3 1.820 1.891 1.820 1.891 ot_diis_step 108 11.5 0.012 0.013 1.841 1.842 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.690 1.703 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.652 1.661 cp_fm_diag_elpa_base 50 14.0 1.618 1.635 1.650 1.659 acc_transpose_blocks_sync 82296 16.5 1.471 1.599 1.471 1.599 fft_wrap_pw1pw2_140 487 13.2 0.245 0.261 1.507 1.546 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.865 1.485 fft3d_ps 1201 14.6 0.553 0.605 1.374 1.398 wfi_extrapolate 11 7.9 0.001 0.001 1.352 1.352 potential_pw2rs 119 12.3 0.009 0.009 1.332 1.336 grid_collocate_task_list 119 9.7 1.250 1.329 1.250 1.329 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.304 1.318 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.270 mp_sum_l 7287 12.8 1.011 1.263 1.011 1.263 cp_fm_upper_to_full 72 14.2 0.820 1.165 0.820 1.165 dbcsr_complete_redistribute 329 12.2 0.145 0.199 0.832 1.108 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.069 1.070 transfer_rs2pw 487 10.6 0.004 0.005 0.923 1.065 jit_kernel_multiply 6 16.1 0.392 1.022 0.392 1.022 make_images_data 4572 15.5 0.047 0.051 0.839 0.963 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.729 0.893 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.618 0.889 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.830 0.834 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.822 0.833 mp_alltoall_d11v 2130 13.8 0.755 0.829 0.755 0.829 cp_fm_cholesky_invert 11 10.9 0.793 0.798 0.793 0.798 transfer_pw2rs 487 13.2 0.004 0.004 0.764 0.766 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.933000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.272727, yerr=2.631657 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 624.115712E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.056 28.710 28.712 qs_mol_dyn_low 1 2.0 0.003 0.003 28.494 28.504 qs_forces 11 3.9 0.002 0.002 28.435 28.435 qs_energies 11 4.9 0.002 0.002 26.735 26.738 scf_env_do_scf 11 5.9 0.000 0.001 22.071 22.071 scf_env_do_scf_inner_loop 108 6.5 0.008 0.020 19.548 19.549 velocity_verlet 10 3.0 0.007 0.009 14.809 14.812 dbcsr_multiply_generic 2286 12.5 0.093 0.098 13.102 13.185 qs_scf_new_mos 108 7.5 0.001 0.001 11.930 11.962 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.930 11.961 ot_scf_mini 108 9.5 0.002 0.002 11.212 11.242 multiply_cannon 2286 13.5 0.224 0.232 10.422 10.941 multiply_cannon_loop 2286 14.5 0.641 0.663 9.500 9.677 ot_mini 108 10.5 0.001 0.001 6.419 6.455 multiply_cannon_multrec 9144 15.5 1.661 1.894 5.912 6.198 rebuild_ks_matrix 119 8.3 0.000 0.000 5.763 5.789 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.762 5.789 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.127 5.151 qs_ot_get_derivative 108 11.5 0.001 0.001 5.118 5.149 dbcsr_mm_accdrv_process 12550 15.8 3.400 4.153 4.144 4.226 sum_up_and_integrate 119 10.3 0.001 0.001 3.440 3.444 integrate_v_rspace 119 11.3 0.003 0.003 3.430 3.434 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.330 3.342 calculate_rho_elec 119 8.7 0.060 0.061 3.330 3.341 init_scf_run 11 5.9 0.000 0.001 3.225 3.225 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.225 3.225 qs_ot_get_p 119 10.4 0.001 0.001 2.900 2.929 init_scf_loop 11 6.9 0.000 0.000 2.501 2.502 calculate_first_density_matrix 1 7.0 0.000 0.000 2.068 2.069 pw_transfer 1439 11.6 0.065 0.068 1.986 1.998 make_m2s 4572 13.5 0.034 0.034 1.841 1.992 mp_waitall_1 115863 16.7 1.441 1.966 1.441 1.966 grid_integrate_task_list 119 12.3 1.870 1.945 1.870 1.945 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.893 1.907 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.901 1.903 make_images 4572 14.5 0.270 0.301 1.752 1.901 density_rs2pw 119 9.7 0.003 0.004 1.721 1.787 calculate_dm_sparse 119 9.5 0.000 0.000 1.758 1.777 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.751 1.776 prepare_preconditioner 11 7.9 0.000 0.000 1.763 1.767 make_preconditioner 11 8.9 0.000 0.000 1.763 1.767 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.652 1.680 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.653 1.654 fft_wrap_pw1pw2_140 487 13.2 0.322 0.332 1.548 1.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.536 1.537 acc_transpose_blocks 9144 15.5 0.041 0.043 1.426 1.457 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.370 1.379 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.360 1.371 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.358 1.366 cp_fm_diag_elpa_base 50 14.0 1.331 1.346 1.356 1.364 grid_collocate_task_list 119 9.7 1.296 1.353 1.296 1.353 fft3d_ps 1201 14.6 0.557 0.569 1.307 1.316 ot_diis_step 108 11.5 0.013 0.013 1.287 1.287 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.223 1.256 apply_single 119 13.6 0.000 0.000 1.223 1.256 potential_pw2rs 119 12.3 0.010 0.011 1.247 1.250 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.224 1.224 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.137 1.142 wfi_extrapolate 11 7.9 0.001 0.001 1.105 1.105 jit_kernel_multiply 6 15.5 0.705 1.029 0.705 1.029 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.782 0.999 make_images_data 4572 15.5 0.042 0.046 0.791 0.957 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.921 cp_fm_cholesky_invert 11 10.9 0.871 0.874 0.871 0.874 transfer_rs2pw 487 10.6 0.004 0.004 0.792 0.857 mp_alltoall_d11v 2130 13.8 0.787 0.851 0.787 0.851 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.831 0.838 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.758 0.761 acc_transpose_blocks_sync 27432 16.5 0.719 0.748 0.719 0.748 qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.671 0.720 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.357 0.687 transfer_pw2rs 487 13.2 0.003 0.004 0.671 0.673 mp_allgather_i34 2286 14.5 0.239 0.665 0.239 0.665 mp_alltoall_z22v 1201 16.6 0.623 0.657 0.623 0.657 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.650 0.656 mp_sum_l 7287 12.8 0.410 0.596 0.410 0.596 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.712000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=591.000000, yerr=7.651500 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 790.437888E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 42.947 42.948 qs_mol_dyn_low 1 2.0 0.003 0.003 42.749 42.756 qs_forces 11 3.9 0.002 0.003 42.685 42.687 qs_energies 11 4.9 0.002 0.002 40.703 40.707 scf_env_do_scf 11 5.9 0.001 0.001 35.045 35.045 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.121 27.123 velocity_verlet 10 3.0 0.002 0.002 24.139 24.145 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.193 19.311 qs_scf_new_mos 108 7.5 0.001 0.001 17.699 17.798 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.699 17.797 ot_scf_mini 108 9.5 0.002 0.002 16.528 16.629 multiply_cannon 2286 13.5 0.296 0.300 15.107 15.974 multiply_cannon_loop 2286 14.5 0.848 0.879 13.833 14.700 ot_mini 108 10.5 0.001 0.001 10.148 10.270 multiply_cannon_multrec 9144 15.5 3.433 4.833 8.782 8.941 qs_ot_get_derivative 108 11.5 0.001 0.001 8.085 8.186 init_scf_loop 11 6.9 0.000 0.000 7.896 7.899 rebuild_ks_matrix 119 8.3 0.000 0.000 7.127 7.274 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.126 7.274 prepare_preconditioner 11 7.9 0.000 0.000 6.932 6.947 make_preconditioner 11 8.9 0.000 0.000 6.932 6.947 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.482 6.828 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.418 6.553 dbcsr_mm_accdrv_process 12550 15.8 4.614 6.489 5.217 6.521 cp_fm_upper_to_full 72 14.2 3.198 4.596 3.198 4.596 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.033 4.039 calculate_rho_elec 119 8.7 0.118 0.121 4.032 4.039 sum_up_and_integrate 119 10.3 0.001 0.001 3.806 3.812 integrate_v_rspace 119 11.3 0.003 0.003 3.795 3.801 init_scf_run 11 5.9 0.000 0.001 3.595 3.595 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.595 3.595 qs_ot_get_p 119 10.4 0.001 0.001 3.429 3.571 mp_waitall_1 94719 16.7 2.431 3.369 2.431 3.369 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.797 3.235 dbcsr_complete_redistribute 329 12.2 0.284 0.286 2.001 2.843 pw_transfer 1439 11.6 0.068 0.068 2.613 2.619 make_m2s 4572 13.5 0.037 0.038 2.406 2.571 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.693 2.524 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.515 2.521 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.241 2.498 apply_single 119 13.6 0.000 0.000 2.241 2.498 make_images 4572 14.5 0.352 0.386 2.286 2.451 mp_alltoall_i22 627 13.8 1.432 2.298 1.432 2.298 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.443 2.293 calculate_dm_sparse 119 9.5 0.000 0.000 2.264 2.279 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.445 2.268 grid_integrate_task_list 119 12.3 2.084 2.139 2.084 2.139 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.083 2.135 calculate_first_density_matrix 1 7.0 0.000 0.000 2.128 2.130 fft_wrap_pw1pw2_140 487 13.2 0.575 0.580 2.121 2.129 density_rs2pw 119 9.7 0.003 0.004 2.053 2.068 qs_ot_p2m_diag 50 11.0 0.043 0.043 2.039 2.042 ot_diis_step 108 11.5 0.014 0.014 2.033 2.033 acc_transpose_blocks 9144 15.5 0.043 0.044 1.786 1.856 mp_sum_l 7287 12.8 1.135 1.839 1.135 1.839 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.820 1.821 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.769 1.771 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.682 1.684 fft3d_ps 1201 14.6 0.595 0.604 1.612 1.615 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.561 1.601 grid_collocate_task_list 119 9.7 1.524 1.558 1.524 1.558 cp_fm_cholesky_invert 11 10.9 1.492 1.496 1.492 1.496 wfi_extrapolate 11 7.9 0.001 0.001 1.406 1.406 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.393 1.393 cp_fm_diag_elpa_base 50 14.0 1.244 1.298 1.391 1.391 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.318 1.341 potential_pw2rs 119 12.3 0.014 0.014 1.295 1.296 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.092 1.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.264 1.271 make_images_data 4572 15.5 0.046 0.049 1.038 1.252 mp_alltoall_d11v 2130 13.8 1.196 1.238 1.196 1.238 acc_transpose_blocks_sync 27432 16.5 1.078 1.140 1.078 1.140 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.102 1.119 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.986 1.026 qs_create_task_list 11 7.9 0.000 0.000 0.931 0.942 generate_qs_task_list 11 8.9 0.367 0.388 0.931 0.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.921 0.934 mp_alltoall_z22v 1201 16.6 0.881 0.896 0.881 0.896 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.948000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=741.363636, yerr=17.577220 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 501.563392E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1894166. