=== 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: eddef23af3f7f6c41d23d0ba171cfc643ffab15a ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # 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. # # Author: Matthias Krack (03.02.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/01 job id: 45084942 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/02 job id: 45084943 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/03 job id: 45084944 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/04 job id: 45084945 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/05 job id: 45084946 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/06 job id: 45084947 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/07 job id: 45084948 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/08 job id: 45084949 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/09 job id: 45084950 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/10 job id: 45084951 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/11 job id: 45084952 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/12 job id: 45084953 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/13 job id: 45084954 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/14 job id: 45084955 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/15 job id: 45084956 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/16 job id: 45084957 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/17 job id: 45084958 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/18 job id: 45084959 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/19 job id: 45084960 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/20 job id: 45084961 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/21 job id: 45084962 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/22 job id: 45084963 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/23 job id: 45084964 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/24 job id: 45084965 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/25 job id: 45084966 --- 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/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/26 job id: 45084967 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.034 134.519 134.520 farming_run 1 2.0 133.912 133.916 134.490 134.493 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.459573E+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 231 1098811. MP_Allreduce 491 2254389. 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 0.009 0.034 115.343 115.343 qs_energies 1 2.0 0.000 0.000 115.144 115.147 mp2_main 1 3.0 0.000 0.000 113.072 113.076 mp2_gpw_main 1 4.0 0.051 0.058 112.078 112.081 mp2_ri_gpw_compute_in 1 5.0 0.175 0.178 93.116 93.219 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.006 55.398 55.499 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.168 41.703 46.645 get_2c_integrals 1 6.0 0.000 0.001 37.223 37.540 integrate_v_rspace 273 8.0 0.437 0.450 25.073 29.660 pw_transfer 6555 10.6 0.367 0.388 27.368 27.821 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.004 26.286 grid_integrate_task_list 273 9.0 20.900 25.913 20.900 25.913 fft_wrap_pw1pw2_100 2178 12.4 1.223 1.409 23.520 23.811 compute_2c_integrals 1 7.0 0.002 0.003 19.612 19.614 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.938 19.344 mp2_eri_2c_integrate_gpw 1 9.0 2.367 2.436 18.935 19.343 rpa_ri_compute_en 1 5.0 0.001 0.001 18.824 18.887 cp_fm_cholesky_decompose 12 8.2 17.531 17.835 17.531 17.835 cholesky_decomp 1 7.0 0.000 0.000 16.454 16.763 fft3d_s 5443 13.4 16.093 16.222 16.115 16.244 ao_to_mo_and_store_B_mult_1 272 7.0 10.855 15.581 10.855 15.581 calculate_wavefunction 272 8.0 5.457 5.540 12.548 13.189 rpa_num_int 1 6.0 0.000 0.001 10.457 10.467 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.442 10.443 calc_mat_Q 8 8.0 0.000 0.000 9.323 9.407 contract_S_to_Q 8 9.0 0.000 0.000 8.745 8.829 calc_potential_gpw 544 9.5 0.005 0.006 8.297 8.730 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.255 8.539 parallel_gemm_fm 14 9.1 0.000 0.000 8.325 8.409 parallel_gemm_fm_cosma 14 10.1 8.325 8.409 8.325 8.409 potential_pw2rs 545 10.0 0.107 0.109 7.676 8.281 create_integ_mat 1 6.0 0.013 0.028 8.169 8.178 collocate_single_gaussian 272 10.0 0.040 0.042 7.489 7.718 array2fm 1 7.0 0.000 0.000 6.761 7.546 pw_scatter_s 2720 13.7 4.424 4.589 4.424 4.589 pw_gather_s 2722 13.2 3.848 4.252 3.848 4.252 array2fm_buffer_send 1 8.0 2.967 3.173 2.967 3.173 pw_poisson_solve 545 10.5 1.130 1.176 2.208 2.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.077306, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.037 397.532 397.534 farming_run 1 2.0 396.723 396.728 397.497 397.500 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.229124E+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 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 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 0.020 0.052 210.225 210.226 qs_energies 1 2.0 0.000 0.000 209.970 209.990 scf_env_do_scf 1 3.0 0.000 0.000 106.943 106.944 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.031 106.050 rebuild_ks_matrix 4 6.0 0.000 0.000 105.447 105.454 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 105.447 105.454 hfx_ks_matrix 4 8.0 0.001 0.001 105.058 105.062 integrate_four_center 4 9.0 0.144 0.456 105.057 105.061 mp2_main 1 3.0 0.000 0.000 102.733 102.753 mp2_gpw_main 1 4.0 0.032 0.044 101.811 101.831 integrate_four_center_main 4 10.0 0.066 0.393 96.591 99.050 integrate_four_center_bin 264 11.0 96.525 99.020 96.525 99.020 init_scf_loop 1 4.0 0.000 0.000 92.202 92.202 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 75.052 76.168 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.614 55.731 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.158 42.079 47.385 integrate_v_rspace 95 8.0 0.399 0.578 28.461 33.627 pw_transfer 2240 10.6 0.143 0.179 29.967 30.380 ao_to_mo_and_store_B_mult_1 91 7.0 10.849 30.045 10.849 30.045 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.971 29.344 grid_integrate_task_list 95 9.0 23.744 29.093 23.744 29.093 mp2_ri_gpw_compute_en 1 5.0 0.056 0.077 26.611 28.396 fft_wrap_pw1pw2_100 730 12.4 1.306 1.451 26.679 27.151 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.853 1.913 24.854 24.863 get_2c_integrals 1 6.0 0.000 0.000 20.324 20.373 compute_2c_integrals 1 7.0 0.002 0.003 19.307 19.312 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.933 19.173 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.966 18.932 19.172 fft3d_s 1823 13.4 18.436 18.915 18.449 18.927 scf_env_do_scf_inner_loop 4 4.0 0.012 0.596 14.740 14.740 calculate_wavefunction 91 8.0 2.010 2.041 9.735 9.994 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.589 8.772 9.305 potential_pw2rs 186 10.0 0.034 0.036 8.672 9.184 local_gemm 172 8.0 8.218 8.738 8.218 8.738 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.281 8.640 mp2_ri_gpw_compute_en_comm 22 7.0 0.512 0.538 7.838 8.253 calc_potential_gpw 182 9.5 0.002 0.003 7.924 8.172 collocate_single_gaussian 91 10.0 0.017 0.022 7.913 8.141 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.437 6.346 6.437 mp_sendrecv_dm3 2068 8.0 5.838 6.307 5.838 6.307 mp_sync 37 10.5 3.131 6.009 3.131 6.009 pw_gather_s 912 13.2 4.900 5.405 4.900 5.405 pw_scatter_s 910 13.7 3.932 4.210 3.932 4.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.810163, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1516.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 452.874240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 578368. 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 0.022 0.038 52.552 52.554 qs_mol_dyn_low 1 2.0 0.003 0.003 51.896 51.904 qs_forces 11 3.9 0.002 0.002 51.832 51.832 qs_energies 11 4.9 0.001 0.001 50.343 50.357 scf_env_do_scf 11 5.9 0.000 0.001 43.899 43.899 scf_env_do_scf_inner_loop 108 6.5 0.002 0.023 41.806 41.806 dbcsr_multiply_generic 2286 12.5 0.093 0.097 32.331 32.815 qs_scf_new_mos 108 7.5 0.000 0.001 31.689 31.961 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.689 31.960 ot_scf_mini 108 9.5 0.002 0.002 30.073 30.266 multiply_cannon 2286 13.5 0.183 0.191 25.805 27.482 multiply_cannon_loop 2286 14.5 1.449 1.547 25.117 26.838 velocity_verlet 10 3.0 0.001 0.001 25.768 25.768 ot_mini 108 10.5 0.001 0.001 17.928 18.193 qs_ot_get_derivative 108 11.5 0.001 0.002 15.057 15.243 mp_waitall_1 245248 16.5 7.827 14.285 7.827 14.285 multiply_cannon_metrocomm3 54864 15.5 0.069 0.075 5.702 13.123 multiply_cannon_multrec 54864 15.5 4.334 6.715 7.954 11.538 rebuild_ks_matrix 119 8.3 0.000 0.000 7.924 8.071 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.923 8.071 qs_ot_get_p 119 10.4 0.001 0.001 7.640 7.916 multiply_cannon_sync_h2d 54864 15.5 6.040 7.281 6.040 7.281 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.992 7.119 mp_sum_l 7207 12.9 4.591 6.350 4.591 6.350 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.556 6.053 init_scf_run 11 5.9 0.000 0.001 5.238 5.238 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.238 5.238 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.059 5.088 dbcsr_mm_accdrv_process 76910 16.1 1.111 1.811 3.541 5.047 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.495 4.592 sum_up_and_integrate 119 10.3 0.014 0.031 4.547 4.553 integrate_v_rspace 119 11.3 0.002 0.003 4.532 4.542 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.359 4.359 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.176 4.269 calculate_rho_elec 119 8.7 0.012 0.017 4.176 4.268 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.153 4.153 cp_fm_redistribute_end 50 14.0 2.119 4.126 2.126 4.129 cp_fm_diag_elpa_base 50 14.0 1.997 4.018 2.001 4.026 jit_kernel_multiply 13 15.8 2.370 3.148 2.370 3.148 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.902 3.097 apply_single 119 13.6 0.000 0.000 2.902 3.097 calculate_first_density_matrix 1 7.0 0.000 0.000 3.079 3.087 calculate_dm_sparse 119 9.5 0.000 0.001 2.862 2.994 rs_pw_transfer 974 11.9 0.012 0.012 2.753 2.871 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.853 2.855 multiply_cannon_metrocomm1 54864 15.5 0.054 0.060 1.448 2.730 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.587 2.649 ot_diis_step 108 11.5 0.006 0.006 2.627 2.627 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.336 2.388 density_rs2pw 119 9.7 0.004 0.005 2.238 2.378 acc_transpose_blocks 54864 15.5 0.223 0.252 1.806 2.361 grid_integrate_task_list 119 12.3 2.024 2.108 2.024 2.108 wfi_extrapolate 11 7.9 0.001 0.001 2.095 2.095 init_scf_loop 11 6.9 0.000 0.000 2.077 2.077 potential_pw2rs 119 12.3 0.004 0.004 1.898 1.913 pw_transfer 1439 11.6 0.053 0.059 1.797 1.868 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.721 1.795 mp_sum_d 4133 12.0 1.171 1.736 1.171 1.736 make_m2s 4572 13.5 0.054 0.056 1.629 1.676 make_images 4572 14.5 0.133 0.139 1.546 1.593 fft3d_ps 1201 14.6 0.370 0.472 1.491 1.558 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.410 1.427 mp_waitany 12084 13.8 1.249 1.425 1.249 1.425 fft_wrap_pw1pw2_140 487 13.2 0.082 0.097 1.325 1.406 grid_collocate_task_list 119 9.7 1.288 1.360 1.288 1.360 mp_alltoall_d11v 2130 13.8 1.224 1.350 1.224 1.350 acc_transpose_blocks_kernels 54864 16.5 0.239 0.380 0.869 1.213 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.554000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 489.758720E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1030427. 