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.028 81.621 81.623 qs_mol_dyn_low 1 2.0 0.003 0.003 81.299 81.308 qs_forces 11 3.9 0.003 0.003 81.184 81.185 qs_energies 11 4.9 0.003 0.004 78.330 78.340 scf_env_do_scf 11 5.9 0.000 0.001 69.549 69.552 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.030 64.031 dbcsr_multiply_generic 2055 12.4 0.109 0.112 50.822 51.032 qs_scf_new_mos 99 7.5 0.000 0.001 47.004 47.137 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.004 47.136 ot_scf_mini 99 9.5 0.002 0.002 44.625 44.751 multiply_cannon 2055 13.4 0.179 0.182 42.391 43.247 velocity_verlet 10 3.0 0.002 0.002 42.854 42.855 multiply_cannon_loop 2055 14.4 1.760 1.808 41.391 42.034 ot_mini 99 10.5 0.001 0.001 26.342 26.465 qs_ot_get_derivative 99 11.5 0.001 0.001 19.541 19.682 multiply_cannon_multrec 49320 15.4 11.509 12.284 17.417 18.223 rebuild_ks_matrix 110 8.3 0.000 0.001 14.490 14.594 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.490 14.593 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.712 12.806 mp_waitall_1 220248 16.4 10.566 11.559 10.566 11.559 multiply_cannon_sync_h2d 49320 15.4 9.668 10.370 9.668 10.370 qs_ot_get_p 110 10.4 0.001 0.001 9.793 9.934 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.454 7.995 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.259 7.825 apply_single 110 13.6 0.000 0.000 7.258 7.825 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.399 7.725 sum_up_and_integrate 110 10.3 0.002 0.003 6.984 6.998 integrate_v_rspace 110 11.3 0.003 0.003 6.959 6.979 init_scf_run 11 5.9 0.000 0.001 6.739 6.739 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.738 6.739 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.642 6.693 ot_diis_step 99 11.5 0.006 0.006 6.616 6.616 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.304 6.443 calculate_rho_elec 110 8.6 0.020 0.024 6.303 6.443 dbcsr_mm_accdrv_process 87628 16.1 2.956 3.096 5.780 6.077 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.705 5.705 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.469 5.551 init_scf_loop 11 6.9 0.000 0.000 5.492 5.492 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.126 5.145 cp_fm_diag_elpa_base 48 14.0 5.112 5.132 5.124 5.144 mp_sum_l 6594 12.7 4.057 4.847 4.057 4.847 make_m2s 4110 13.4 0.060 0.065 3.913 4.056 wfi_extrapolate 11 7.9 0.001 0.001 4.052 4.052 make_images 4110 14.4 0.177 0.189 3.817 3.963 calculate_dm_sparse 110 9.5 0.001 0.001 3.754 3.857 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.311 3.677 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.530 3.535 density_rs2pw 110 9.6 0.004 0.005 3.338 3.512 grid_integrate_task_list 110 12.3 3.241 3.437 3.241 3.437 prepare_preconditioner 11 7.9 0.000 0.000 3.327 3.345 make_preconditioner 11 8.9 0.000 0.000 3.327 3.345 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.182 3.265 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.196 3.238 pw_transfer 1331 11.6 0.055 0.065 3.075 3.152 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.109 3.149 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.987 3.067 fft_wrap_pw1pw2_140 451 13.1 0.391 0.431 2.540 2.620 acc_transpose_blocks 49320 15.4 0.210 0.222 2.511 2.612 potential_pw2rs 110 12.3 0.005 0.006 2.587 2.607 calculate_first_density_matrix 1 7.0 0.000 0.001 2.585 2.590 jit_kernel_multiply 13 15.9 2.548 2.567 2.548 2.567 mp_alltoall_d11v 2046 13.8 2.094 2.467 2.094 2.467 fft3d_ps 1111 14.6 0.794 0.883 2.282 2.334 grid_collocate_task_list 110 9.6 2.154 2.283 2.154 2.283 mp_waitany 14300 13.8 1.804 2.105 1.804 2.105 transfer_rs2pw 451 10.6 0.005 0.006 1.876 2.061 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.910 1.922 make_images_data 4110 15.4 0.043 0.047 1.766 1.894 mp_sum_d 3889 11.9 1.317 1.855 1.317 1.855 cp_fm_cholesky_invert 11 10.9 1.822 1.826 1.822 1.826 hybrid_alltoall_any 4261 16.3 0.084 0.484 1.551 1.825 transfer_pw2rs 451 13.1 0.006 0.007 1.756 1.768 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.664 1.685 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.623000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=2.822577 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 593.305600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1664540. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.042 68.835 68.837 qs_mol_dyn_low 1 2.0 0.003 0.005 68.470 68.479 qs_forces 11 3.9 0.020 0.040 68.398 68.400 qs_energies 11 4.9 0.003 0.009 65.040 65.047 scf_env_do_scf 11 5.9 0.000 0.001 56.456 56.459 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.986 48.989 dbcsr_multiply_generic 2055 12.4 0.118 0.123 37.934 38.105 velocity_verlet 10 3.0 0.002 0.002 35.874 35.875 qs_scf_new_mos 99 7.5 0.001 0.001 33.174 33.321 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.174 33.320 multiply_cannon 2055 13.4 0.224 0.246 31.310 32.439 ot_scf_mini 99 9.5 0.003 0.004 31.508 31.638 multiply_cannon_loop 2055 14.4 1.157 1.182 30.034 30.833 ot_mini 99 10.5 0.001 0.001 18.363 18.503 multiply_cannon_multrec 24660 15.4 7.023 8.420 14.041 15.354 rebuild_ks_matrix 110 8.3 0.000 0.000 13.535 13.616 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.534 13.615 qs_ot_get_derivative 99 11.5 0.001 0.001 12.580 12.714 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.895 11.972 mp_waitall_1 176588 16.5 7.460 10.187 7.460 10.187 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.096 8.488 multiply_cannon_sync_h2d 24660 15.4 6.425 7.557 6.425 7.557 init_scf_loop 11 6.9 0.001 0.008 7.433 7.437 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.490 7.203 apply_single 110 13.6 0.000 0.001 6.489 7.203 dbcsr_mm_accdrv_process 52282 16.1 5.405 6.321 6.848 7.133 qs_ot_get_p 110 10.4 0.001 0.001 6.487 6.648 sum_up_and_integrate 110 10.3 0.002 0.003 6.355 6.368 integrate_v_rspace 110 11.3 0.003 0.004 6.328 6.342 init_scf_run 11 5.9 0.000 0.001 6.119 6.120 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.119 6.119 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.863 5.874 calculate_rho_elec 110 8.6 0.039 0.047 5.862 5.873 ot_diis_step 99 11.5 0.010 0.011 5.737 5.737 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.737 5.468 prepare_preconditioner 11 7.9 0.000 0.000 5.395 5.413 make_preconditioner 11 8.9 0.000 0.002 5.395 5.413 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.976 5.133 make_m2s 4110 13.4 0.057 0.059 4.216 4.669 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.565 4.585 make_images 4110 14.4 0.408 0.469 4.106 4.555 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.102 4.102 pw_transfer 1331 11.6 0.066 0.073 3.527 3.663 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.421 3.560 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.531 3.542 cp_fm_diag_elpa_base 48 14.0 3.483 3.501 3.528 3.539 wfi_extrapolate 11 7.9 0.001 0.001 3.505 3.505 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.270 3.342 grid_integrate_task_list 110 12.3 3.165 3.317 3.165 3.317 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.259 3.261 density_rs2pw 110 9.6 0.004 0.005 3.104 3.259 fft_wrap_pw1pw2_140 451 13.1 0.459 0.474 2.925 3.065 calculate_dm_sparse 110 9.5 0.001 0.001 2.969 3.004 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.917 2.958 make_images_data 4110 15.4 0.049 0.053 2.277 2.748 hybrid_alltoall_any 4261 16.3 0.106 0.451 1.945 2.686 fft3d_ps 1111 14.6 1.110 1.334 2.517 2.670 cp_fm_cholesky_invert 11 10.9 2.535 2.542 2.535 2.542 calculate_first_density_matrix 1 7.0 0.000 0.003 2.516 2.518 jit_kernel_multiply 12 16.3 1.080 2.314 1.080 2.314 grid_collocate_task_list 110 9.6 2.175 2.303 2.175 2.303 mp_sum_l 6594 12.7 1.776 2.303 1.776 2.303 potential_pw2rs 110 12.3 0.008 0.009 2.230 2.241 acc_transpose_blocks 24660 15.4 0.115 0.120 1.963 1.995 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.960 1.980 qs_energies_init_hamiltonians 11 5.9 0.001 0.006 1.944 1.950 mp_alltoall_d11v 2046 13.8 1.699 1.889 1.699 1.889 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.797 1.813 transfer_rs2pw 451 10.6 0.006 0.007 1.487 1.684 mp_allgather_i34 2055 14.4 0.587 1.605 0.587 1.605 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.548 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.492 multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.764 1.446 mp_waitany 10164 13.8 1.223 1.438 1.223 1.438 dbcsr_complete_redistribute 325 12.2 0.244 0.300 1.139 1.404 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.837000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.636364, yerr=7.113019 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 665.174016E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 59.403 59.405 qs_mol_dyn_low 1 2.0 0.003 0.003 59.153 59.163 qs_forces 11 3.9 0.003 0.003 59.077 59.078 qs_energies 11 4.9 0.006 0.010 55.900 55.903 scf_env_do_scf 11 5.9 0.000 0.001 48.038 48.038 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.632 39.633 velocity_verlet 10 3.0 0.001 0.002 32.286 32.288 dbcsr_multiply_generic 2055 12.4 0.108 0.114 28.648 28.860 qs_scf_new_mos 99 7.5 0.001 0.001 25.074 25.177 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.073 25.176 ot_scf_mini 99 9.5 0.002 0.002 23.799 23.927 multiply_cannon 2055 13.4 0.213 0.222 22.491 23.610 multiply_cannon_loop 2055 14.4 0.823 0.886 21.307 22.284 ot_mini 99 10.5 0.001 0.001 13.663 13.795 rebuild_ks_matrix 110 8.3 0.000 0.000 12.055 12.178 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.054 12.178 multiply_cannon_multrec 16440 15.4 3.758 5.124 9.941 11.231 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.607 10.716 mp_waitall_1 139946 16.5 6.744 9.860 6.744 9.860 qs_ot_get_derivative 99 11.5 0.001 0.001 9.277 9.407 init_scf_loop 11 6.9 0.000 0.000 8.369 8.371 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.228 7.135 prepare_preconditioner 11 7.9 0.000 0.000 6.640 6.661 make_preconditioner 11 8.9 0.000 0.000 6.640 6.661 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.973 6.317 sum_up_and_integrate 110 10.3 0.001 0.002 6.225 6.240 integrate_v_rspace 110 11.3 0.003 0.003 6.198 6.214 dbcsr_mm_accdrv_process 34862 16.1 5.347 5.645 6.029 6.198 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.731 5.768 calculate_rho_elec 110 8.6 0.059 0.059 5.730 5.768 qs_ot_get_p 110 10.4 0.001 0.001 5.327 5.468 init_scf_run 11 5.9 0.000 0.001 5.395 5.396 scf_env_initial_rho_setup 11 6.9 0.002 0.003 5.395 5.395 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.834 5.377 apply_single 110 13.6 0.000 0.000 4.834 5.377 make_m2s 4110 13.4 0.049 0.051 4.118 4.504 make_images 4110 14.4 0.397 0.523 4.003 4.387 ot_diis_step 99 11.5 0.011 0.011 4.353 4.354 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.262 3.845 multiply_cannon_sync_h2d 16440 15.4 3.246 3.802 3.246 3.802 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.694 3.697 pw_transfer 1331 11.6 0.065 0.072 3.528 3.540 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.421 3.435 grid_integrate_task_list 110 12.3 3.207 3.424 3.207 3.424 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.321 3.321 density_rs2pw 110 9.6 0.004 0.005 2.919 3.105 fft_wrap_pw1pw2_140 451 13.1 0.579 0.588 2.965 2.980 wfi_extrapolate 11 7.9 0.001 0.001 2.942 2.942 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.785 2.792 cp_fm_diag_elpa_base 48 14.0 2.719 2.750 2.783 2.790 make_images_data 4110 15.4 0.045 0.050 2.306 2.779 hybrid_alltoall_any 4261 16.3 0.108 0.379 2.066 2.756 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.748 2.749 calculate_dm_sparse 110 9.5 0.001 0.001 2.547 2.603 cp_fm_cholesky_invert 11 10.9 2.585 2.591 2.585 2.591 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.443 2.511 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.423 2.461 fft3d_ps 1111 14.6 1.088 1.099 2.363 2.373 calculate_first_density_matrix 1 7.0 0.000 0.001 2.362 2.364 grid_collocate_task_list 110 9.6 2.222 2.340 2.222 2.340 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.857 2.315 mp_irecv_dv 48980 15.7 0.782 2.176 0.782 2.176 potential_pw2rs 110 12.3 0.011 0.012 2.075 2.080 mp_alltoall_d11v 2046 13.8 1.792 2.068 1.792 2.068 mp_sum_l 6594 12.7 1.412 2.024 1.412 2.024 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.961 1.963 dbcsr_complete_redistribute 325 12.2 0.335 0.356 1.409 1.849 cp_fm_upper_to_full 70 14.2 1.380 1.741 1.380 1.741 acc_transpose_blocks 16440 15.4 0.077 0.079 1.595 1.702 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.639 1.654 cp_fm_cholesky_decompose 22 10.9 1.567 1.592 1.567 1.592 mp_allgather_i34 2055 14.4 0.496 1.497 0.496 1.497 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.376 1.495 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.470 transfer_rs2pw 451 10.6 0.005 0.006 1.248 1.452 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.962 1.402 mp_waitany 17072 13.8 1.113 1.319 1.113 1.319 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.272 1.283 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.405000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.454545, yerr=8.424678 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 741.015552E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.031 65.726 65.728 qs_mol_dyn_low 1 2.0 0.003 0.003 65.501 65.513 qs_forces 11 3.9 0.003 0.003 65.430 65.430 qs_energies 11 4.9 0.002 0.002 62.055 62.060 scf_env_do_scf 11 5.9 0.000 0.001 53.896 53.899 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.191 42.191 velocity_verlet 10 3.0 0.001 0.002 37.230 37.232 dbcsr_multiply_generic 2055 12.4 0.116 0.122 30.705 31.003 qs_scf_new_mos 99 7.5 0.001 0.001 27.709 27.796 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.709 27.795 ot_scf_mini 99 9.5 0.002 0.003 26.005 26.087 multiply_cannon 2055 13.4 0.237 0.251 23.626 24.948 multiply_cannon_loop 2055 14.4 1.423 1.484 22.276 23.017 ot_mini 99 10.5 0.001 0.001 15.056 15.171 multiply_cannon_multrec 24660 15.4 4.090 6.777 12.997 13.993 rebuild_ks_matrix 110 8.3 0.000 0.000 11.882 12.002 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.881 12.002 init_scf_loop 11 6.9 0.000 0.000 11.665 11.666 qs_ot_get_derivative 99 11.5 0.001 0.001 10.865 10.954 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.493 10.601 prepare_preconditioner 11 7.9 0.000 0.000 9.949 9.964 make_preconditioner 11 8.9 0.000 0.000 9.949 9.964 dbcsr_mm_accdrv_process 52304 16.0 7.558 9.101 8.751 9.697 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.135 9.628 sum_up_and_integrate 110 10.3 0.001 0.002 6.199 6.216 integrate_v_rspace 110 11.3 0.003 0.003 6.173 6.188 mp_waitall_1 121746 16.5 4.295 6.182 4.295 6.182 qs_ot_get_p 110 10.4 0.001 0.001 5.847 5.980 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.773 5.783 calculate_rho_elec 110 8.6 0.078 0.081 5.772 5.783 make_m2s 4110 13.4 0.060 0.062 5.440 5.701 make_images 4110 14.4 0.575 0.698 5.298 5.553 init_scf_run 11 5.9 0.000 0.001 5.439 5.439 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.439 5.439 cp_fm_upper_to_full 70 14.2 3.399 4.939 3.399 4.939 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.055 4.154 apply_single 110 13.6 0.000 0.000 4.055 4.154 ot_diis_step 99 11.5 0.011 0.011 4.149 4.150 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.982 3.999 dbcsr_complete_redistribute 325 12.2 0.418 0.467 2.705 3.875 pw_transfer 1331 11.6 0.065 0.073 3.620 3.658 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.513 3.554 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.499 3.537 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.378 3.429 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.414 3.414 grid_integrate_task_list 110 12.3 3.290 3.412 3.290 3.412 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.180 3.341 density_rs2pw 110 9.6 0.004 0.004 2.904 3.068 fft_wrap_pw1pw2_140 451 13.1 0.611 0.632 3.017 3.059 calculate_dm_sparse 110 9.5 0.001 0.001 3.001 3.040 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.464 3.022 wfi_extrapolate 11 7.9 0.001 0.001 2.963 2.963 make_images_data 4110 15.4 0.048 0.052 2.682 2.956 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.805 2.943 mp_alltoall_i22 605 13.7 1.709 2.936 1.709 2.936 hybrid_alltoall_any 4261 16.3 0.122 0.458 2.295 2.889 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.848 2.858 cp_fm_diag_elpa_base 48 14.0 2.699 2.759 2.846 2.857 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.772 2.774 cp_fm_cholesky_invert 11 10.9 2.699 2.707 2.699 2.707 acc_transpose_blocks 24660 15.4 0.114 0.116 2.438 2.548 multiply_cannon_sync_h2d 24660 15.4 2.376 2.521 2.376 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.418 2.455 grid_collocate_task_list 110 9.6 2.261 2.424 2.261 2.424 fft3d_ps 1111 14.6 1.082 1.112 2.394 2.411 calculate_first_density_matrix 1 7.0 0.000 0.001 2.382 2.384 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.226 2.227 potential_pw2rs 110 12.3 0.012 0.013 2.014 2.021 mp_alltoall_d11v 2046 13.8 1.748 1.924 1.748 1.924 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.811 1.844 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.708 cp_fm_cholesky_decompose 22 10.9 1.639 1.699 1.639 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.639 mp_sum_l 6594 12.7 0.946 1.615 0.946 1.615 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.541 1.557 mp_allgather_i34 2055 14.4 0.438 1.543 0.438 1.543 acc_transpose_blocks_sync 73980 16.4 1.427 1.531 1.427 1.531 jit_kernel_multiply 8 16.0 0.849 1.482 0.849 1.482 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.856 1.439 mp_irecv_dv 62702 16.1 0.751 1.359 0.751 1.359 transfer_rs2pw 451 10.6 0.005 0.006 1.177 1.349 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.728000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=700.090909, yerr=11.188099 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 858.140672E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.030 55.522 55.523 qs_mol_dyn_low 1 2.0 0.003 0.003 55.291 55.301 qs_forces 11 3.9 0.003 0.003 55.221 55.222 qs_energies 11 4.9 0.053 0.058 51.570 51.574 scf_env_do_scf 11 5.9 0.000 0.001 43.336 43.336 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.518 35.519 velocity_verlet 10 3.0 0.002 0.002 31.278 31.282 dbcsr_multiply_generic 2055 12.4 0.106 0.109 23.332 23.525 qs_scf_new_mos 99 7.5 0.001 0.001 20.989 21.027 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.988 21.026 ot_scf_mini 99 9.5 0.002 0.002 19.733 19.752 multiply_cannon 2055 13.4 0.238 0.252 17.682 19.192 multiply_cannon_loop 2055 14.4 0.602 0.625 16.390 16.791 rebuild_ks_matrix 110 8.3 0.000 0.000 11.603 11.634 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.602 11.633 ot_mini 99 10.5 0.001 0.001 10.834 10.847 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.318 10.345 multiply_cannon_multrec 8220 15.4 3.187 4.382 7.567 8.556 init_scf_loop 11 6.9 0.000 0.000 7.772 7.774 mp_waitall_1 103326 16.6 5.960 7.366 5.960 7.366 qs_ot_get_derivative 99 11.5 0.001 0.001 7.147 7.165 sum_up_and_integrate 110 10.3 0.002 0.002 6.195 6.205 integrate_v_rspace 110 11.3 0.003 0.003 6.168 6.179 prepare_preconditioner 11 7.9 0.000 0.000 6.119 6.124 make_preconditioner 11 8.9 0.000 0.000 6.119 6.124 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.968 5.983 calculate_rho_elec 110 8.6 0.114 0.114 5.968 5.983 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.701 5.773 dbcsr_mm_accdrv_process 17442 15.9 3.121 4.107 4.241 5.143 init_scf_run 11 5.9 0.000 0.001 5.060 5.060 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.059 5.060 qs_ot_get_p 110 10.4 0.001 0.001 4.923 4.943 make_m2s 4110 13.4 0.038 0.039 4.293 4.582 make_images 4110 14.4 0.649 0.712 4.163 4.452 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.987 4.440 pw_transfer 1331 11.6 0.065 0.070 3.846 3.853 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.710 3.768 apply_single 110 13.6 0.000 0.000 3.710 3.768 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.738 3.749 ot_diis_step 99 11.5 0.012 0.015 3.665 3.665 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.529 3.533 grid_integrate_task_list 110 12.3 3.375 3.501 3.375 3.501 fft_wrap_pw1pw2_140 451 13.1 0.777 0.788 3.234 3.248 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.183 3.183 density_rs2pw 110 9.6 0.004 0.004 2.951 3.016 cp_fm_cholesky_invert 11 10.9 2.911 2.915 2.911 2.915 hybrid_alltoall_any 4261 16.3 0.199 0.848 2.311 2.760 wfi_extrapolate 11 7.9 0.001 0.001 2.727 2.727 make_images_data 4110 15.4 0.040 0.047 2.312 2.683 qs_energies_init_hamiltonians 11 5.9 0.004 0.008 2.656 2.656 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.613 2.621 cp_fm_diag_elpa_base 48 14.0 2.558 2.579 2.611 2.619 calculate_dm_sparse 110 9.5 0.001 0.001 2.485 2.527 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.509 2.510 grid_collocate_task_list 110 9.6 2.368 2.501 2.368 2.501 multiply_cannon_sync_h2d 8220 15.4 2.374 2.499 2.374 2.499 fft3d_ps 1111 14.6 1.131 1.143 2.404 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.237 2.238 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.132 2.156 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.019 2.047 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 2.003 potential_pw2rs 110 12.3 0.015 0.015 1.987 1.991 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.950 1.958 mp_alltoall_d11v 2046 13.8 1.739 1.939 1.739 1.939 cp_fm_cholesky_decompose 22 10.9 1.746 1.764 1.746 1.