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 0.032 0.063 40.377 40.379 qs_mol_dyn_low 1 2.0 0.003 0.004 40.023 40.031 qs_forces 11 3.9 0.002 0.003 39.960 39.961 qs_energies 11 4.9 0.001 0.005 38.265 38.268 scf_env_do_scf 11 5.9 0.001 0.002 32.391 32.392 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.798 29.799 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.470 22.863 qs_scf_new_mos 108 7.5 0.001 0.001 20.557 20.806 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.556 20.805 ot_scf_mini 108 9.5 0.002 0.003 19.672 19.840 multiply_cannon 2286 13.5 0.208 0.218 17.348 18.825 velocity_verlet 10 3.0 0.002 0.012 18.379 18.380 multiply_cannon_loop 2286 14.5 0.897 0.977 16.257 17.729 ot_mini 108 10.5 0.001 0.001 12.281 12.514 mp_waitall_1 200699 16.5 6.157 11.887 6.157 11.887 multiply_cannon_metrocomm3 27432 15.5 0.069 0.072 4.442 10.475 qs_ot_get_derivative 108 11.5 0.001 0.001 9.818 9.992 multiply_cannon_multrec 27432 15.5 2.044 4.642 6.311 9.290 rebuild_ks_matrix 119 8.3 0.000 0.000 7.252 7.388 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.251 7.388 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.404 6.527 dbcsr_mm_accdrv_process 47894 16.0 3.139 5.466 4.198 6.190 qs_ot_get_p 119 10.4 0.002 0.009 4.574 4.802 init_scf_run 11 5.9 0.000 0.001 4.655 4.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.655 4.655 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.620 4.609 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.192 4.294 apply_single 119 13.6 0.000 0.000 3.192 4.294 sum_up_and_integrate 119 10.3 0.024 0.027 4.232 4.238 integrate_v_rspace 119 11.3 0.002 0.003 4.207 4.215 mp_sum_l 7207 12.9 2.215 4.202 2.215 4.202 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.923 3.954 calculate_rho_elec 119 8.7 0.021 0.024 3.923 3.953 rs_pw_transfer 974 11.9 0.010 0.012 2.641 3.159 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.063 3.083 calculate_first_density_matrix 1 7.0 0.000 0.002 3.034 3.035 multiply_cannon_sync_h2d 27432 15.5 2.189 2.833 2.189 2.833 density_rs2pw 119 9.7 0.004 0.004 2.240 2.773 make_m2s 4572 13.5 0.052 0.055 2.472 2.694 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.633 2.634 make_images 4572 14.5 0.201 0.238 2.384 2.604 init_scf_loop 11 6.9 0.001 0.003 2.572 2.573 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.519 2.522 jit_kernel_multiply 10 16.0 1.007 2.415 1.007 2.415 ot_diis_step 108 11.5 0.010 0.011 2.411 2.412 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.313 2.351 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.297 2.297 cp_fm_redistribute_end 50 14.0 1.162 2.268 1.166 2.270 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.130 2.221 cp_fm_diag_elpa_base 50 14.0 1.072 2.177 1.100 2.215 calculate_dm_sparse 119 9.5 0.000 0.001 2.113 2.195 pw_transfer 1439 11.6 0.065 0.071 2.076 2.117 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.984 2.028 potential_pw2rs 119 12.3 0.006 0.006 1.962 1.973 grid_integrate_task_list 119 12.3 1.832 1.910 1.832 1.910 acc_transpose_blocks 27432 15.5 0.109 0.115 1.336 1.854 fft3d_ps 1201 14.6 0.516 0.567 1.686 1.724 prepare_preconditioner 11 7.9 0.000 0.001 1.562 1.588 make_preconditioner 11 8.9 0.000 0.001 1.562 1.588 fft_wrap_pw1pw2_140 487 13.2 0.079 0.085 1.508 1.550 make_images_data 4572 15.5 0.045 0.051 1.137 1.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.458 1.514 wfi_extrapolate 11 7.9 0.001 0.001 1.476 1.476 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.992 1.454 grid_collocate_task_list 119 9.7 1.232 1.357 1.232 1.357 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.336 1.343 mp_alltoall_d11v 2130 13.8 1.190 1.333 1.190 1.333 mp_allgather_i34 2286 14.5 0.532 1.295 0.532 1.295 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.804 1.229 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.175 1.224 mp_waitany 5720 13.7 0.550 1.096 0.550 1.096 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.145 0.574 1.095 mp_sum_d 4133 12.0 0.612 1.090 0.612 1.090 jit_kernel_transpose 5 15.5 0.622 0.959 0.622 0.959 qs_energies_init_hamiltonians 11 5.9 0.000 0.004 0.954 0.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.905 0.919 multiply_cannon_metrocomm1 27432 15.5 0.032 0.036 0.509 0.890 mp_alltoall_z22v 1201 16.6 0.713 0.814 0.713 0.814 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.609 0.761 0.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.379000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=467.727273, yerr=0.862439 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 522.190848E+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 63497. MP_Allreduce 10075 307. 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 0.017 0.029 34.104 34.106 qs_mol_dyn_low 1 2.0 0.003 0.004 33.785 33.794 qs_forces 11 3.9 0.012 0.068 33.533 33.536 qs_energies 11 4.9 0.002 0.006 31.901 31.908 scf_env_do_scf 11 5.9 0.002 0.011 26.619 26.619 scf_env_do_scf_inner_loop 108 6.5 0.006 0.033 23.830 23.831 dbcsr_multiply_generic 2286 12.5 0.094 0.096 17.215 17.321 velocity_verlet 10 3.0 0.001 0.002 15.668 15.675 qs_scf_new_mos 108 7.5 0.001 0.001 15.475 15.489 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.474 15.488 ot_scf_mini 108 9.5 0.002 0.003 14.747 14.757 multiply_cannon 2286 13.5 0.197 0.204 13.883 14.712 multiply_cannon_loop 2286 14.5 0.630 0.665 13.079 13.899 ot_mini 108 10.5 0.001 0.001 9.213 9.226 qs_ot_get_derivative 108 11.5 0.031 0.076 7.695 7.705 multiply_cannon_multrec 18288 15.5 1.922 2.933 7.210 7.620 rebuild_ks_matrix 119 8.3 0.000 0.000 6.649 6.664 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.028 6.648 6.663 dbcsr_mm_accdrv_process 38222 16.0 4.231 5.811 5.204 6.032 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.894 5.908 mp_waitall_1 158411 16.6 3.010 4.266 3.010 4.266 sum_up_and_integrate 119 10.3 0.033 0.037 4.045 4.062 integrate_v_rspace 119 11.3 0.003 0.007 4.012 4.032 init_scf_run 11 5.9 0.000 0.001 3.975 3.975 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.975 3.975 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.105 3.734 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.604 3.613 calculate_rho_elec 119 8.7 0.031 0.031 3.603 3.613 qs_ot_get_p 119 10.4 0.001 0.001 3.346 3.368 multiply_cannon_metrocomm3 18288 15.5 0.045 0.047 1.755 2.889 init_scf_loop 11 6.9 0.001 0.003 2.763 2.764 rs_pw_transfer 974 11.9 0.010 0.010 2.456 2.714 calculate_first_density_matrix 1 7.0 0.002 0.006 2.692 2.693 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.048 2.374 apply_single 119 13.6 0.000 0.000 2.048 2.374 density_rs2pw 119 9.7 0.004 0.005 2.111 2.369 jit_kernel_multiply 10 16.1 0.921 2.349 0.921 2.349 calculate_dm_sparse 119 9.5 0.000 0.000 2.294 2.306 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.249 2.254 pw_transfer 1439 11.6 0.066 0.072 2.023 2.051 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.986 1.986 make_m2s 4572 13.5 0.045 0.046 1.812 1.966 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.930 1.959 make_images 4572 14.5 0.191 0.204 1.727 1.879 grid_integrate_task_list 119 12.3 1.802 1.876 1.802 1.876 potential_pw2rs 119 12.3 0.007 0.008 1.820 1.840 prepare_preconditioner 11 7.9 0.000 0.000 1.758 1.761 make_preconditioner 11 8.9 0.000 0.001 1.758 1.761 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.730 1.740 cp_fm_diag_elpa_base 50 14.0 1.705 1.716 1.727 1.737 make_full_inverse_cholesky 11 9.9 0.001 0.004 1.610 1.696 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.660 1.665 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.649 1.651 fft3d_ps 1201 14.6 0.527 0.544 1.608 1.639 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.568 1.575 multiply_cannon_sync_h2d 18288 15.5 1.393 1.565 1.393 1.565 fft_wrap_pw1pw2_140 487 13.2 0.091 0.097 1.488 1.517 acc_transpose_blocks 18288 15.5 0.076 0.077 1.280 1.514 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.505 1.510 mp_sum_l 7207 12.9 1.141 1.492 1.141 1.492 ot_diis_step 108 11.5 0.011 0.011 1.490 1.490 grid_collocate_task_list 119 9.7 1.216 1.384 1.216 1.384 wfi_extrapolate 11 7.9 0.001 0.001 1.177 1.177 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.066 1.071 acc_transpose_blocks_kernels 18288 16.5 0.209 0.216 0.841 1.068 make_images_data 4572 15.5 0.045 0.049 0.815 0.981 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.900 0.922 mp_waitany 9880 13.7 0.610 0.894 0.610 0.894 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.704 0.894 rs_pw_transfer_RS2PW_140 130 11.5 0.121 0.137 0.589 0.854 jit_kernel_transpose 5 15.6 0.631 0.852 0.631 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.827 0.828 mp_alltoall_z22v 1201 16.6 0.643 0.752 0.643 0.752 cp_fm_cholesky_invert 11 10.9 0.744 0.747 0.744 0.747 mp_alltoall_d11v 2130 13.8 0.664 0.747 0.664 0.747 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.655 0.725 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.106000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.545455, yerr=1.437399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 556.433408E+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 63496. MP_Allreduce 10074 349. 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 0.016 0.032 36.934 36.936 qs_mol_dyn_low 1 2.0 0.003 0.004 36.751 36.756 qs_forces 11 3.9 0.002 0.002 36.317 36.318 qs_energies 11 4.9 0.001 0.004 34.585 34.590 scf_env_do_scf 11 5.9 0.001 0.002 28.687 28.689 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.232 25.232 dbcsr_multiply_generic 2286 12.5 0.098 0.101 19.018 19.126 velocity_verlet 10 3.0 0.001 0.001 18.193 18.195 qs_scf_new_mos 108 7.5 0.001 0.001 16.564 16.613 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.563 16.613 multiply_cannon 2286 13.5 0.226 0.265 15.389 15.782 ot_scf_mini 108 9.5 0.003 0.004 15.623 15.673 multiply_cannon_loop 2286 14.5 0.934 0.965 14.429 14.712 ot_mini 108 10.5 0.001 0.001 9.528 9.591 multiply_cannon_multrec 27432 15.5 2.332 3.034 8.775 9.325 qs_ot_get_derivative 108 11.5 0.001 0.002 7.726 7.778 dbcsr_mm_accdrv_process 47916 15.9 5.262 7.187 6.350 7.616 rebuild_ks_matrix 119 8.3 0.000 0.000 6.713 6.768 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.712 6.767 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.963 6.011 init_scf_run 11 5.9 0.000 0.001 4.519 4.520 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.519 4.519 sum_up_and_integrate 119 10.3 0.036 0.039 3.922 3.930 integrate_v_rspace 119 11.3 0.003 0.003 3.885 3.894 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.638 3.668 calculate_rho_elec 119 8.7 0.040 0.046 3.638 3.667 qs_ot_get_p 119 10.4 0.001 0.001 3.482 3.555 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.089 3.495 init_scf_loop 11 6.9 0.001 0.002 3.433 3.434 calculate_first_density_matrix 1 7.0 0.001 0.003 2.959 2.961 mp_waitall_1 137007 16.6 2.253 2.955 2.253 2.955 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.583 2.606 prepare_preconditioner 11 7.9 0.000 0.000 2.571 2.579 make_preconditioner 11 8.9 0.000 0.001 2.571 2.579 make_full_inverse_cholesky 11 9.9 0.004 0.028 2.181 2.507 rs_pw_transfer 974 11.9 0.009 0.010 2.130 2.326 make_m2s 4572 13.5 0.055 0.056 2.201 2.303 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.252 2.265 density_rs2pw 119 9.7 0.004 0.005 2.049 2.240 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.190 2.199 make_images 4572 14.5 0.271 0.331 2.093 2.194 pw_transfer 1439 11.6 0.066 0.071 2.140 2.181 calculate_dm_sparse 119 9.5 0.000 0.000 2.118 2.175 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.042 2.174 apply_single 119 13.6 0.000 0.000 2.042 2.174 jit_kernel_multiply 10 15.7 1.027 2.125 1.027 2.125 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.047 2.093 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.937 1.963 grid_integrate_task_list 119 12.3 1.817 1.884 1.817 1.884 acc_transpose_blocks 27432 15.5 0.113 0.116 1.751 1.876 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.868 1.868 ot_diis_step 108 11.5 0.012 0.012 1.762 1.762 fft3d_ps 1201 14.6 0.562 0.616 1.720 1.757 fft_wrap_pw1pw2_140 487 13.2 0.089 0.097 1.677 1.727 potential_pw2rs 119 12.3 0.008 0.010 1.676 1.681 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.610 1.619 cp_fm_diag_elpa_base 50 14.0 1.574 1.591 1.607 1.616 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.963 1.552 wfi_extrapolate 11 7.9 0.022 0.171 1.502 1.502 grid_collocate_task_list 119 9.7 1.222 1.378 1.222 1.378 mp_sum_l 7207 12.9 1.007 1.315 1.007 1.315 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.300 1.310 acc_transpose_blocks_kernels 27432 16.5 0.295 0.397 1.126 1.241 dbcsr_complete_redistribute 329 12.2 0.120 0.147 0.921 1.225 cp_fm_upper_to_full 72 14.2 0.818 1.168 0.818 1.168 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.108 1.128 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.110 1.111 multiply_cannon_sync_h2d 27432 15.5 0.989 1.070 0.989 1.070 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.715 1.010 jit_kernel_transpose 5 15.6 0.831 0.966 0.831 0.966 make_images_data 4572 15.5 0.045 0.049 0.844 0.964 mp_alltoall_d11v 2130 13.8 0.755 0.953 0.755 0.953 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.740 0.904 mp_alltoall_i22 627 13.8 0.579 0.902 0.579 0.902 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.791 0.872 multiply_cannon_metrocomm1 27432 15.5 0.034 0.036 0.404 0.853 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.840 0.846 mp_alltoall_z22v 1201 16.6 0.740 0.783 0.740 0.783 cp_fm_cholesky_invert 11 10.9 0.762 0.766 0.762 0.766 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.936000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.454545, yerr=2.387986 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 609.501184E+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 63495. MP_Allreduce 10074 348. 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 0.030 0.039 29.077 29.078 qs_mol_dyn_low 1 2.0 0.003 0.003 28.644 28.651 qs_forces 11 3.9 0.003 0.004 28.487 28.488 qs_energies 11 4.9 0.001 0.001 26.763 26.765 scf_env_do_scf 11 5.9 0.000 0.001 21.856 21.856 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.221 19.221 velocity_verlet 10 3.0 0.001 0.001 14.705 14.714 dbcsr_multiply_generic 2286 12.5 0.090 0.094 12.334 12.470 qs_scf_new_mos 108 7.5 0.001 0.001 11.107 11.129 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.106 11.128 ot_scf_mini 108 9.5 0.002 0.002 10.438 10.463 multiply_cannon 2286 13.5 0.229 0.239 9.814 10.143 multiply_cannon_loop 2286 14.5 0.328 0.340 8.925 9.198 multiply_cannon_multrec 9144 15.5 1.595 1.825 5.840 6.087 rebuild_ks_matrix 119 8.3 0.000 0.000 6.050 6.073 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.050 6.072 ot_mini 108 10.5 0.001 0.001 5.891 5.920 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.389 5.409 qs_ot_get_derivative 108 11.5 0.003 0.015 4.613 4.636 dbcsr_mm_accdrv_process 12550 15.8 3.048 4.136 4.144 4.215 sum_up_and_integrate 119 10.3 0.039 0.042 3.716 3.721 integrate_v_rspace 119 11.3 0.003 0.003 3.677 3.683 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.608 3.614 calculate_rho_elec 119 8.7 0.060 0.061 3.607 3.613 init_scf_run 11 5.9 0.000 0.001 3.441 3.442 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.441 3.441 qs_ot_get_p 119 10.4 0.001 0.001 2.789 2.835 init_scf_loop 11 6.9 0.000 0.000 2.615 2.617 calculate_first_density_matrix 1 7.0 0.000 0.000 2.278 2.279 pw_transfer 1439 11.6 0.066 0.069 2.187 2.197 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.093 2.104 density_rs2pw 119 9.7 0.004 0.004 1.938 2.083 mp_waitall_1 115863 16.7 1.611 2.070 1.611 2.070 grid_integrate_task_list 119 12.3 1.845 1.922 1.845 1.922 make_m2s 4572 13.5 0.034 0.035 1.713 1.867 prepare_preconditioner 11 7.9 0.000 0.000 1.853 1.857 make_preconditioner 11 8.9 0.000 0.000 1.853 1.857 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.849 1.852 rs_pw_transfer 974 11.9 0.008 0.008 1.709 1.837 calculate_dm_sparse 119 9.5 0.000 0.000 1.791 1.810 make_images 4572 14.5 0.268 0.301 1.624 1.777 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.741 1.767 fft3d_ps 1201 14.6 0.566 0.577 1.751 1.759 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.730 1.743 jit_kernel_multiply 9 15.8 1.058 1.659 1.058 1.659 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.655 1.655 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.653 1.654 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.543 1.566 potential_pw2rs 119 12.3 0.010 0.010 1.441 1.444 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.426 1.435 grid_collocate_task_list 119 9.7 1.271 1.391 1.271 1.391 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.361 1.368 cp_fm_diag_elpa_base 50 14.0 1.333 1.350 1.359 1.366 ot_diis_step 108 11.5 0.013 0.013 1.263 1.263 qs_energies_init_hamiltonians 11 5.9 0.004 0.005 1.235 1.235 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.214 1.220 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.147 1.176 apply_single 119 13.6 0.000 0.000 1.147 1.176 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.119 1.132 wfi_extrapolate 11 7.9 0.001 0.001 1.112 1.113 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.766 0.999 cp_fm_cholesky_invert 11 10.9 0.963 0.967 0.963 0.967 make_images_data 4572 15.5 0.039 0.042 0.787 0.965 acc_transpose_blocks 9144 15.5 0.038 0.039 0.944 0.955 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.921 mp_alltoall_d11v 2130 13.8 0.770 0.880 0.770 0.880 multiply_cannon_sync_h2d 9144 15.5 0.705 0.787 0.705 0.787 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.785 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.466 0.756 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.685 0.735 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.717 0.727 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.704 0.712 mp_alltoall_z22v 1201 16.6 0.632 0.682 0.632 0.682 mp_allgather_i34 2286 14.5 0.222 0.621 0.222 0.621 dbcsr_complete_redistribute 329 12.2 0.212 0.241 0.586 0.619 yz_to_x 606 15.1 0.265 0.276 0.593 0.609 jit_kernel_transpose 5 15.6 0.588 0.594 0.588 0.594 x_to_yz 595 16.2 0.276 0.289 0.581 0.587 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.078000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=573.454545, yerr=6.813938 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 744.660992E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 42.198 42.199 qs_mol_dyn_low 1 2.0 0.003 0.003 41.975 41.985 qs_forces 11 3.9 0.002 0.002 41.904 41.908 qs_energies 11 4.9 0.001 0.001 39.899 39.902 scf_env_do_scf 11 5.9 0.001 0.001 33.758 33.758 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 25.797 25.798 velocity_verlet 10 3.0 0.001 0.001 23.686 23.692 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.537 17.718 qs_scf_new_mos 108 7.5 0.001 0.001 15.820 15.920 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.819 15.920 ot_scf_mini 108 9.5 0.002 0.002 14.736 14.838 multiply_cannon 2286 