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.614 1.618 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.484 1.600 mp_allgather_i34 2055 14.4 0.461 1.581 0.461 1.581 dbcsr_complete_redistribute 325 12.2 0.562 0.599 1.464 1.557 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.435 1.444 acc_transpose_blocks 8220 15.4 0.039 0.041 1.357 1.395 qs_create_task_list 11 7.9 0.000 0.000 1.209 1.306 generate_qs_task_list 11 8.9 0.372 0.440 1.209 1.306 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.221 1.248 transfer_rs2pw 451 10.6 0.005 0.005 1.142 1.235 jit_kernel_multiply 7 15.4 0.807 1.188 0.807 1.188 mp_waitany 9240 13.8 1.080 1.169 1.080 1.169 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.821 1.124 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.467 1.120 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.523000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.181818, yerr=10.777233 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 1.349497E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.045 87.008 87.015 qs_mol_dyn_low 1 2.0 0.003 0.003 86.690 86.707 qs_forces 11 3.9 0.004 0.004 86.616 86.617 qs_energies 11 4.9 0.002 0.002 82.481 82.483 scf_env_do_scf 11 5.9 0.000 0.001 72.527 72.528 velocity_verlet 10 3.0 0.002 0.002 55.727 55.734 scf_env_do_scf_inner_loop 99 6.5 0.004 0.010 44.112 44.113 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.644 29.682 init_scf_loop 11 6.9 0.000 0.000 28.345 28.348 qs_scf_new_mos 99 7.5 0.001 0.001 26.930 26.968 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.929 26.967 prepare_preconditioner 11 7.9 0.000 0.000 26.361 26.368 make_preconditioner 11 8.9 0.000 0.000 26.361 26.367 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.574 25.845 ot_scf_mini 99 9.5 0.002 0.002 25.125 25.158 multiply_cannon 2055 13.4 0.331 0.356 22.396 23.086 multiply_cannon_loop 2055 14.4 0.818 0.839 20.592 21.023 cp_fm_upper_to_full 70 14.2 12.746 18.260 12.746 18.260 ot_mini 99 10.5 0.001 0.001 14.160 14.185 rebuild_ks_matrix 110 8.3 0.000 0.001 13.536 13.584 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.536 13.584 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.278 12.321 dbcsr_complete_redistribute 325 12.2 1.016 1.035 7.363 10.596 multiply_cannon_multrec 8220 15.4 4.060 4.225 9.727 9.840 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.332 9.565 qs_ot_get_derivative 99 11.5 0.001 0.001 9.470 9.505 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.771 8.978 mp_alltoall_i22 605 13.7 5.391 8.619 5.391 8.619 mp_waitall_1 84994 16.7 7.683 8.474 7.683 8.474 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.034 7.074 calculate_rho_elec 110 8.6 0.224 0.225 7.034 7.073 sum_up_and_integrate 110 10.3 0.002 0.002 6.671 6.686 integrate_v_rspace 110 11.3 0.003 0.004 6.643 6.658 make_m2s 4110 13.4 0.043 0.044 5.517 6.034 make_images 4110 14.4 0.879 0.926 5.328 5.844 dbcsr_mm_accdrv_process 11614 15.7 3.825 4.095 5.519 5.720 init_scf_run 11 5.9 0.000 0.001 5.682 5.682 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.682 5.682 qs_ot_get_p 110 10.4 0.001 0.001 5.602 5.632 cp_fm_cholesky_invert 11 10.9 5.367 5.371 5.367 5.371 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.843 5.290 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.827 5.264 apply_single 110 13.6 0.000 0.000 4.827 5.264 pw_transfer 1331 11.6 0.074 0.075 4.897 4.906 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.780 4.790 ot_diis_step 99 11.5 0.015 0.015 4.665 4.666 fft_wrap_pw1pw2_140 451 13.1 1.278 1.282 4.176 4.187 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.027 4.035 hybrid_alltoall_any 4261 16.3 0.262 0.562 2.979 3.757 grid_integrate_task_list 110 12.3 3.677 3.753 3.677 3.753 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.664 3.664 make_images_data 4110 15.4 0.045 0.048 3.007 3.654 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.508 3.509 density_rs2pw 110 9.6 0.004 0.004 3.493 3.505 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.988 3.439 wfi_extrapolate 11 7.9 0.001 0.001 3.325 3.325 calculate_dm_sparse 110 9.5 0.001 0.001 3.168 3.195 multiply_cannon_sync_h2d 8220 15.4 3.136 3.157 3.136 3.157 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.917 2.918 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.914 2.918 cp_fm_diag_elpa_base 48 14.0 2.377 2.569 2.916 2.916 fft3d_ps 1111 14.6 1.291 1.296 2.835 2.849 grid_collocate_task_list 110 9.6 2.668 2.681 2.668 2.681 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.655 2.671 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.393 2.407 calculate_first_density_matrix 1 7.0 0.000 0.000 2.243 2.244 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.232 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.174 2.229 potential_pw2rs 110 12.3 0.021 0.021 2.208 2.211 mp_alltoall_d11v 2046 13.8 2.037 2.096 2.037 2.096 cp_fm_cholesky_decompose 22 10.9 1.955 1.966 1.955 1.966 qs_create_task_list 11 7.9 0.000 0.000 1.882 1.929 generate_qs_task_list 11 8.9 0.730 0.785 1.882 1.928 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.857 1.862 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.754 1.785 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.015000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.727273, yerr=48.843146 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/15/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 1.094965E+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 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 631.054336E+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 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2390299. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 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 0.009 0.029 202.486 202.487 qs_mol_dyn_low 1 2.0 0.003 0.003 202.050 202.063 qs_forces 11 3.9 0.005 0.005 201.847 201.848 qs_energies 11 4.9 0.002 0.003 196.244 196.267 scf_env_do_scf 11 5.9 0.001 0.001 179.704 179.708 scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 159.091 159.093 velocity_verlet 10 3.0 0.001 0.002 122.597 122.599 dbcsr_multiply_generic 2507 12.6 0.181 0.186 121.887 122.494 qs_scf_new_mos 117 7.6 0.001 0.001 119.657 119.987 qs_scf_loop_do_ot 117 8.6 0.001 0.001 119.657 119.987 ot_scf_mini 117 9.6 0.003 0.003 113.154 113.460 multiply_cannon 2507 13.6 0.243 0.261 100.678 102.702 multiply_cannon_loop 2507 14.6 2.281 2.406 98.464 100.109 ot_mini 117 10.6 0.001 0.001 63.119 63.404 multiply_cannon_multrec 60168 15.6 32.807 35.574 42.169 44.187 qs_ot_get_derivative 117 11.6 0.001 0.001 38.131 38.413 rebuild_ks_matrix 128 8.3 0.001 0.001 33.760 34.090 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 33.759 34.089 mp_waitall_1 267128 16.5 26.602 30.630 26.602 30.630 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.315 30.597 multiply_cannon_sync_h2d 60168 15.6 27.547 29.963 27.547 29.963 qs_ot_get_p 128 10.4 0.001 0.001 28.124 28.478 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.614 25.489 apply_single 128 13.6 0.001 0.001 24.614 25.489 ot_diis_step 117 11.6 0.008 0.008 24.774 24.775 qs_ot_p2m_diag 83 11.4 0.079 0.091 21.551 21.677 init_scf_loop 11 6.9 0.000 0.000 20.536 20.538 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.234 19.235 multiply_cannon_metrocomm3 60168 15.6 0.119 0.125 14.736 16.947 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 16.581 16.795 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.247 16.280 cp_fm_diag_elpa_base 83 14.4 16.180 16.211 16.243 16.277 prepare_preconditioner 11 7.9 0.000 0.000 15.882 15.918 make_preconditioner 11 8.9 0.000 0.000 15.881 15.918 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.127 15.313 make_m2s 5014 13.6 0.105 0.114 13.950 14.283 make_images 5014 14.6 0.396 0.414 13.766 14.109 sum_up_and_integrate 128 10.3 0.002 0.004 14.046 14.064 integrate_v_rspace 128 11.3 0.004 0.004 13.987 14.007 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.079 13.131 calculate_rho_elec 128 8.7 0.045 0.064 13.078 13.130 init_scf_run 11 5.9 0.000 0.001 12.368 12.368 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.368 12.368 dbcsr_mm_accdrv_process 124484 16.2 4.302 4.606 8.894 9.566 wfi_extrapolate 11 7.9 0.001 0.001 9.180 9.180 cp_fm_cholesky_invert 11 10.9 9.054 9.062 9.054 9.062 calculate_dm_sparse 128 9.5 0.001 0.001 8.323 8.402 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.227 8.366 mp_sum_l 7950 12.9 5.977 8.086 5.977 8.086 pw_transfer 1547 11.6 0.073 0.088 7.681 7.857 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.694 7.853 make_images_data 5014 15.6 0.066 0.071 6.856 7.811 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.479 7.651 density_rs2pw 128 9.7 0.006 0.007 6.830 7.384 grid_integrate_task_list 128 12.3 7.008 7.344 7.008 7.344 multiply_cannon_metrocomm1 60168 15.6 0.095 0.100 5.281 7.327 hybrid_alltoall_any 5200 16.5 0.296 2.274 5.991 7.202 fft_wrap_pw1pw2_140 523 13.2 1.125 1.165 6.528 6.698 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.661 6.673 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.780 5.842 fft3d_ps 1291 14.7 2.193 2.843 5.487 5.817 mp_alltoall_d11v 2415 14.1 4.235 5.347 4.235 5.347 grid_collocate_task_list 128 9.7 4.840 5.302 4.840 5.302 cp_fm_cholesky_decompose 22 10.9 4.650 4.665 4.650 4.665 potential_pw2rs 128 12.3 0.009 0.010 4.553 4.573 mp_sum_d 4465 12.1 3.326 4.373 3.326 4.373 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.487000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.272727, yerr=6.383087 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 841.138176E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 6374892. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.186 190.616 190.648 qs_mol_dyn_low 1 2.0 0.004 0.011 190.010 190.041 qs_forces 11 3.9 0.005 0.009 189.902 189.904 qs_energies 11 4.9 0.003 0.009 183.142 183.153 scf_env_do_scf 11 5.9 0.001 0.002 166.733 166.743 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.549 133.552 velocity_verlet 10 3.0 0.003 0.015 119.842 119.844 dbcsr_multiply_generic 2507 12.6 0.190 0.196 97.254 98.487 qs_scf_new_mos 117 7.6 0.001 0.001 94.960 95.651 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.960 95.650 ot_scf_mini 117 9.6 0.004 0.005 90.137 90.908 multiply_cannon 2507 13.6 0.501 0.556 76.948 81.288 multiply_cannon_loop 2507 14.6 1.569 1.639 73.962 77.101 ot_mini 117 10.6 0.001 0.002 50.376 51.059 mp_waitall_1 214728 16.6 24.067 37.658 24.067 37.658 multiply_cannon_multrec 30084 15.6 20.990 26.167 31.536 37.215 init_scf_loop 11 6.9 0.001 0.005 33.092 33.093 rebuild_ks_matrix 128 8.3 0.001 0.001 32.239 33.089 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.025 32.238 33.089 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.990 29.762 multiply_cannon_metrocomm3 30084 15.6 0.096 0.102 15.715 29.207 qs_ot_get_derivative 117 11.6 0.001 0.002 28.317 29.092 prepare_preconditioner 11 7.9 0.000 0.000 28.751 28.827 make_preconditioner 11 8.9 0.000 0.001 28.751 28.827 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.460 28.021 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.145 23.320 apply_single 128 13.6 0.001 0.001 22.144 23.319 qs_ot_get_p 128 10.4 0.001 0.001 21.870 22.612 ot_diis_step 117 11.6 0.016 0.028 21.877 21.879 multiply_cannon_sync_h2d 30084 15.6 18.067 21.624 18.067 21.624 qs_ot_p2m_diag 83 11.4 0.188 0.217 16.906 16.941 cp_fm_cholesky_invert 11 10.9 16.793 16.805 16.793 16.805 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.683 15.684 make_m2s 5014 13.6 0.090 0.096 14.155 15.414 make_images 5014 14.6 1.170 1.376 13.941 15.199 sum_up_and_integrate 128 10.3 0.002 0.005 14.036 14.067 integrate_v_rspace 128 11.3 0.003 0.004 13.975 14.009 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.494 13.525 calculate_rho_elec 128 8.7 0.087 0.104 13.494 13.525 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.471 12.504 cp_fm_diag_elpa_base 83 14.4 12.214 12.312 12.465 12.493 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.240 11.811 init_scf_run 11 5.9 0.000 0.001 11.543 11.544 scf_env_initial_rho_setup 11 6.9 0.001 0.003 11.543 11.544 multiply_cannon_metrocomm4 27577 15.6 0.107 0.122 3.860 11.100 mp_irecv_dv 69486 16.3 3.653 10.684 3.653 10.684 dbcsr_mm_accdrv_process 62242 16.2 5.406 6.145 9.994 10.539 make_images_data 5014 15.6 0.067 0.076 8.308 9.882 hybrid_alltoall_any 5200 16.5 0.351 1.557 7.155 9.132 pw_transfer 1547 11.6 0.084 0.095 8.638 8.704 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.415 8.483 wfi_extrapolate 11 7.9 0.001 0.003 8.399 8.399 density_rs2pw 128 9.7 0.006 0.007 7.163 7.637 grid_integrate_task_list 128 12.3 7.210 7.535 7.210 7.535 fft_wrap_pw1pw2_140 523 13.2 1.214 1.239 7.419 7.500 cp_fm_cholesky_decompose 22 10.9 7.043 7.122 7.043 7.122 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.296 7.098 calculate_dm_sparse 128 9.5 0.001 0.001 6.486 6.632 mp_sum_l 7950 12.9 4.433 6.614 4.433 6.614 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.077 6.087 fft3d_ps 1291 14.7 2.840 3.029 5.974 6.050 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.396 5.467 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.154 5.373 grid_collocate_task_list 128 9.7 5.013 5.350 5.013 5.350 mp_alltoall_d11v 2415 14.1 4.196 4.684 4.196 4.684 potential_pw2rs 128 12.3 0.016 0.018 4.527 4.547 mp_allgather_i34 2507 14.6 1.510 4.512 1.510 4.512 mp_sum_d 4465 12.1 2.705 4.150 2.705 4.150 dbcsr_complete_redistribute 395 12.7 0.774 0.847 3.152 4.000 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.648000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.363636, yerr=2.012359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 952.180736E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+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 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58192. MP_Allreduce 11085 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.076 173.971 173.981 qs_mol_dyn_low 1 2.0 0.003 0.005 173.399 173.422 qs_forces 11 3.9 0.004 0.006 173.302 173.307 qs_energies 11 4.9 0.002 0.007 166.736 166.750 scf_env_do_scf 11 5.9 0.001 0.002 151.129 151.134 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.453 116.457 velocity_verlet 10 3.0 0.002 0.003 111.100 111.105 dbcsr_multiply_generic 2485 12.5 0.180 0.184 81.515 82.679 qs_scf_new_mos 116 7.6 0.001 0.001 79.720 80.047 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.719 80.046 ot_scf_mini 116 9.6 0.003 0.004 75.490 75.874 multiply_cannon 2485 13.5 0.503 0.520 61.867 67.139 multiply_cannon_loop 2485 14.5 1.119 1.181 58.917 61.573 ot_mini 116 10.6 0.001 0.001 42.390 42.760 init_scf_loop 11 6.9 0.001 0.005 34.577 34.578 mp_waitall_1 169034 16.6 24.469 34.038 24.469 34.038 prepare_preconditioner 11 7.9 0.000 0.000 30.567 30.605 make_preconditioner 11 8.9 0.001 0.004 30.567 30.604 rebuild_ks_matrix 127 8.3 0.001 0.001 29.932 30.392 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 29.932 30.392 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.253 29.610 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.957 27.390 multiply_cannon_multrec 19880 15.5 13.097 16.274 22.350 25.628 multiply_cannon_metrocomm3 19880 15.5 0.061 0.065 15.124 24.449 qs_ot_get_derivative 116 11.6 0.001 0.002 23.068 23.449 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.408 20.435 apply_single 127 13.6 0.001 0.001 19.408 20.434 ot_diis_step 116 11.6 0.018 0.020 19.212 19.213 qs_ot_get_p 127 10.4 0.001 0.001 18.592 19.073 make_m2s 4970 13.5 0.079 0.086 14.573 15.790 make_images 4970 14.5 1.138 1.240 14.339 15.551 multiply_cannon_sync_h2d 19880 15.5 13.610 14.826 13.610 14.826 cp_fm_cholesky_invert 11 10.9 14.280 14.288 14.280 14.288 qs_ot_p2m_diag 82 11.4 0.261 0.269 14.272 14.281 sum_up_and_integrate 127 10.3 0.002 0.003 13.816 13.838 integrate_v_rspace 127 11.3 0.003 0.004 13.757 13.780 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.471 13.500 calculate_rho_elec 127 8.7 0.129 0.144 13.470 13.500 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.224 13.225 init_scf_run 11 5.9 0.000 0.001 10.499 10.500 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.499 10.499 make_images_data 4970 15.5 0.061 0.071 8.709 10.323 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.066 10.086 cp_fm_diag_elpa_base 82 14.4 9.663 9.817 10.063 10.083 hybrid_alltoall_any 5155 16.4 0.444 2.013 7.600 9.856 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.096 9.364 multiply_cannon_metrocomm4 17395 15.5 0.067 0.077 3.402 9.321 mp_irecv_dv 49801 16.2 3.275 9.057 3.275 9.057 dbcsr_mm_accdrv_process 41158 16.2 5.592 5.872 8.706 8.806 pw_transfer 1535 11.6 0.084 0.104 8.634 8.743 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.412 8.530 grid_integrate_task_list 127 12.3 7.239 7.721 7.239 7.721 fft_wrap_pw1pw2_140 519 13.2 1.291 1.319 7.464 7.589 wfi_extrapolate 11 7.9 0.001 0.001 7.433 7.433 cp_fm_cholesky_decompose 22 10.9 7.287 7.316 7.287 7.316 density_rs2pw 127 9.7 0.006 0.006 6.871 7.166 cp_fm_upper_to_full 104 14.8 5.622 7.048 5.622 7.048 dbcsr_complete_redistribute 393 12.7 1.173 1.200 4.541 6.252 calculate_dm_sparse 127 9.5 0.001 0.001 5.830 5.933 fft3d_ps 1281 14.7 2.740 2.973 5.810 5.900 grid_collocate_task_list 127 9.7 5.111 5.552 5.111 5.552 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.444 5.449 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.663 5.333 mp_alltoall_d11v 2401 14.1 4.342 5.099 4.342 5.099 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.384 5.088 mp_sum_l 7884 12.9 3.257 4.765 3.257 4.765 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.556 4.684 mp_allgather_i34 2485 14.5 1.460 4.504 1.460 4.504 potential_pw2rs 127 12.3 0.020 0.022 4.296 4.308 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.294 3.948 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.898 3.926 qs_energies_init_hamiltonians 11 5.9 0.001 0.007 3.821 3.821 mp_alltoall_i22 712 14.1 1.895 3.795 1.895 3.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.473 3.514 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.981000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=905.818182, yerr=10.061793 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/18/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 4.320339E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.165017E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.033 187.226 187.228 qs_mol_dyn_low 1 2.0 0.003 0.003 186.766 186.781 qs_forces 11 3.9 0.004 0.005 186.518 186.525 qs_energies 11 4.9 0.002 0.003 179.421 179.432 scf_env_do_scf 11 5.9 0.001 0.001 162.538 162.548 velocity_verlet 10 3.0 0.002 0.002 123.757 123.765 scf_env_do_scf_inner_loop 116 6.6 0.007 0.013 116.169 116.171 dbcsr_multiply_generic 2485 12.5 0.187 0.193 80.368 81.131 qs_scf_new_mos 116 7.6 0.001 0.001 80.292 80.603 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.291 80.602 ot_scf_mini 116 9.6 0.003 0.003 75.760 76.122 multiply_cannon 2485 13.5 0.548 0.578 55.698 58.815 multiply_cannon_loop 2485 14.5 1.847 1.897 52.033 53.864 init_scf_loop 11 6.9 0.000 0.000 46.248 46.249 ot_mini 116 10.6 0.001 0.001 42.716 43.086 prepare_preconditioner 11 7.9 0.000 0.000 42.161 42.185 make_preconditioner 11 8.9 0.000 0.000 42.161 42.185 make_full_inverse_cholesky 11 9.9 0.011 0.022 35.770 40.754 multiply_cannon_multrec 29820 15.5 13.479 18.654 26.563 31.452 rebuild_ks_matrix 127 8.3 0.001 0.001 29.082 29.397 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.082 29.397 mp_waitall_1 146592 16.7 17.204 26.967 17.204 26.967 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.210 26.489 qs_ot_get_derivative 116 11.6 0.001 0.002 23.293 23.667 make_m2s 4970 13.5 0.096 0.099 20.318 21.296 make_images 4970 14.5 1.921 2.258 20.007 20.985 qs_ot_get_p 127 10.4 0.001 0.001 19.278 19.679 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.806 19.350 apply_single 127 13.6 0.001 0.001 18.806 19.349 ot_diis_step 116 11.6 0.017 0.018 19.299 19.301 cp_fm_upper_to_full 104 14.8 11.466 16.850 11.466 16.850 cp_fm_cholesky_invert 11 10.9 16.067 16.076 16.067 16.076 qs_ot_p2m_diag 82 11.4 0.338 0.388 15.098 15.148 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.277 14.788 sum_up_and_integrate 127 10.3 0.002 0.003 13.837 13.866 integrate_v_rspace 127 11.3 0.003 0.004 13.777 13.809 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.707 13.708 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.566 13.603 calculate_rho_elec 127 8.7 0.171 0.187 13.566 13.602 dbcsr_mm_accdrv_process 61748 16.2 8.562 9.365 12.656 13.118 dbcsr_complete_redistribute 393 12.7 1.503 1.625 9.136 12.938 make_images_data 4970 15.5 0.065 0.072 10.999 12.595 hybrid_alltoall_any 5155 16.4 0.526 2.212 9.659 11.554 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.762 11.552 multiply_cannon_sync_h2d 29820 15.5 10.269 11.141 10.269 11.141 init_scf_run 11 5.9 0.000 