13.5 0.306 0.315 13.689 14.594 multiply_cannon_loop 2286 14.5 0.343 0.350 12.420 13.367 ot_mini 108 10.5 0.001 0.001 8.821 8.939 multiply_cannon_multrec 9144 15.5 3.400 4.863 8.600 8.697 init_scf_loop 11 6.9 0.000 0.000 7.931 7.933 rebuild_ks_matrix 119 8.3 0.000 0.000 7.434 7.579 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.434 7.579 prepare_preconditioner 11 7.9 0.000 0.000 6.948 6.962 make_preconditioner 11 8.9 0.000 0.000 6.948 6.962 qs_ot_get_derivative 108 11.5 0.001 0.001 6.802 6.904 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.725 6.857 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.477 6.838 dbcsr_mm_accdrv_process 12550 15.8 4.137 5.664 5.078 6.415 cp_fm_upper_to_full 72 14.2 3.212 4.626 3.212 4.626 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.349 4.382 calculate_rho_elec 119 8.7 0.118 0.121 4.349 4.382 sum_up_and_integrate 119 10.3 0.066 0.067 4.099 4.105 integrate_v_rspace 119 11.3 0.004 0.004 4.033 4.041 init_scf_run 11 5.9 0.000 0.001 3.792 3.792 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.791 3.792 mp_waitall_1 94719 16.7 2.411 3.394 2.411 3.394 qs_ot_get_p 119 10.4 0.001 0.001 3.187 3.324 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.512 2.946 pw_transfer 1439 11.6 0.069 0.069 2.867 2.874 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.011 2.870 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.768 2.776 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.701 2.543 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.192 2.449 apply_single 119 13.6 0.000 0.000 2.191 2.448 make_m2s 4572 13.5 0.038 0.038 2.272 2.446 fft3d_ps 1201 14.6 0.599 0.607 2.391 2.397 mp_alltoall_i22 627 13.8 1.505 2.377 1.505 2.377 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.323 2.332 calculate_first_density_matrix 1 7.0 0.000 0.000 2.317 2.331 make_images 4572 14.5 0.356 0.389 2.150 2.324 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.466 2.302 calculate_dm_sparse 119 9.5 0.000 0.000 2.273 2.285 density_rs2pw 119 9.7 0.004 0.004 2.259 2.278 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.366 2.257 qs_energies_init_hamiltonians 11 5.9 0.322 0.323 2.084 2.088 grid_integrate_task_list 119 12.3 2.055 2.065 2.055 2.065 ot_diis_step 108 11.5 0.014 0.015 1.993 1.993 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.933 1.934 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.929 1.929 mp_sum_l 7207 12.9 1.033 1.742 1.033 1.742 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.685 1.737 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.661 1.662 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.610 1.634 rs_pw_transfer 974 11.9 0.009 0.010 1.501 1.524 grid_collocate_task_list 119 9.7 1.487 1.501 1.487 1.501 jit_kernel_multiply 8 15.5 0.914 1.500 0.914 1.500 potential_pw2rs 119 12.3 0.014 0.015 1.491 1.493 cp_fm_cholesky_invert 11 10.9 1.458 1.462 1.458 1.462 wfi_extrapolate 11 7.9 0.001 0.001 1.394 1.394 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.373 1.373 cp_fm_diag_elpa_base 50 14.0 1.227 1.280 1.372 1.372 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.338 1.349 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.114 1.321 make_images_data 4572 15.5 0.043 0.047 1.046 1.271 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.136 1.157 mp_alltoall_d11v 2130 13.8 1.127 1.156 1.127 1.156 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.099 1.118 multiply_cannon_sync_h2d 9144 15.5 1.041 1.046 1.041 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.983 1.030 yz_to_x 606 15.1 0.460 0.469 0.964 0.975 qs_create_task_list 11 7.9 0.001 0.001 0.936 0.950 generate_qs_task_list 11 8.9 0.369 0.388 0.936 0.949 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.920 0.933 acc_transpose_blocks 9144 15.5 0.038 0.039 0.911 0.923 mp_alltoall_z22v 1201 16.6 0.841 0.877 0.841 0.877 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.199000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.181818, yerr=13.690197 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 501.075968E+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 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1386274. 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 0.018 0.049 82.969 82.970 qs_mol_dyn_low 1 2.0 0.003 0.003 82.658 82.668 qs_forces 11 3.9 0.004 0.011 82.585 82.586 qs_energies 11 4.9 0.008 0.055 79.329 79.343 scf_env_do_scf 11 5.9 0.001 0.001 69.902 69.911 scf_env_do_scf_inner_loop 99 6.5 0.008 0.041 64.248 64.249 dbcsr_multiply_generic 2055 12.4 0.105 0.107 50.713 51.130 qs_scf_new_mos 99 7.5 0.000 0.001 46.672 46.802 qs_scf_loop_do_ot 99 8.5 0.001 0.008 46.672 46.802 ot_scf_mini 99 9.5 0.003 0.008 44.346 44.441 multiply_cannon 2055 13.4 0.183 0.188 42.431 43.272 velocity_verlet 10 3.0 0.001 0.002 42.802 42.802 multiply_cannon_loop 2055 14.4 1.496 1.539 41.440 42.364 ot_mini 99 10.5 0.001 0.001 26.060 26.154 qs_ot_get_derivative 99 11.5 0.001 0.001 19.301 19.404 multiply_cannon_multrec 49320 15.4 12.485 13.233 17.388 18.077 rebuild_ks_matrix 110 8.3 0.000 0.001 14.759 14.932 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.759 14.932 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.962 13.130 mp_waitall_1 220248 16.4 10.666 11.590 10.666 11.590 multiply_cannon_sync_h2d 49320 15.4 10.373 10.947 10.373 10.947 qs_ot_get_p 110 10.4 0.001 0.002 9.812 10.158 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.422 7.997 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.188 7.777 apply_single 110 13.6 0.000 0.001 7.188 7.776 multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.380 7.535 init_scf_run 11 5.9 0.000 0.001 7.391 7.391 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.390 7.391 sum_up_and_integrate 110 10.3 0.038 0.055 7.195 7.212 integrate_v_rspace 110 11.3 0.003 0.005 7.157 7.186 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.888 7.010 calculate_rho_elec 110 8.6 0.021 0.026 6.887 7.009 qs_ot_p2m_diag 48 11.0 0.039 0.226 6.624 6.820 ot_diis_step 99 11.5 0.005 0.006 6.560 6.560 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.807 5.807 init_scf_loop 11 6.9 0.001 0.003 5.626 5.632 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.280 5.351 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.231 5.257 cp_fm_diag_elpa_base 48 14.0 5.217 5.243 5.229 5.255 dbcsr_mm_accdrv_process 87628 16.1 1.903 1.976 4.777 5.177 mp_sum_l 6514 12.8 3.954 4.671 3.954 4.671 rs_pw_transfer 902 11.9 0.012 0.013 3.897 4.547 density_rs2pw 110 9.6 0.004 0.005 3.668 4.333 wfi_extrapolate 11 7.9 0.001 0.001 4.042 4.042 make_m2s 4110 13.4 0.061 0.065 3.872 4.001 calculate_dm_sparse 110 9.5 0.000 0.001 3.818 3.925 make_images 4110 14.4 0.177 0.193 3.776 3.908 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.860 3.865 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.412 3.680 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.500 3.562 pw_transfer 1331 11.6 0.055 0.069 3.334 3.398 grid_integrate_task_list 110 12.3 3.239 3.396 3.239 3.396 prepare_preconditioner 11 7.9 0.000 0.000 3.351 3.363 make_preconditioner 11 8.9 0.000 0.001 3.351 3.363 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.246 3.313 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.184 3.253 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.131 3.180 calculate_first_density_matrix 1 7.0 0.001 0.005 3.067 3.072 fft3d_ps 1111 14.6 0.776 0.882 2.772 2.828 fft_wrap_pw1pw2_140 451 13.1 0.171 0.190 2.754 2.825 mp_waitany 14300 13.8 1.964 2.780 1.964 2.780 jit_kernel_multiply 13 15.9 2.597 2.769 2.597 2.769 potential_pw2rs 110 12.3 0.006 0.007 2.711 2.737 mp_alltoall_d11v 2046 13.8 2.093 2.543 2.093 2.543 acc_transpose_blocks 49320 15.4 0.211 0.219 2.297 2.370 grid_collocate_task_list 110 9.6 2.106 2.357 2.106 2.357 mp_sum_d 3887 11.9 1.711 2.255 1.711 2.255 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.940 1.959 make_images_data 4110 15.4 0.042 0.045 1.767 1.910 cp_fm_cholesky_invert 11 10.9 1.832 1.836 1.832 1.836 hybrid_alltoall_any 4261 16.3 0.082 0.478 1.539 1.792 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.765 1.786 rs_pw_transfer_RS2PW_140 121 11.5 0.167 0.174 1.023 1.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.970000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.454545, yerr=1.970862 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 588.038144E+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 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2462973. 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 0.044 0.054 71.266 71.268 qs_mol_dyn_low 1 2.0 0.003 0.003 70.804 70.814 qs_forces 11 3.9 0.003 0.003 70.731 70.732 qs_energies 11 4.9 0.001 0.001 67.384 67.388 scf_env_do_scf 11 5.9 0.000 0.001 58.306 58.309 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 50.348 50.349 dbcsr_multiply_generic 2055 12.4 0.115 0.119 38.793 38.997 velocity_verlet 10 3.0 0.001 0.001 36.767 36.768 qs_scf_new_mos 99 7.5 0.001 0.001 33.870 34.052 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.869 34.051 multiply_cannon 2055 13.4 0.221 0.242 32.059 33.365 ot_scf_mini 99 9.5 0.003 0.003 32.199 32.369 multiply_cannon_loop 2055 14.4 0.925 0.953 30.743 31.676 ot_mini 99 10.5 0.001 0.001 18.779 18.958 multiply_cannon_multrec 24660 15.4 7.599 9.789 14.282 16.326 rebuild_ks_matrix 110 8.3 0.000 0.000 13.907 14.023 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.907 14.022 qs_ot_get_derivative 99 11.5 0.001 0.002 12.972 13.142 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.262 12.354 mp_waitall_1 176588 16.5 8.079 10.443 8.079 10.443 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.642 8.494 multiply_cannon_sync_h2d 24660 15.4 7.075 8.308 7.075 8.308 init_scf_loop 11 6.9 0.000 0.000 7.918 7.919 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.509 7.213 apply_single 110 13.6 0.000 0.001 6.509 7.212 dbcsr_mm_accdrv_process 52282 16.1 4.712 6.236 6.522 7.057 qs_ot_get_p 110 10.4 0.001 0.001 6.762 6.986 init_scf_run 11 5.9 0.000 0.001 6.720 6.721 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.720 6.720 sum_up_and_integrate 110 10.3 0.054 0.063 6.685 6.701 