0.001 10.999 11.000 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.999 11.000 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.493 10.508 cp_fm_diag_elpa_base 82 14.4 9.532 9.850 10.487 10.502 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.368 10.057 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.724 9.991 mp_alltoall_i22 712 14.1 5.560 9.321 5.560 9.321 pw_transfer 1535 11.6 0.085 0.099 8.879 8.960 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.655 8.743 grid_integrate_task_list 127 12.3 7.445 7.843 7.445 7.843 fft_wrap_pw1pw2_140 519 13.2 1.434 1.469 7.704 7.804 wfi_extrapolate 11 7.9 0.001 0.001 7.689 7.689 cp_fm_cholesky_decompose 22 10.9 7.535 7.620 7.535 7.620 density_rs2pw 127 9.7 0.006 0.006 6.697 6.978 multiply_cannon_metrocomm4 24850 15.5 0.084 0.094 2.828 6.923 mp_irecv_dv 75445 16.2 2.672 6.653 2.672 6.653 calculate_dm_sparse 127 9.5 0.001 0.001 6.335 6.426 fft3d_ps 1281 14.7 2.824 2.924 5.858 5.921 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.596 5.644 grid_collocate_task_list 127 9.7 5.246 5.592 5.246 5.592 mp_alltoall_d11v 2401 14.1 4.913 5.426 4.913 5.426 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.531 4.640 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.512 4.604 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.405 4.407 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.179 4.239 potential_pw2rs 127 12.3 0.023 0.023 4.198 4.213 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.228000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.090909, yerr=23.511910 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/19/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 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.538703E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108613552 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 58969. MP_Allreduce 10950 1171. MP_Sync 86 MP_Alltoall 1700 18828186. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.061 166.926 166.953 qs_mol_dyn_low 1 2.0 0.003 0.003 166.535 166.553 qs_forces 11 3.9 0.004 0.004 166.428 166.431 qs_energies 11 4.9 0.002 0.003 159.013 159.019 scf_env_do_scf 11 5.9 0.001 0.001 141.897 141.909 velocity_verlet 10 3.0 0.009 0.011 109.696 109.700 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 106.376 106.378 dbcsr_multiply_generic 2485 12.5 0.180 0.192 70.994 71.363 qs_scf_new_mos 116 7.6 0.001 0.001 70.260 70.347 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.259 70.346 ot_scf_mini 116 9.6 0.003 0.004 65.899 65.967 multiply_cannon 2485 13.5 0.553 0.583 52.690 55.943 multiply_cannon_loop 2485 14.5 0.797 0.830 49.805 50.496 ot_mini 116 10.6 0.001 0.001 36.947 37.013 init_scf_loop 11 6.9 0.000 0.000 35.372 35.373 prepare_preconditioner 11 7.9 0.000 0.000 31.549 31.586 make_preconditioner 11 8.9 0.000 0.000 31.549 31.586 mp_waitall_1 124680 16.7 24.341 30.462 24.341 30.462 make_full_inverse_cholesky 11 9.9 0.015 0.027 29.373 29.662 rebuild_ks_matrix 127 8.3 0.001 0.001 28.612 28.705 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.611 28.705 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.050 26.130 multiply_cannon_multrec 9940 15.5 10.317 14.488 17.807 20.893 qs_ot_get_derivative 116 11.6 0.001 0.002 20.137 20.202 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.446 19.606 cp_fm_cholesky_invert 11 10.9 17.912 17.918 17.912 17.918 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.855 16.986 apply_single 127 13.6 0.001 0.001 16.855 16.986 ot_diis_step 116 11.6 0.020 0.020 16.743 16.743 qs_ot_get_p 127 10.4 0.001 0.001 16.409 16.486 make_m2s 4970 13.5 0.066 0.070 14.566 15.372 make_images 4970 14.5 2.147 2.584 14.260 15.063 sum_up_and_integrate 127 10.3 0.002 0.002 13.878 13.924 integrate_v_rspace 127 11.3 0.004 0.004 13.818 13.866 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.796 13.825 calculate_rho_elec 127 8.7 0.254 0.264 13.796 13.824 qs_ot_p2m_diag 82 11.4 0.489 0.494 12.738 12.754 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.592 11.593 multiply_cannon_sync_h2d 9940 15.5 10.836 11.172 10.836 11.172 init_scf_run 11 5.9 0.000 0.001 10.273 10.273 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.272 10.273 hybrid_alltoall_any 5155 16.4 0.833 3.744 8.272 9.670 make_images_data 4970 15.5 0.055 0.065 8.401 9.654 pw_transfer 1535 11.6 0.084 0.093 9.091 9.120 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.871 8.905 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.784 8.792 cp_fm_diag_elpa_base 82 14.4 8.553 8.627 8.779 8.788 cp_fm_cholesky_decompose 22 10.9 7.870 7.968 7.870 7.968 grid_integrate_task_list 127 12.3 7.712 7.962 7.712 7.962 fft_wrap_pw1pw2_140 519 13.2 1.790 1.823 7.886 7.927 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.827 7.873 dbcsr_mm_accdrv_process 20590 16.1 3.208 4.390 7.139 7.844 wfi_extrapolate 11 7.9 0.001 0.001 7.308 7.309 multiply_cannon_metrocomm1 9940 15.5 0.029 0.031 4.277 6.997 density_rs2pw 127 9.7 0.005 0.006 6.558 6.939 calculate_dm_sparse 127 9.5 0.001 0.001 6.003 6.081 grid_collocate_task_list 127 9.7 5.519 5.826 5.519 5.826 fft3d_ps 1281 14.7 2.741 2.811 5.628 5.664 dbcsr_complete_redistribute 393 12.7 2.125 2.228 5.284 5.654 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.269 5.270 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.119 5.131 mp_alltoall_d11v 2401 14.1 4.630 4.932 4.630 4.932 mp_allgather_i34 2485 14.5 1.091 4.527 1.091 4.527 potential_pw2rs 127 12.3 0.026 0.026 4.117 4.122 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.023 4.064 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.589 3.915 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.425 3.740 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.694 3.689 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.558 3.631 mp_irecv_dv 28618 15.9 1.655 3.614 1.655 3.614 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.523 3.553 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.454 3.548 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.455 3.468 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=166.953000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1438.272727, yerr=29.845331 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410026932224 0.0% 0.0% 100.0% flops 32 x 32 x 32 1930587799552 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957877121024 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 11444723269632 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019199483904 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019199483904 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 92.803070E+12 0.0% 0.0% 100.0% flops max/rank 11.607223E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705605184 0.0% 0.0% 100.0% number of processed stacks 1948912 0.0% 0.0% 100.0% average stack size 0.0 0.0 3440.7 marketing flops 143.514185E+12 ------------------------------------------------------------------------------- # multiplications 2488 max memory usage/rank 3.074740E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99520 MPI messages size (bytes): total size 1.127523E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.329611E+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 44888 34846277632 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716109087456 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4046 58514. MP_Allreduce 11192 1501. MP_Sync 87 MP_Alltoall 1700 36954293. 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 0.020 0.047 286.444 286.446 qs_mol_dyn_low 1 2.0 0.003 0.003 285.876 285.900 qs_forces 11 3.9 0.005 0.005 285.714 285.719 qs_energies 11 4.9 0.002 0.003 276.963 276.973 scf_env_do_scf 11 5.9 0.001 0.001 254.580 254.586 velocity_verlet 10 3.0 0.013 0.015 207.291 207.308 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 131.000 131.002 init_scf_loop 11 6.9 0.000 0.000 123.309 123.313 prepare_preconditioner 11 7.9 0.000 0.000 118.554 118.573 make_preconditioner 11 8.9 0.000 0.000 118.554 118.573 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.759 115.711 qs_scf_new_mos 116 7.6 0.001 0.001 88.273 88.317 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.273 88.316 ot_scf_mini 116 9.6 0.004 0.004 83.448 83.453 dbcsr_multiply_generic 2488 12.5 0.211 0.222 80.882 81.314 cp_fm_upper_to_full 105 14.8 52.659 75.422 52.659 75.422 multiply_cannon 2488 13.5 0.687 0.767 58.179 59.770 multiply_cannon_loop 2488 14.5 1.027 1.041 54.170 55.382 ot_mini 116 10.6 0.001 0.001 43.381 43.384 dbcsr_complete_redistribute 395 12.7 4.007 4.072 29.703 42.371 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.217 38.955 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.752 36.435 mp_alltoall_i22 714 14.1 21.506 34.172 21.506 34.172 rebuild_ks_matrix 127 8.3 0.001 0.001 33.423 33.428 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.422 33.427 cp_fm_cholesky_invert 11 10.9 33.072 33.078 33.072 33.078 mp_waitall_1 102888 16.8 27.503 31.948 27.503 31.948 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.996 31.007 qs_ot_get_p 127 10.4 0.001 0.001 25.089 25.124 qs_ot_get_derivative 116 11.6 0.002 0.002 24.255 24.261 qs_ot_p2m_diag 83 11.4 0.879 0.885 21.108 21.137 make_m2s 4976 13.5 0.075 0.078 18.286 19.774 multiply_cannon_metrocomm3 9952 15.5 0.024 0.025 18.516 19.703 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.319 19.320 make_images 4976 14.5 3.040 3.230 17.807 19.296 ot_diis_step 116 11.6 0.021 0.022 19.102 19.103 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.456 18.528 apply_single 127 13.6 0.001 0.001 18.456 18.528 multiply_cannon_multrec 9952 15.5 10.194 11.960 17.890 17.972 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.247 16.256 calculate_rho_elec 127 8.7 0.477 0.477 16.246 16.256 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.173 16.174 cp_fm_diag_elpa_base 83 14.4 11.787 13.350 16.169 16.169 sum_up_and_integrate 127 10.3 0.002 0.002 15.794 15.885 integrate_v_rspace 127 11.3 0.004 0.005 15.732 15.824 multiply_cannon_sync_h2d 9952 15.5 14.218 14.272 14.218 14.272 hybrid_alltoall_any 5162 16.4 1.299 3.032 10.585 12.879 make_images_data 4976 15.5 0.063 0.069 10.291 12.438 init_scf_run 11 5.9 0.000 0.001 12.050 12.051 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.050 12.051 pw_transfer 1535 11.6 0.094 0.095 11.082 11.088 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 10.846 10.851 fft_wrap_pw1pw2_140 519 13.2 3.006 3.059 9.685 9.693 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.654 9.660 dbcsr_mm_accdrv_process 20602 16.0 4.248 6.103 7.449 9.314 wfi_extrapolate 11 7.9 0.001 0.001 8.955 8.955 cp_fm_cholesky_decompose 22 10.9 8.846 8.866 8.846 8.866 grid_integrate_task_list 127 12.3 8.494 8.672 8.494 8.672 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.159 8.161 density_rs2pw 127 9.7 0.005 0.006 7.335 7.388 mp_alltoall_d11v 2407 14.1 6.805 6.926 6.805 6.926 calculate_dm_sparse 127 9.5 0.001 0.001 6.687 6.746 grid_collocate_task_list 127 9.7 6.365 6.435 6.365 6.435 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.348 6.398 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.147 6.221 fft3d_ps 1281 14.7 2.829 2.838 6.147 6.177 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.446000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2807.090909, yerr=139.020243 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 1.259848E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 19803376. 