integrate_v_rspace 110 11.3 0.003 0.003 6.630 6.652 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.266 6.276 calculate_rho_elec 110 8.6 0.040 0.048 6.265 6.275 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.189 5.909 prepare_preconditioner 11 7.9 0.000 0.000 5.831 5.853 make_preconditioner 11 8.9 0.000 0.000 5.831 5.853 ot_diis_step 99 11.5 0.010 0.010 5.753 5.754 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.415 5.586 qs_ot_p2m_diag 48 11.0 0.029 0.045 4.822 4.843 make_m2s 4110 13.4 0.057 0.059 4.242 4.696 make_images 4110 14.4 0.402 0.447 4.133 4.584 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.387 4.387 density_rs2pw 110 9.6 0.004 0.005 3.410 3.983 pw_transfer 1331 11.6 0.066 0.076 3.763 3.906 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.805 3.806 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.656 3.802 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.780 3.790 cp_fm_diag_elpa_base 48 14.0 3.732 3.755 3.778 3.787 rs_pw_transfer 902 11.9 0.012 0.014 3.067 3.652 wfi_extrapolate 11 7.9 0.001 0.001 3.583 3.584 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.473 3.509 grid_integrate_task_list 110 12.3 3.151 3.360 3.151 3.360 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.230 3.325 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.052 3.202 fft3d_ps 1111 14.6 1.109 1.339 3.004 3.142 calculate_first_density_matrix 1 7.0 0.000 0.000 3.031 3.034 calculate_dm_sparse 110 9.5 0.001 0.001 2.982 3.010 cp_fm_cholesky_invert 11 10.9 2.774 2.781 2.774 2.781 make_images_data 4110 15.4 0.046 0.050 2.288 2.742 hybrid_alltoall_any 4261 16.3 0.103 0.445 1.997 2.659 mp_sum_l 6514 12.8 1.867 2.600 1.867 2.600 potential_pw2rs 110 12.3 0.008 0.008 2.510 2.523 grid_collocate_task_list 110 9.6 2.058 2.476 2.058 2.476 jit_kernel_multiply 10 16.2 1.456 2.361 1.456 2.361 mp_alltoall_d11v 2046 13.8 1.706 2.038 1.706 2.038 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.971 1.987 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.851 1.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.811 1.829 mp_waitany 10164 13.8 1.209 1.759 1.209 1.759 acc_transpose_blocks 24660 15.4 0.112 0.118 1.613 1.732 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.771 1.713 mp_allgather_i34 2055 14.4 0.639 1.630 0.639 1.630 mp_irecv_dv 57340 16.2 0.646 1.593 0.646 1.593 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.543 1.553 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.216 0.938 1.518 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.476 dbcsr_complete_redistribute 325 12.2 0.241 0.308 1.158 1.433 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.268000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.272727, yerr=6.239040 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 658.657280E+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 66428. MP_Allreduce 9694 567. 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 0.201 0.609 63.124 63.126 qs_mol_dyn_low 1 2.0 0.003 0.006 62.104 62.114 qs_forces 11 3.9 0.003 0.005 62.032 62.034 qs_energies 11 4.9 0.002 0.005 58.821 58.825 scf_env_do_scf 11 5.9 0.001 0.002 50.404 50.404 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.471 41.472 velocity_verlet 10 3.0 0.001 0.002 33.360 33.362 dbcsr_multiply_generic 2055 12.4 0.107 0.112 29.424 29.666 qs_scf_new_mos 99 7.5 0.001 0.001 26.188 26.289 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.187 26.289 ot_scf_mini 99 9.5 0.003 0.004 24.948 25.071 multiply_cannon 2055 13.4 0.213 0.230 22.857 23.857 multiply_cannon_loop 2055 14.4 0.616 0.629 21.580 22.540 ot_mini 99 10.5 0.001 0.001 14.391 14.511 rebuild_ks_matrix 110 8.3 0.000 0.000 12.554 12.686 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.553 12.686 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.070 11.191 multiply_cannon_multrec 16440 15.4 4.005 5.054 10.126 11.077 mp_waitall_1 139946 16.5 7.238 10.260 7.238 10.260 qs_ot_get_derivative 99 11.5 0.002 0.010 9.933 10.055 init_scf_loop 11 6.9 0.001 0.003 8.896 8.897 multiply_cannon_metrocomm3 16440 15.4 0.044 0.046 4.543 7.365 prepare_preconditioner 11 7.9 0.000 0.000 7.060 7.077 make_preconditioner 11 8.9 0.000 0.001 7.059 7.077 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.396 6.752 sum_up_and_integrate 110 10.3 0.061 0.062 6.695 6.709 integrate_v_rspace 110 11.3 0.003 0.003 6.634 6.648 dbcsr_mm_accdrv_process 34862 16.1 4.803 5.414 5.976 6.277 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.244 6.257 calculate_rho_elec 110 8.6 0.059 0.059 6.244 6.257 init_scf_run 11 5.9 0.000 0.001 5.911 5.911 scf_env_initial_rho_setup 11 6.9 0.006 0.046 5.911 5.911 qs_ot_get_p 110 10.4 0.001 0.001 5.750 5.876 apply_preconditioner_dbcsr 110 12.6 0.001 0.010 5.159 5.717 apply_single 110 13.6 0.000 0.000 5.158 5.716 make_m2s 4110 13.4 0.050 0.051 4.205 4.628 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.697 4.527 make_images 4110 14.4 0.394 0.511 4.091 4.514 density_rs2pw 110 9.6 0.004 0.005 3.313 4.493 ot_diis_step 99 11.5 0.011 0.018 4.427 4.428 multiply_cannon_sync_h2d 16440 15.4 3.704 4.330 3.704 4.330 rs_pw_transfer 902 11.9 0.011 0.012 2.950 4.087 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.072 4.080 pw_transfer 1331 11.6 0.066 0.074 3.773 3.781 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.715 3.715 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.666 3.677 grid_integrate_task_list 110 12.3 3.165 3.400 3.165 3.400 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.142 3.150 cp_fm_diag_elpa_base 48 14.0 3.071 3.102 3.139 3.148 fft_wrap_pw1pw2_140 451 13.1 0.213 0.219 3.114 3.123 wfi_extrapolate 11 7.9 0.001 0.002 3.031 3.031 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.020 3.022 fft3d_ps 1111 14.6 1.092 1.108 2.963 2.974 make_images_data 4110 15.4 0.043 0.048 2.388 2.896 mp_sum_l 6514 12.8 2.078 2.847 2.078 2.847 cp_fm_cholesky_invert 11 10.9 2.818 2.823 2.818 2.823 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.156 2.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.678 2.720 calculate_first_density_matrix 1 7.0 0.001 0.003 2.633 2.635 calculate_dm_sparse 110 9.5 0.001 0.001 2.511 2.546 grid_collocate_task_list 110 9.6 2.080 2.480 2.080 2.480 potential_pw2rs 110 12.3 0.010 0.010 2.441 2.449 mp_waitany 17072 13.8 1.261 2.445 1.261 2.445 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.375 2.441 mp_alltoall_d11v 2046 13.8 1.883 2.321 1.883 2.321 multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.857 2.262 mp_irecv_dv 48980 15.7 0.787 2.138 0.787 2.138 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.182 0.923 2.050 qs_energies_init_hamiltonians 11 5.9 0.002 0.009 2.046 2.047 dbcsr_complete_redistribute 325 12.2 0.319 0.347 1.496 1.952 jit_kernel_multiply 8 16.4 0.782 1.901 0.782 1.901 cp_fm_upper_to_full 70 14.2 1.396 1.763 1.396 1.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.685 1.700 cp_fm_cholesky_decompose 22 10.9 1.669 1.688 1.669 1.688 mp_allgather_i34 2055 14.4 0.600 1.627 0.600 1.627 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.469 1.483 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.996 1.444 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.367 1.444 rs_gather_matrices 110 12.3 0.234 0.264 0.952 1.343 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.283 1.290 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.126000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.272727, yerr=8.904451 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 723.410944E+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 66426. MP_Allreduce 9694 608. 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 0.025 0.054 67.508 67.511 qs_mol_dyn_low 1 2.0 0.003 0.004 67.189 67.198 qs_forces 11 3.9 0.004 0.012 67.117 67.118 qs_energies 11 4.9 0.006 0.022 63.647 63.651 scf_env_do_scf 11 5.9 0.002 0.006 54.340 54.347 scf_env_do_scf_inner_loop 99 6.5 0.006 0.015 42.052 42.054 velocity_verlet 10 3.0 0.001 0.002 37.321 37.323 dbcsr_multiply_generic 2055 12.4 0.113 0.119 30.181 30.468 qs_scf_new_mos 99 7.5 0.001 0.001 26.696 26.812 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.695 26.811 ot_scf_mini 99 9.5 0.003 0.003 25.080 25.199 multiply_cannon 2055 13.4 0.242 0.258 23.128 24.518 multiply_cannon_loop 2055 14.4 0.883 0.902 21.755 22.330 ot_mini 99 10.5 0.001 0.001 14.198 14.340 multiply_cannon_multrec 24660 15.4 4.251 6.853 12.648 13.833 rebuild_ks_matrix 110 8.3 0.000 0.000 12.458 12.582 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.458 12.582 init_scf_loop 11 6.9 0.006 0.023 12.245 12.250 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.997 11.110 qs_ot_get_derivative 99 11.5 0.002 0.010 10.057 10.183 prepare_preconditioner 11 7.9 0.000 0.001 9.910 9.926 make_preconditioner 11 8.9 0.000 0.002 9.910 9.926 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.133 9.585 dbcsr_mm_accdrv_process 52304 16.0 6.769 8.217 8.250 9.176 sum_up_and_integrate 110 10.3 0.068 0.072 6.660 6.677 integrate_v_rspace 110 11.3 0.003 0.004 6.591 6.605 init_scf_run 11 5.9 0.000 0.001 6.508 6.509 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.508 6.508 qs_ot_get_p 110 10.4 0.001 0.001 6.303 6.493 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.276 6.286 calculate_rho_elec 110 8.6 0.078 0.081 6.275 6.285 mp_waitall_1 121746 16.5 4.429 6.281 4.429 6.281 make_m2s 4110 13.4 0.060 0.061 5.466 5.755 make_images 4110 14.4 0.579 0.700 5.325 5.609 cp_fm_upper_to_full 70 14.2 3.329 4.825 3.329 4.825 ot_diis_step 99 11.5 0.011 0.011 4.103 4.103 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.014 4.103 apply_single 110 13.6 0.000 0.000 4.013 4.103 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.062 4.077 pw_transfer 1331 11.6 0.065 0.074 3.990 4.019 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.884 3.917 dbcsr_complete_redistribute 325 12.2 0.415 0.458 2.703 3.826 density_rs2pw 110 9.6 0.004 0.004 3.196 3.706 calculate_dm_sparse 110 9.5 0.001 0.001 3.642 3.670 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.589 3.590 grid_integrate_task_list 110 12.3 3.257 3.459 3.257 3.459 calculate_first_density_matrix 1 7.0 0.004 0.027 3.368 3.371 fft_wrap_pw1pw2_140 451 13.1 0.203 0.215 3.326 3.365 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.281 3.340 multiply_cannon_sync_h2d 24660 15.4 3.187 3.331 3.187 3.331 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.167 3.287 fft3d_ps 1111 14.6 1.096 1.132 3.173 3.195 make_images_data 4110 15.4 0.047 0.051 2.765 3.082 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.504 3.081 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.995 3.059 wfi_extrapolate 11 7.9 0.001 0.001 3.047 3.048 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.031 3.041 cp_fm_diag_elpa_base 48 14.0 2.879 2.941 3.028 3.039 rs_pw_transfer 902 11.9 0.010 0.012 2.496 3.020 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.311 3.011 mp_alltoall_i22 605 13.7 1.684 2.872 1.684 2.872 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.768 2.857 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.777 2.779 cp_fm_cholesky_invert 11 10.9 2.725 2.733 2.725 2.733 grid_collocate_task_list 110 9.6 2.180 2.465 2.180 2.465 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.416 2.454 potential_pw2rs 110 12.3 0.012 0.013 2.291 2.300 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 2.293 2.295 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.261 2.279 acc_transpose_blocks 24660 15.4 0.107 0.108 2.212 2.231 mp_alltoall_d11v 2046 13.8 1.785 2.042 1.785 2.042 jit_kernel_multiply 10 15.8 1.148 1.825 1.148 1.825 cp_fm_cholesky_decompose 22 10.9 1.691 1.732 1.691 1.732 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.702 1.732 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.706 1.717 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.597 1.707 acc_transpose_blocks_kernels 24660 16.4 0.302 0.307 1.569 1.576 mp_waitany 13376 13.8 1.087 1.571 1.087 1.571 mp_allgather_i34 2055 14.4 0.469 1.542 0.469 1.542 multiply_cannon_metrocomm4 20550 15.4 0.058 0.061 0.835 1.532 mp_irecv_dv 62702 16.1 0.734 1.452 0.734 1.452 mp_sum_l 6514 12.8 0.907 1.408 0.907 1.408 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.178 0.829 1.359 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.511000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.181818, yerr=5.637830 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 855.928832E+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 66424. MP_Allreduce 9694 649. 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 0.041 0.074 57.861 57.862 qs_mol_dyn_low 1 2.0 0.003 0.003 57.243 57.313 qs_forces 11 3.9 0.003 0.003 57.167 57.168 qs_energies 11 4.9 0.001 0.001 53.440 53.445 scf_env_do_scf 11 5.9 0.000 0.001 44.686 44.686 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 36.650 36.651 velocity_verlet 10 3.0 0.001 0.001 31.734 31.737 dbcsr_multiply_generic 2055 12.4 0.103 0.108 23.871 24.068 qs_scf_new_mos 99 7.5 0.001 0.001 21.188 21.235 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.188 21.234 ot_scf_mini 99 9.5 0.002 0.002 19.946 19.973 multiply_cannon 2055 13.4 0.245 0.256 18.304 19.841 multiply_cannon_loop 2055 14.4 0.320 0.332 16.943 17.362 rebuild_ks_matrix 110 8.3 0.000 0.000 12.232 12.269 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.231 12.269 ot_mini 99 10.5 0.001 0.001 10.999 11.017 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.875 10.906 multiply_cannon_multrec 8220 15.4 3.245 4.468 8.263 9.222 init_scf_loop 11 6.9 0.000 0.000 7.989 7.991 mp_waitall_1 103326 16.6 6.041 7.704 6.041 7.704 qs_ot_get_derivative 99 11.5 0.001 0.002 7.219 7.244 sum_up_and_integrate 110 10.3 0.080 0.082 6.661 6.674 integrate_v_rspace 110 11.3 0.003 0.003 6.581 6.593 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.516 6.527 calculate_rho_elec 110 8.6 0.116 0.116 6.516 6.526 prepare_preconditioner 11 7.9 0.000 0.000 6.207 6.210 make_preconditioner 11 8.9 0.000 0.000 6.207 6.210 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.789 5.865 dbcsr_mm_accdrv_process 17442 15.9 2.933 3.987 4.889 5.783 init_scf_run 11 5.9 0.000 0.001 5.577 5.577 scf_env_initial_rho_setup 11 6.9 0.008 0.010 5.577 5.577 qs_ot_get_p 110 10.4 0.001 0.001 5.009 5.033 make_m2s 4110 13.4 0.038 0.040 4.286 4.554 make_images 4110 14.4 0.641 0.700 4.157 4.425 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.914 4.329 pw_transfer 1331 11.6 0.066 0.074 4.251 4.273 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.143 4.168 ot_diis_step 99 11.5 0.012 0.012 3.757 3.758 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.672 3.694 apply_single 110 13.6 0.000 0.000 3.671 3.694 density_rs2pw 110 9.6 0.004 0.004 3.237 3.613 fft_wrap_pw1pw2_140 451 13.1 0.216 0.219 3.568 3.605 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.596 3.600 grid_integrate_task_list 110 12.3 3.356 3.540 3.356 3.540 fft3d_ps 1111 14.6 1.152 1.181 3.384 3.398 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.293 3.294 multiply_cannon_sync_h2d 8220 15.4 2.909 3.061 2.909 3.061 cp_fm_cholesky_invert 11 10.9 3.008 3.012 3.008 3.012 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.955 2.957 make_images_data 4110 15.4 0.038 0.043 2.449 2.890 wfi_extrapolate 11 7.9 0.001 0.001 2.779 2.779 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.759 2.767 cp_fm_diag_elpa_base 48 14.0 2.700 2.730 2.757 2.765 hybrid_alltoall_any 4261 16.3 0.200 0.859 2.349 2.762 calculate_first_density_matrix 1 7.0 0.000 0.000 2.692 2.696 qs_energies_init_hamiltonians 11 5.9 0.010 0.013 2.693 2.694 rs_pw_transfer 902 11.9 0.010 0.011 2.264 2.665 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.602 2.618 grid_collocate_task_list 110 9.6 2.278 2.538 2.278 2.538 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.526 2.538 calculate_dm_sparse 110 9.5 0.001 0.001 2.476 2.521 potential_pw2rs 110 12.3 0.015 0.015 2.191 2.196 jit_kernel_multiply 8 15.7 1.646 2.181 1.646 2.181 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.771 1.988 mp_alltoall_d11v 2046 13.8 1.658 1.924 1.658 1.924 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.812 1.825 cp_fm_cholesky_decompose 22 10.9 1.734 1.749 1.734 1.749 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.694 1.700 mp_allgather_i34 2055 14.4 0.546 1.669 0.546 1.669 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.520 1.636 dbcsr_complete_redistribute 325 12.2 0.563 0.586 1.472 1.578 mp_waitany 9240 13.8 1.082 1.511 1.082 1.511 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.436 1.449 qs_create_task_list 11 7.9 0.001 0.001 1.226 1.324 generate_qs_task_list 11 8.9 0.378 0.446 1.225 1.323 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.818 1.202 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.802 1.201 rs_gather_matrices 110 12.3 0.325 0.367 0.942 1.200 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.152 1.167 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.862000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=796.000000, yerr=18.645009 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 1.349460E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.070 92.417 92.420 qs_mol_dyn_low 1 2.0 0.003 0.003 92.051 92.060 qs_forces 11 3.9 0.003 0.003 91.973 91.973 qs_energies 11 4.9 0.001 0.001 87.768 87.770 scf_env_do_scf 11 5.9 0.001 0.001 75.569 75.570 velocity_verlet 10 3.0 0.001 0.001 56.795 56.802 scf_env_do_scf_inner_loop 99 6.5 0.006 0.028 46.531 46.533 dbcsr_multiply_generic 2055 12.4 0.118 0.122 31.225 31.306 init_scf_loop 11 6.9 0.000 0.000 28.963 28.967 qs_scf_new_mos 99 7.5 0.001 0.001 27.812 27.835 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.812 27.835 prepare_preconditioner 11 7.9 0.000 0.000 26.917 26.922 make_preconditioner 11 8.9 0.000 0.000 26.917 26.922 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.994 26.389 ot_scf_mini 99 9.5 0.002 0.002 26.063 26.091 multiply_cannon 2055 13.4 0.344 0.371 23.895 24.945 multiply_cannon_loop 2055 14.4 0.340 0.345 22.093 22.982 cp_fm_upper_to_full 70 14.2 13.016 18.657 13.016 18.657 ot_mini 99 10.5 0.001 0.001 14.980 15.008 rebuild_ks_matrix 110 8.3 0.001 0.001 14.384 14.419 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.384 14.418 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.030 13.061 multiply_cannon_multrec 8220 15.4 4.669 4.916 11.593 11.904 dbcsr_complete_redistribute 325 12.2 1.016 1.040 7.533 10.818 qs_ot_get_derivative 99 11.5 0.057 0.067 10.463 10.486 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.484 9.761 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.908 9.148 mp_waitall_1 84994 16.7 7.855 8.943 7.855 8.943 mp_alltoall_i22 605 13.7 5.537 8.803 5.537 8.803 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.946 7.984 calculate_rho_elec 110 8.6 0.227 0.228 7.945 7.984 init_scf_run 11 5.9 0.000 0.001 7.899 7.899 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.898 7.899 sum_up_and_integrate 110 10.3 0.151 0.153 7.559 7.570 integrate_v_rspace 110 11.3 0.004 0.004 7.407 7.417 dbcsr_mm_accdrv_process 11614 15.7 3.547 4.163 6.780 7.228 qs_ot_get_p 110 10.4 0.001 0.001 5.888 5.926 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.072 5.869 make_m2s 4110 13.4 0.043 0.044 5.263 5.758 make_images 4110 14.4 0.887 0.942 5.076 5.569 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.882 5.448 apply_single 110 13.6 0.000 0.000 4.882 5.448 cp_fm_cholesky_invert 11 10.9 5.384 5.389 5.384 5.389 pw_transfer 1331 11.6 0.075 0.075 5.381 5.389 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 5.264 5.272 fft_wrap_pw1pw2_140 451 13.1 0.221 0.223 4.562 4.570 ot_diis_step 99 11.5 0.015 0.015 4.491 4.491 calculate_dm_sparse 110 9.5 0.001 0.001 4.468 4.484 fft3d_ps 1111 14.6 1.300 1.306 4.456 4.467 calculate_first_density_matrix 1 7.0 0.000 0.000 4.370 4.371 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.318 4.324 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.565 4.259 density_rs2pw 110 9.6 0.004 0.004 3.933 3.973 multiply_cannon_sync_h2d 8220 15.4 3.946 3.956 3.946 3.956 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.874 3.875 grid_integrate_task_list 110 12.3 3.695 3.791 3.695 3.791 jit_kernel_multiply 10 15.3 3.033 3.726 3.033 3.726 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.695 3.695 hybrid_alltoall_any 4261 16.3 0.259 0.563 2.907 3.584 make_images_data 4110 15.4 0.042 0.045 2.843 3.493 wfi_extrapolate 11 7.9 0.001 0.001 3.398 3.399 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.248 3.248 cp_fm_diag_elpa_base 48 14.0 2.696 2.900 3.246 3.246 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.018 3.036 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.020 3.024 grid_collocate_task_list 110 9.6 2.659 2.750 2.659 2.750 potential_pw2rs 110 12.3 0.021 0.022 2.575 2.