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 0.012 0.034 88.782 88.782 qs_energies 1 2.0 0.000 0.000 88.327 88.334 ls_scf 1 3.0 0.000 0.000 87.437 87.443 dbcsr_multiply_generic 111 6.7 0.014 0.015 76.372 76.593 multiply_cannon 111 7.7 0.018 0.021 59.823 61.059 multiply_cannon_loop 111 8.7 0.217 0.238 56.319 57.745 ls_scf_main 1 4.0 0.000 0.000 52.181 52.181 density_matrix_trs4 2 5.0 0.002 0.003 46.618 46.700 ls_scf_init_scf 1 4.0 0.000 0.000 32.228 32.229 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.100 31.153 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.991 29.010 mp_waitall_1 11031 10.9 22.567 27.431 22.567 27.431 multiply_cannon_multrec 2664 9.7 8.153 8.886 15.536 17.204 multiply_cannon_sync_h2d 2664 9.7 13.706 15.546 13.706 15.546 make_m2s 222 7.7 0.008 0.011 13.006 13.464 make_images 222 8.7 0.098 0.109 12.984 13.443 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.506 12.350 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.821 12.345 make_images_data 222 9.7 0.004 0.005 7.567 8.190 dbcsr_mm_accdrv_process 4760 10.4 0.588 0.693 7.000 7.962 hybrid_alltoall_any 227 10.6 0.215 1.827 6.497 7.691 dbcsr_mm_accdrv_process_sort 4760 11.4 6.212 7.123 6.212 7.123 calculate_norms 4752 9.8 5.514 6.183 5.514 6.183 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.026 5.145 compute_matrix_preconditioner 1 6.0 0.000 0.001 4.817 4.821 mp_sum_l 887 5.1 3.002 4.524 3.002 4.524 acc_transpose_blocks 2664 9.7 0.017 0.020 3.846 4.195 acc_transpose_blocks_kernels 2664 10.7 0.034 0.036 3.718 4.059 jit_kernel_transpose 1 13.0 3.684 4.024 3.684 4.024 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.063 3.652 make_images_sizes 222 9.7 0.000 0.000 0.767 3.620 mp_alltoall_i44 222 10.7 0.766 3.620 0.766 3.620 mp_irecv_dv 6231 10.9 2.047 3.620 2.047 3.620 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.221 3.364 arnoldi_extremal 4 6.8 0.000 0.000 3.279 3.307 arnoldi_normal_ev 4 7.8 0.001 0.002 3.278 3.307 build_subspace 16 8.4 0.009 0.012 3.182 3.184 ls_scf_post 1 4.0 0.000 0.000 3.028 3.035 ls_scf_store_result 1 5.0 0.000 0.000 2.846 2.892 dbcsr_special_finalize 555 9.7 0.005 0.006 2.321 2.794 dbcsr_merge_single_wm 555 10.7 0.486 0.626 2.312 2.785 make_images_pack 222 9.7 2.205 2.635 2.207 2.636 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.316 2.558 dbcsr_sort_data 658 11.4 2.084 2.490 2.084 2.490 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.460 2.070 2.462 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.329 2.412 buffer_matrices_ensure_size 222 8.7 1.817 2.178 1.817 2.178 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=88.782000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 2.145309E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.042 90.243 90.244 qs_energies 1 2.0 0.000 0.000 89.797 89.801 ls_scf 1 3.0 0.000 0.000 88.474 88.477 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.665 74.977 multiply_cannon 111 7.7 0.034 0.046 52.816 57.623 ls_scf_main 1 4.0 0.000 0.000 54.945 54.945 multiply_cannon_loop 111 8.7 0.135 0.146 49.936 53.380 density_matrix_trs4 2 5.0 0.002 0.003 49.275 49.508 mp_waitall_1 9105 10.9 20.780 30.563 20.780 30.563 ls_scf_init_scf 1 4.0 0.000 0.000 29.815 29.816 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.630 28.716 multiply_cannon_multrec 1332 9.7 13.354 17.055 22.639 27.454 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.276 26.287 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.497 20.857 make_m2s 222 7.7 0.006 0.008 15.218 15.855 make_images 222 8.7 1.370 1.692 15.187 15.826 dbcsr_mm_accdrv_process 4041 10.4 0.347 0.540 8.885 10.447 dbcsr_mm_accdrv_process_sort 4041 11.4 8.400 9.908 8.400 9.908 make_images_data 222 9.7 0.004 0.005 8.813 9.752 hybrid_alltoall_any 227 10.6 0.542 2.542 8.117 9.636 mp_sum_l 887 5.1 5.160 8.491 5.160 8.491 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.210 7.819 mp_irecv_dv 3311 11.0 3.190 7.761 3.190 7.761 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.938 6.772 calculate_norms 2376 9.8 6.047 6.626 6.047 6.626 multiply_cannon_sync_h2d 1332 9.7 4.935 6.146 4.935 6.146 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.926 5.140 arnoldi_extremal 4 6.8 0.000 0.000 4.633 4.651 arnoldi_normal_ev 4 7.8 0.001 0.004 4.633 4.651 build_subspace 16 8.4 0.014 0.021 4.381 4.385 ls_scf_post 1 4.0 0.000 0.000 3.714 3.718 ls_scf_store_result 1 5.0 0.000 0.000 3.408 3.538 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.132 3.362 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.227 2.750 3.229 mp_allgather_i34 111 8.7 0.867 3.147 0.867 3.147 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.606 2.698 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.114 2.617 dbcsr_data_new 4174 10.1 2.117 2.404 2.117 2.404 make_images_pack 222 9.7 1.823 2.138 1.825 2.140 dbcsr_sort_data 436 11.2 1.831 2.089 1.831 2.089 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.851 1.854 rebuild_ks_matrix 3 7.3 0.000 0.000 1.838 1.841 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.838 1.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.244000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 2.926760E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.044 92.491 92.492 qs_energies 1 2.0 0.005 0.043 91.868 91.937 ls_scf 1 3.0 0.000 0.002 90.407 90.435 dbcsr_multiply_generic 111 6.7 0.016 0.018 75.157 75.402 multiply_cannon 111 7.7 0.036 0.072 52.143 57.128 ls_scf_main 1 4.0 0.001 0.011 56.481 56.486 multiply_cannon_loop 111 8.7 0.117 0.131 49.371 52.830 density_matrix_trs4 2 5.0 0.002 0.007 50.611 50.841 mp_waitall_1 7281 11.0 23.683 32.817 23.683 32.817 ls_scf_init_scf 1 4.0 0.000 0.003 30.202 30.204 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.010 29.089 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.671 26.686 multiply_cannon_multrec 888 9.7 12.614 15.619 21.189 24.344 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.245 22.431 make_m2s 222 7.7 0.006 0.008 16.390 17.177 make_images 222 8.7 1.581 1.854 16.351 17.136 make_images_data 222 9.7 0.004 0.004 9.568 10.579 hybrid_alltoall_any 227 10.6 0.642 2.949 9.085 10.257 dbcsr_mm_accdrv_process 3754 10.4 0.316 0.518 8.100 9.354 mp_sum_l 887 5.1 4.927 8.974 4.927 8.974 dbcsr_mm_accdrv_process_sort 3754 11.4 7.659 8.836 7.659 8.836 multiply_cannon_sync_h2d 888 9.7 6.116 7.086 6.116 7.086 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.480 7.082 mp_irecv_dv 2335 11.1 2.464 7.014 2.464 7.014 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.780 6.950 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.516 6.773 arnoldi_extremal 4 6.8 0.000 0.000 5.100 5.119 arnoldi_normal_ev 4 7.8 0.001 0.005 5.100 5.119 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.736 4.982 build_subspace 16 8.4 0.014 0.020 4.801 4.807 calculate_norms 1584 9.8 4.342 4.718 4.342 4.718 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.447 3.783 ls_scf_post 1 4.0 0.004 0.029 3.724 3.751 mp_allgather_i34 111 8.7 0.893 3.727 0.893 3.727 dbcsr_matrix_vector_mult_local 304 10.0 3.030 3.612 3.033 3.614 ls_scf_store_result 1 5.0 0.000 0.000 3.473 3.546 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.841 2.954 dbcsr_data_new 4116 9.9 2.109 2.454 2.109 2.454 dbcsr_sort_data 325 11.1 1.896 2.194 1.896 2.194 make_images_sizes 222 9.7 0.000 0.000 0.966 2.040 mp_alltoall_i44 222 10.7 0.966 2.040 0.966 2.040 dbcsr_finalize 304 7.8 0.026 0.032 1.605 1.917 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.884 1.886 make_images_pack 222 9.7 1.626 1.879 1.629 1.882 rebuild_ks_matrix 3 7.3 0.000 0.000 1.866 1.868 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.866 1.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.492000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 3.350684E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.045 96.928 96.929 qs_energies 1 2.0 0.000 0.000 96.287 96.300 ls_scf 1 3.0 0.000 0.000 94.636 94.650 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.447 78.700 ls_scf_main 1 4.0 0.000 0.000 58.805 58.806 multiply_cannon 111 7.7 0.042 0.085 51.721 55.614 density_matrix_trs4 2 5.0 0.002 0.003 52.713 52.841 multiply_cannon_loop 111 8.7 0.154 0.169 46.720 49.555 ls_scf_init_scf 1 4.0 0.000 0.000 32.606 32.608 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.402 31.470 mp_waitall_1 6369 11.0 22.933 30.234 22.933 30.234 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.939 28.950 multiply_cannon_multrec 1332 9.7 14.071 16.987 21.977 24.814 make_m2s 222 7.7 0.007 0.007 21.218 22.615 make_images 222 8.7 3.144 3.612 21.167 22.567 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.293 16.635 make_images_data 222 9.7 0.004 0.004 11.893 13.466 hybrid_alltoall_any 227 10.6 0.797 3.774 11.253 13.020 dbcsr_mm_accdrv_process 3641 10.4 0.276 0.479 7.535 9.066 dbcsr_mm_accdrv_process_sort 3641 11.4 7.098 8.572 7.098 8.572 mp_sum_l 887 5.1 3.919 7.143 3.919 7.143 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.089 6.117 mp_irecv_dv 3229 10.9 2.064 6.047 2.064 6.047 multiply_cannon_sync_h2d 1332 9.7 5.472 5.990 5.472 5.990 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.037 5.671 arnoldi_extremal 4 6.8 0.000 0.000 5.223 5.235 arnoldi_normal_ev 4 7.8 0.001 0.005 5.223 5.235 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.581 5.081 build_subspace 16 8.4 0.014 0.021 4.887 4.896 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.507 4.670 calculate_norms 2376 9.8 4.206 4.554 4.206 4.554 mp_allgather_i34 111 8.7 2.120 4.357 2.120 4.357 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.583 3.877 dbcsr_matrix_vector_mult_local 304 10.0 3.209 3.696 3.211 3.698 dbcsr_sort_data 658 11.4 3.082 3.512 3.082 3.512 dbcsr_special_finalize 555 9.7 0.006 0.007 2.826 3.262 dbcsr_merge_single_wm 555 10.7 0.539 0.660 2.817 3.254 ls_scf_post 1 4.0 0.000 0.000 3.225 3.237 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.010 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.966 3.018 dbcsr_data_release 10477 10.7 1.592 2.404 1.592 2.404 dbcsr_finalize 304 7.8 0.049 0.061 1.807 1.