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.514 2.534 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.438 2.451 rs_pw_transfer 902 11.9 0.011 0.011 2.388 2.425 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.208 2.280 mp_alltoall_d11v 2046 13.8 2.065 2.212 2.065 2.212 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.172 cp_fm_cholesky_decompose 22 10.9 2.091 2.112 2.091 2.112 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.962 1.965 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.946 generate_qs_task_list 11 8.9 0.735 0.787 1.897 1.945 mp_sum_l 6514 12.8 1.182 1.860 1.182 1.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=92.420000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1212.818182, yerr=60.259768 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 1.103326E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 629.030912E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57456. MP_Allreduce 11059 800. MP_Sync 87 MP_Alltoall 2242 2521907. MP_SendRecv 24510 18752. MP_ISendRecv 24510 18752. MP_Wait 42802 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.042 210.752 210.754 qs_mol_dyn_low 1 2.0 0.003 0.004 210.327 210.341 qs_forces 11 3.9 0.005 0.005 210.235 210.236 qs_energies 11 4.9 0.001 0.001 204.641 204.659 scf_env_do_scf 11 5.9 0.001 0.001 186.837 186.841 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 165.732 165.733 dbcsr_multiply_generic 2527 12.6 0.181 0.186 125.925 126.575 velocity_verlet 10 3.0 0.001 0.001 125.443 125.444 qs_scf_new_mos 118 7.6 0.001 0.001 124.883 125.050 qs_scf_loop_do_ot 118 8.6 0.001 0.001 124.882 125.049 ot_scf_mini 118 9.6 0.003 0.003 118.262 118.415 multiply_cannon 2527 13.6 0.262 0.285 102.784 104.571 multiply_cannon_loop 2527 14.6 2.073 2.122 100.349 102.394 ot_mini 118 10.6 0.001 0.001 65.794 65.950 multiply_cannon_multrec 60648 15.6 33.785 35.734 42.521 44.631 qs_ot_get_derivative 118 11.6 0.009 0.020 40.847 40.991 rebuild_ks_matrix 129 8.3 0.001 0.001 34.608 34.728 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 34.607 34.728 mp_waitall_1 269254 16.5 28.393 31.390 28.393 31.390 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.188 31.314 qs_ot_get_p 129 10.4 0.001 0.001 30.320 30.579 multiply_cannon_sync_h2d 60648 15.6 27.932 29.669 27.932 29.669 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.522 25.212 apply_single 129 13.6 0.001 0.001 24.522 25.212 ot_diis_step 118 11.6 0.008 0.008 24.727 24.728 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.700 23.741 cp_dbcsr_syevd 83 12.4 0.004 0.005 21.135 21.136 init_scf_loop 11 6.9 0.000 0.001 21.030 21.031 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.134 19.246 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.107 18.139 cp_fm_diag_elpa_base 83 14.4 18.031 18.081 18.103 18.136 multiply_cannon_metrocomm3 60648 15.6 0.116 0.121 15.783 17.562 prepare_preconditioner 11 7.9 0.000 0.000 16.051 16.108 make_preconditioner 11 8.9 0.000 0.000 16.051 16.108 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.292 15.481 sum_up_and_integrate 129 10.3 0.091 0.109 14.556 14.574 integrate_v_rspace 129 11.3 0.004 0.005 14.465 14.486 make_m2s 5054 13.6 0.105 0.113 13.817 14.189 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.036 14.189 calculate_rho_elec 129 8.7 0.046 0.065 14.036 14.188 make_images 5054 14.6 0.405 0.424 13.634 14.018 init_scf_run 11 5.9 0.000 0.001 13.591 13.591 scf_env_initial_rho_setup 11 6.9 0.014 0.018 13.591 13.591 density_rs2pw 129 9.7 0.006 0.007 7.333 10.536 cp_fm_cholesky_invert 11 10.9 9.170 9.178 9.170 9.178 rs_pw_transfer 1054 12.0 0.017 0.021 5.946 9.166 wfi_extrapolate 11 7.9 0.001 0.001 9.157 9.157 calculate_dm_sparse 129 9.5 0.001 0.001 9.046 9.138 mp_sum_l 7930 13.1 8.048 9.078 8.048 9.078 dbcsr_mm_accdrv_process 125468 16.2 3.138 3.252 8.291 8.965 pw_transfer 1559 11.6 0.077 0.094 8.123 8.361 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.166 8.287 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 7.915 8.159 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.927 8.006 grid_integrate_task_list 129 12.3 7.111 7.690 7.111 7.690 make_images_data 5054 15.6 0.067 0.071 6.722 7.620 multiply_cannon_metrocomm1 60648 15.6 0.089 0.094 6.064 7.414 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 7.132 7.141 fft_wrap_pw1pw2_140 527 13.2 0.448 0.520 6.846 7.129 hybrid_alltoall_any 5240 16.5 0.294 2.278 5.886 7.076 fft3d_ps 1301 14.7 2.124 2.912 6.690 6.866 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.225 6.303 mp_waitany 16140 13.9 2.671 5.993 2.671 5.993 grid_collocate_task_list 129 9.7 4.601 5.833 4.601 5.833 mp_alltoall_d11v 2423 14.1 4.221 5.666 4.221 5.666 rs_pw_transfer_RS2PW_140 140 11.5 0.283 0.304 2.109 5.330 potential_pw2rs 129 12.3 0.009 0.011 4.876 4.894 cp_fm_cholesky_decompose 22 10.9 4.700 4.715 4.700 4.715 mp_sum_d 4497 12.1 3.604 4.288 3.604 4.288 calculate_first_density_matrix 1 7.0 0.000 0.000 4.252 4.261 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.754000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.363636, yerr=6.595766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 828.485632E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57824. MP_Allreduce 11073 964. MP_Sync 87 MP_Alltoall 1983 5621117. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.089 195.205 195.206 qs_mol_dyn_low 1 2.0 0.003 0.005 194.761 194.775 qs_forces 11 3.9 0.006 0.014 194.674 194.675 qs_energies 11 4.9 0.002 0.006 187.801 187.811 scf_env_do_scf 11 5.9 0.008 0.061 170.848 170.858 scf_env_do_scf_inner_loop 118 6.6 0.004 0.015 136.916 136.925 velocity_verlet 10 3.0 0.001 0.005 122.313 122.315 dbcsr_multiply_generic 2527 12.6 0.188 0.194 98.734 99.884 qs_scf_new_mos 118 7.6 0.001 0.001 95.817 96.331 qs_scf_loop_do_ot 118 8.6 0.004 0.029 95.816 96.330 ot_scf_mini 118 9.6 0.022 0.151 90.969 91.594 multiply_cannon 2527 13.6 0.483 0.537 78.288 82.965 multiply_cannon_loop 2527 14.6 1.257 1.298 74.961 77.333 ot_mini 118 10.6 0.001 0.001 50.437 51.029 mp_waitall_1 216438 16.6 24.696 38.575 24.696 38.575 multiply_cannon_multrec 30324 15.6 22.192 26.010 32.075 36.390 rebuild_ks_matrix 129 8.3 0.001 0.001 34.148 34.735 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 34.148 34.735 init_scf_loop 11 6.9 0.045 0.357 33.832 33.833 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.761 31.300 qs_ot_get_derivative 118 11.6 0.078 0.128 28.328 28.990 prepare_preconditioner 11 7.9 0.000 0.000 28.891 28.944 make_preconditioner 11 8.9 0.000 0.001 28.891 28.944 multiply_cannon_metrocomm3 30324 15.6 0.095 0.101 15.652 28.127 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.553 28.088 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.097 23.248 apply_single 129 13.6 0.001 0.001 22.097 23.248 qs_ot_get_p 129 10.4 0.001 0.001 22.107 22.894 ot_diis_step 118 11.6 0.014 0.015 21.936 21.939 multiply_cannon_sync_h2d 30324 15.6 19.437 21.506 19.437 21.506 qs_ot_p2m_diag 83 11.4 0.187 0.215 17.213 17.247 cp_fm_cholesky_invert 11 10.9 16.828 16.840 16.828 16.840 make_m2s 5054 13.6 0.089 0.094 14.480 16.068 cp_dbcsr_syevd 83 12.4 0.005 0.006 16.054 16.055 make_images 5054 14.6 1.179 1.375 14.273 15.864 sum_up_and_integrate 129 10.3 0.118 0.135 15.264 15.298 integrate_v_rspace 129 11.3 0.004 0.005 15.145 15.186 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.531 14.565 calculate_rho_elec 129 8.7 0.089 0.107 14.531 14.564 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.839 12.867 cp_fm_diag_elpa_base 83 14.4 12.573 12.649 12.833 12.864 init_scf_run 11 5.9 0.000 0.001 12.089 12.090 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.088 12.090 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.951 11.387 make_images_data 5054 15.6 0.065 0.073 8.824 10.666 multiply_cannon_metrocomm4 27797 15.6 0.098 0.113 3.787 10.440 density_rs2pw 129 9.7 0.006 0.007 7.821 10.240 mp_irecv_dv 70031 16.3 3.590 10.039 3.590 10.039 hybrid_alltoall_any 5240 16.5 0.346 1.517 7.510 9.952 dbcsr_mm_accdrv_process 62734 16.2 4.530 5.329 9.337 9.943 pw_transfer 1559 11.6 0.088 0.113 9.316 9.393 fft_wrap_pw1pw2 1301 12.7 0.011 0.013 9.088 9.167 rs_pw_transfer 1054 12.0 0.015 0.017 6.117 8.560 wfi_extrapolate 11 7.9 0.001 0.001 8.463 8.463 fft_wrap_pw1pw2_140 527 13.2 0.478 0.529 7.950 8.043 grid_integrate_task_list 129 12.3 7.235 7.679 7.235 7.679 fft3d_ps 1301 14.7 2.775 2.957 7.437 7.495 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.554 7.314 cp_fm_cholesky_decompose 22 10.9 7.073 7.182 7.073 7.182 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.644 6.653 calculate_dm_sparse 129 9.5 0.001 0.001 6.497 6.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.789 5.964 mp_sum_l 7930 13.1 4.184 5.885 4.184 5.885 grid_collocate_task_list 129 9.7 4.745 5.884 4.745 5.884 potential_pw2rs 129 12.3 0.015 0.018 5.420 5.443 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.354 5.414 mp_allgather_i34 2527 14.6 1.884 5.196 1.884 5.196 mp_waitany 11836 13.9 2.629 5.099 2.629 5.099 mp_alltoall_d11v 2423 14.1 4.224 4.758 4.224 4.758 rs_pw_transfer_RS2PW_140 140 11.5 0.354 0.384 2.156 4.579 dbcsr_complete_redistribute 395 12.7 0.775 0.878 3.554 4.464 mp_sum_d 4500 12.1 2.747 4.116 2.747 4.116 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=195.206000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.545455, yerr=4.599677 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 940.171264E+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 58198. MP_Allreduce 11005 1007. 