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.929000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 4.737044E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.056 92.470 92.471 qs_energies 1 2.0 0.000 0.000 91.720 91.724 ls_scf 1 3.0 0.000 0.000 89.794 89.798 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.424 71.631 ls_scf_main 1 4.0 0.000 0.000 56.974 56.974 multiply_cannon 111 7.7 0.090 0.172 52.844 55.795 multiply_cannon_loop 111 8.7 0.091 0.103 50.233 51.630 density_matrix_trs4 2 5.0 0.002 0.003 50.035 50.115 ls_scf_init_scf 1 4.0 0.000 0.000 29.399 29.402 mp_waitall_1 5436 11.0 24.943 29.293 24.943 29.293 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.164 28.200 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.058 26.067 multiply_cannon_multrec 444 9.7 13.672 16.089 20.747 21.980 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.065 15.964 make_m2s 222 7.7 0.005 0.005 13.798 14.779 make_images 222 8.7 2.038 2.471 13.730 14.709 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.173 13.910 hybrid_alltoall_any 227 10.6 0.801 3.814 8.274 10.086 make_images_data 222 9.7 0.003 0.004 8.521 9.769 multiply_cannon_sync_h2d 444 9.7 6.754 8.307 6.754 8.307 dbcsr_mm_accdrv_process 3003 10.4 0.350 0.393 6.761 7.855 dbcsr_mm_accdrv_process_sort 3003 11.4 6.400 7.462 6.400 7.462 arnoldi_extremal 4 6.8 0.000 0.000 5.854 5.865 arnoldi_normal_ev 4 7.8 0.001 0.005 5.854 5.865 build_subspace 16 8.4 0.015 0.020 5.463 5.474 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.422 4.674 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.196 4.394 dbcsr_matrix_vector_mult_local 304 10.0 3.729 4.193 3.731 4.195 mp_sum_l 887 5.1 2.773 4.160 2.773 4.160 mp_allgather_i34 111 8.7 1.190 3.813 1.190 3.813 calculate_norms 792 9.8 3.630 3.732 3.630 3.732 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.523 3.717 mp_irecv_dv 1241 11.2 1.508 3.661 1.508 3.661 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.502 3.580 make_images_sizes 222 9.7 0.000 0.000 0.889 3.440 mp_alltoall_i44 222 10.7 0.889 3.439 0.889 3.439 ls_scf_post 1 4.0 0.000 0.000 3.421 3.425 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.016 3.320 ls_scf_store_result 1 5.0 0.000 0.000 3.211 3.248 dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.304 dbcsr_data_new 4608 9.7 1.797 2.203 1.797 2.203 dbcsr_merge_all 275 8.9 0.478 0.524 2.055 2.141 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.000 2.001 rebuild_ks_matrix 3 7.3 0.000 0.000 1.968 1.969 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.968 1.969 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.910 1.910 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.471000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3736.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_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 8.881082E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.091 109.040 109.040 qs_energies 1 2.0 0.000 0.000 107.634 107.643 ls_scf 1 3.0 0.000 0.000 104.714 104.722 dbcsr_multiply_generic 111 6.7 0.024 0.028 78.470 78.628 ls_scf_main 1 4.0 0.000 0.000 63.710 63.710 density_matrix_trs4 2 5.0 0.002 0.003 54.799 54.855 multiply_cannon 111 7.7 0.128 0.203 52.225 54.580 multiply_cannon_loop 111 8.7 0.097 0.098 49.139 49.690 ls_scf_init_scf 1 4.0 0.000 0.000 37.225 37.225 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.728 35.751 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 33.045 33.052 mp_waitall_1 4527 11.1 22.269 25.644 22.269 25.644 make_m2s 222 7.7 0.005 0.005 22.623 23.807 make_images 222 8.7 3.580 3.881 22.515 23.698 multiply_cannon_multrec 444 9.7 17.799 18.414 22.433 22.930 hybrid_alltoall_any 227 10.6 1.653 3.611 12.768 15.653 make_images_data 222 9.7 0.003 0.004 13.012 15.224 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.670 14.211 multiply_cannon_sync_h2d 444 9.7 8.795 8.853 8.795 8.853 arnoldi_extremal 4 6.8 0.000 0.000 7.454 7.465 arnoldi_normal_ev 4 7.8 0.002 0.008 7.454 7.465 build_subspace 16 8.4 0.026 0.036 6.898 6.908 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.523 5.692 dbcsr_matrix_vector_mult_local 304 10.0 5.103 5.432 5.106 5.435 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.060 5.157 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.822 5.083 dbcsr_mm_accdrv_process 1814 10.4 0.287 0.354 4.451 4.576 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.484 4.491 dbcsr_mm_accdrv_process_sort 1814 11.4 4.117 4.248 4.117 4.248 acc_transpose_blocks 444 9.7 0.003 0.003 3.539 4.015 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.457 3.933 jit_kernel_transpose 1 13.0 3.451 3.927 3.451 3.927 mp_allgather_i34 111 8.7 1.208 3.878 1.208 3.878 ls_scf_post 1 4.0 0.000 0.000 3.779 3.789 make_images_sizes 222 9.7 0.000 0.000 1.475 3.659 mp_alltoall_i44 222 10.7 1.475 3.659 1.475 3.659 ls_scf_store_result 1 5.0 0.000 0.000 3.502 3.538 calculate_norms 792 9.8 3.227 3.270 3.227 3.270 dbcsr_finalize 304 7.8 0.082 0.089 3.073 3.167 dbcsr_merge_all 275 8.9 0.885 0.924 2.859 2.944 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.891 2.891 dbcsr_complete_redistribute 5 7.6 1.438 1.473 2.741 2.867 matrix_ls_to_qs 2 6.0 0.000 0.000 2.391 2.517 dbcsr_sort_data 325 11.1 2.441 2.492 2.441 2.492 dbcsr_data_new 6591 9.6 1.889 2.393 1.889 2.393 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.382 2.384 rebuild_ks_matrix 3 7.3 0.000 0.000 2.316 2.318 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.316 2.318 dbcsr_new_transposed 4 7.5 0.240 0.250 2.275 2.292 dbcsr_frobenius_norm 74 6.6 2.053 2.129 2.193 2.229 dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.204 dbcsr_add_anytype 103 7.2 0.858 0.891 2.123 2.204 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.040000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6993.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/cd939261d1ab248def8312b6758d454238b76a3d_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.121280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4808414. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.060 238.237 238.239 qs_mol_dyn_low 1 2.0 0.006 0.045 237.186 237.208 qs_forces 5 3.8 0.004 0.006 237.039 237.041 qs_energies 5 4.8 0.002 0.004 234.012 234.042 scf_env_do_scf 5 5.8 0.000 0.001 218.354 218.357 scf_env_do_scf_inner_loop 105 6.6 0.003 0.006 190.620 190.622 qs_scf_new_mos 105 7.6 0.000 0.001 148.624 148.873 qs_scf_loop_do_ot 105 8.6 0.001 0.001 148.624 148.873 ot_scf_mini 105 9.6 0.003 0.003 138.470 138.579 dbcsr_multiply_generic 1445 12.2 0.127 0.135 135.372 135.826 multiply_cannon 1445 13.2 0.276 0.287 115.939 117.811 multiply_cannon_loop 1445 14.2 2.758 2.953 114.102 115.648 velocity_verlet 4 3.0 0.004 0.013 109.609 109.613 ot_mini 105 10.6 0.001 0.001 60.598 60.695 qs_ot_get_p 112 10.4 0.001 0.001 47.782 48.120 multiply_cannon_multrec 69360 15.2 29.904 34.830 39.387 44.464 mp_waitall_1 488190 16.1 36.159 44.250 36.159 44.250 qs_ot_get_derivative 55 11.6 0.001 0.001 38.734 38.894 qs_ot_p2m_diag 40 11.0 0.020 0.030 36.184 36.283 multiply_cannon_metrocomm3 69360 15.2 0.201 0.212 26.380 35.255 multiply_cannon_sync_h2d 69360 15.2 29.247 33.447 29.247 33.447 cp_dbcsr_syevd 40 12.0 0.002 0.002 32.981 32.982 rebuild_ks_matrix 110 8.4 0.000 0.000 29.997 30.172 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.012 29.996 30.171 cp_fm_syevd 40 13.0 0.000 0.001 27.678 27.809 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.592 27.745 init_scf_loop 7 6.6 0.000 0.000 27.698 27.700 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.140 23.418 apply_single 62 13.6 0.000 0.000 23.140 23.418 prepare_preconditioner 7 7.6 0.000 0.000 22.747 22.776 make_preconditioner 7 8.6 0.000 0.000 22.747 22.776 cp_fm_redistribute_end 40 14.0 11.401 22.754 11.407 22.755 cp_fm_syevd_base 40 14.0 11.339 22.692 11.339 22.692 ot_new_cg_direction 55 11.6 0.001 0.001 21.133 21.134 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.843 18.286 calculate_rho_elec 110 8.6 0.030 0.034 17.843 18.285 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.408 15.476 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.846 15.005 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.188 14.292 init_scf_run 5 5.8 0.000 0.000 12.917 12.918 scf_env_initial_rho_setup 5 6.8 0.001 0.002 12.917 12.918 mp_sum_l 4764 12.2 12.238 12.905 12.238 12.905 pw_transfer 1645 12.4 0.079 0.102 12.588 12.860 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.449 12.726 density_rs2pw 110 9.6 0.006 0.007 11.952 12.337 calculate_dm_sparse 110 9.5 0.000 0.001 11.725 11.962 fft_wrap_pw1pw2_240 915 15.0 1.135 1.232 11.010 11.229 qs_vxc_create 110 10.4 0.002 0.003 10.966 11.013 cp_fm_cholesky_invert 7 10.6 10.764 10.773 10.764 10.773 dbcsr_mm_accdrv_process 154766 15.8 5.893 6.306 9.351 10.380 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.094 10.165 check_diag 80 13.5 8.685 8.934 9.816 9.947 fft3d_pb 915 16.0 2.381 2.664 9.234 9.488 acc_transpose_blocks 69360 15.2 0.337 0.367 8.320 8.999 sum_up_and_integrate 60 10.3 0.001 0.002 8.895 8.906 integrate_v_rspace 60 11.3 0.002 0.002 8.878 8.890 transfer_rs2pw 445 10.6 0.007 0.008 8.428 8.833 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 8.456 8.472 multiply_cannon_metrocomm1 69360 15.2 0.097 0.104 4.871 8.267 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.046 8.105 calculate_first_density_matrix 1 7.0 0.000 0.002 7.992 8.013 xc_rho_set_and_dset_create 110 12.4 0.077 0.100 7.662 7.916 xc_vxc_pw_create 60 11.3 0.038 0.050 7.325 7.373 make_m2s 2890 13.2 0.078 0.086 6.734 7.363 make_images 2890 14.2 0.240 0.260 6.628 7.255 make_full_single_inverse 7 9.6 0.001 0.001 7.020 7.050 xc_pw_derive 510 13.4 0.005 0.007 6.675 6.760 mp_alltoall_z22v 2340 17.7 6.308 6.564 6.308 6.564 acc_transpose_blocks_kernels 69360 16.2 0.813 0.879 5.714 6.191 jit_kernel_transpose 5 15.0 4.901 5.338 4.901 5.338 mp_waitany 7680 13.5 4.514 5.153 4.514 5.153 potential_pw2rs 60 12.3 0.003 0.003 5.040 5.057 multiply_cannon_metrocomm4 67915 15.2 0.190 0.211 2.031 5.013 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=238.239000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: cd939261d1ab248def8312b6758d454238b76a3d Summary: empty Status: OK