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 0.126 0.620 180.705 180.710 qs_mol_dyn_low 1 2.0 0.005 0.020 179.248 179.336 qs_forces 11 3.9 0.012 0.013 178.591 178.599 qs_energies 11 4.9 0.004 0.023 171.468 171.483 scf_env_do_scf 11 5.9 0.001 0.002 154.790 154.791 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 119.249 119.250 velocity_verlet 10 3.0 0.001 0.001 113.443 113.447 dbcsr_multiply_generic 2485 12.5 0.178 0.184 82.010 83.190 qs_scf_new_mos 116 7.6 0.001 0.001 80.621 80.888 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.620 80.888 ot_scf_mini 116 9.6 0.004 0.005 76.526 76.861 multiply_cannon 2485 13.5 0.502 0.526 61.994 66.781 multiply_cannon_loop 2485 14.5 0.844 0.865 58.694 61.364 ot_mini 116 10.6 0.001 0.001 42.522 42.859 init_scf_loop 11 6.9 0.027 0.218 35.436 35.437 mp_waitall_1 169034 16.6 25.112 34.074 25.112 34.074 rebuild_ks_matrix 127 8.3 0.001 0.001 31.488 31.899 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 31.487 31.899 prepare_preconditioner 11 7.9 0.000 0.001 31.280 31.357 make_preconditioner 11 8.9 0.000 0.002 31.280 31.357 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.955 30.380 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.970 28.345 multiply_cannon_multrec 19880 15.5 13.485 16.087 22.157 24.751 multiply_cannon_metrocomm3 19880 15.5 0.058 0.064 15.123 24.121 qs_ot_get_derivative 116 11.6 0.003 0.008 23.009 23.339 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.638 20.554 apply_single 127 13.6 0.001 0.001 19.638 20.553 qs_ot_get_p 127 10.4 0.001 0.001 19.417 19.881 ot_diis_step 116 11.6 0.017 0.018 19.410 19.411 make_m2s 4970 13.5 0.080 0.084 14.979 15.997 make_images 4970 14.5 1.178 1.256 14.750 15.763 multiply_cannon_sync_h2d 19880 15.5 14.171 15.750 14.171 15.750 sum_up_and_integrate 127 10.3 0.135 0.147 15.153 15.229 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.123 15.135 integrate_v_rspace 127 11.3 0.004 0.005 15.017 15.090 cp_fm_cholesky_invert 11 10.9 14.651 14.660 14.651 14.660 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.523 14.555 calculate_rho_elec 127 8.7 0.131 0.146 14.522 14.554 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.103 14.104 init_scf_run 11 5.9 0.000 0.001 11.540 11.540 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.540 11.540 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.867 10.881 cp_fm_diag_elpa_base 82 14.4 10.451 10.619 10.863 10.878 make_images_data 4970 15.5 0.061 0.068 9.288 10.679 hybrid_alltoall_any 5155 16.4 0.428 1.958 8.063 10.099 pw_transfer 1535 11.6 0.086 0.108 9.649 9.812 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 9.425 9.596 density_rs2pw 127 9.7 0.006 0.007 7.417 9.593 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.949 9.179 multiply_cannon_metrocomm4 17395 15.5 0.061 0.071 3.385 8.932 mp_irecv_dv 49801 16.2 3.263 8.693 3.263 8.693 fft_wrap_pw1pw2_140 519 13.2 0.475 0.524 8.361 8.538 dbcsr_mm_accdrv_process 41158 16.2 4.349 4.905 8.130 8.287 fft3d_ps 1281 14.7 2.657 2.884 7.700 7.833 grid_integrate_task_list 127 12.3 7.243 7.733 7.243 7.733 wfi_extrapolate 11 7.9 0.001 0.001 7.539 7.540 rs_pw_transfer 1038 11.9 0.014 0.015 5.282 7.480 cp_fm_cholesky_decompose 22 10.9 7.379 7.398 7.379 7.398 cp_fm_upper_to_full 104 14.8 5.716 7.195 5.716 7.195 dbcsr_complete_redistribute 393 12.7 1.170 1.204 4.599 6.334 calculate_dm_sparse 127 9.5 0.001 0.001 6.083 6.193 grid_collocate_task_list 127 9.7 4.857 5.789 4.857 5.789 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.630 5.639 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.748 5.415 potential_pw2rs 127 12.3 0.020 0.022 5.295 5.368 mp_allgather_i34 2485 14.5 1.819 5.154 1.819 5.154 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.420 5.152 mp_alltoall_d11v 2401 14.1 4.391 4.904 4.391 4.904 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.721 4.853 mp_sum_l 7804 13.0 3.265 4.831 3.265 4.831 mp_waitany 11660 13.9 2.378 4.639 2.378 4.639 rs_pw_transfer_RS2PW_140 138 11.5 0.330 0.346 1.938 4.116 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 4.029 4.074 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.306 4.024 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.987 4.022 mp_alltoall_i22 712 14.1 1.934 3.843 1.934 3.843 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.822 3.824 calculate_first_density_matrix 1 7.0 0.000 0.003 3.806 3.812 mp_sum_d 4448 12.1 2.668 3.801 2.668 3.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.710000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.727273, yerr=10.921962 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.151177E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58309. MP_Allreduce 10985 1091. 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 0.047 0.142 190.391 190.396 qs_mol_dyn_low 1 2.0 0.003 0.005 189.677 189.686 qs_forces 11 3.9 0.004 0.004 189.557 189.563 qs_energies 11 4.9 0.006 0.041 182.355 182.366 scf_env_do_scf 11 5.9 0.001 0.003 164.614 164.621 velocity_verlet 10 3.0 0.001 0.002 124.763 124.766 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 117.258 117.259 qs_scf_new_mos 116 7.6 0.001 0.001 79.534 79.822 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.533 79.821 dbcsr_multiply_generic 2485 12.5 0.185 0.190 79.020 79.716 ot_scf_mini 116 9.6 0.003 0.004 75.067 75.317 multiply_cannon 2485 13.5 0.551 0.592 54.623 57.110 multiply_cannon_loop 2485 14.5 1.168 1.196 50.875 52.498 init_scf_loop 11 6.9 0.010 0.081 47.229 47.230 prepare_preconditioner 11 7.9 0.001 0.005 42.622 42.651 make_preconditioner 11 8.9 0.001 0.004 42.621 42.651 ot_mini 116 10.6 0.001 0.001 41.875 42.096 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.214 41.198 rebuild_ks_matrix 127 8.3 0.001 0.001 30.486 30.675 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 30.486 30.675 multiply_cannon_multrec 29820 15.5 14.292 19.294 26.101 30.602 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.493 27.665 mp_waitall_1 146592 16.7 17.188 27.027 17.188 27.027 qs_ot_get_derivative 116 11.6 0.002 0.002 22.544 22.789 make_m2s 4970 13.5 0.095 0.101 20.042 21.171 make_images 4970 14.5 1.930 2.264 19.737 20.866 qs_ot_get_p 127 10.4 0.001 0.001 19.545 19.787 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.765 19.264 apply_single 127 13.6 0.001 0.001 18.765 19.264 ot_diis_step 116 11.6 0.017 0.018 19.193 19.195 cp_fm_upper_to_full 104 14.8 11.374 16.766 11.374 16.766 cp_fm_cholesky_invert 11 10.9 16.306 16.315 16.306 16.315 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.427 15.479 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.238 15.048 sum_up_and_integrate 127 10.3 0.148 0.161 14.852 14.885 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.742 14.782 calculate_rho_elec 127 8.7 0.174 0.189 14.741 14.782 integrate_v_rspace 127 11.3 0.004 0.004 14.703 14.739 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.166 14.168 dbcsr_complete_redistribute 393 12.7 1.520 1.650 9.086 12.872 make_images_data 4970 15.5 0.064 0.068 10.898 12.457 multiply_cannon_sync_h2d 29820 15.5 11.623 12.452 11.623 12.452 dbcsr_mm_accdrv_process 61748 16.2 7.369 8.067 11.394 11.953 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.706 11.509 hybrid_alltoall_any 5155 16.4 0.521 2.188 9.655 11.436 init_scf_run 11 5.9 0.000 0.001 11.365 11.369 scf_env_initial_rho_setup 11 6.9 0.004 0.012 11.365 11.368 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.077 11.091 cp_fm_diag_elpa_base 82 14.4 10.117 10.431 11.071 11.083 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.383 10.077 pw_transfer 1535 11.6 0.087 0.107 9.548 9.606 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.295 9.490 mp_alltoall_i22 712 14.1 5.614 9.430 5.614 9.430 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 9.320 9.388 density_rs2pw 127 9.7 0.006 0.006 7.172 8.402 fft_wrap_pw1pw2_140 519 13.2 0.480 0.492 8.263 8.341 wfi_extrapolate 11 7.9 0.001 0.001 7.824 7.824 cp_fm_cholesky_decompose 22 10.9 7.734 7.809 7.734 7.809 grid_integrate_task_list 127 12.3 7.427 7.778 7.427 7.778 fft3d_ps 1281 14.7 2.756 2.847 7.557 7.615 multiply_cannon_metrocomm4 24850 15.5 0.076 0.085 2.671 6.625 calculate_dm_sparse 127 9.5 0.001 0.001 6.450 6.561 mp_irecv_dv 75445 16.2 2.527 6.360 2.527 6.360 mp_alltoall_d11v 2401 14.1 5.028 6.256 5.028 6.256 rs_pw_transfer 1038 11.9 0.013 0.017 4.707 6.015 grid_collocate_task_list 127 9.7 5.045 5.700 5.045 5.700 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.549 5.605 qs_energies_init_hamiltonians 11 5.9 0.371 0.376 4.878 4.879 potential_pw2rs 127 12.3 0.022 0.022 4.692 4.707 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.390 4.466 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.368 4.443 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.126 4.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.396000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1081.000000, yerr=21.650110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.501032E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838186. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.081 175.250 175.255 qs_mol_dyn_low 1 2.0 0.003 0.003 174.636 174.647 qs_forces 11 3.9 0.005 0.012 174.503 174.511 qs_energies 11 4.9 0.001 0.001 166.907 166.915 scf_env_do_scf 11 5.9 0.001 0.001 149.536 149.539 velocity_verlet 10 3.0 0.001 0.001 114.493 114.498 scf_env_do_scf_inner_loop 117 6.6 0.013 0.158 113.456 113.457 qs_scf_new_mos 117 7.6 0.001 0.001 74.600 74.716 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.600 74.716 dbcsr_multiply_generic 2507 12.6 0.181 0.191 73.472 73.772 ot_scf_mini 117 9.6 0.003 0.004 70.218 70.261 multiply_cannon 2507 13.6 0.587 0.617 54.184 58.146 multiply_cannon_loop 2507 14.6 0.444 0.455 49.596 50.211 ot_mini 117 10.6 0.001 0.001 39.304 39.354 init_scf_loop 11 6.9 0.000 0.000 35.932 35.935 prepare_preconditioner 11 7.9 0.000 0.000 32.005 32.033 make_preconditioner 11 8.9 0.000 0.000 32.005 32.033 mp_waitall_1 125778 16.7 25.015 32.027 25.015 32.027 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.930 30.222 rebuild_ks_matrix 128 8.3 0.001 0.001 29.909 29.959 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.908 29.958 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.164 27.207 multiply_cannon_multrec 10028 15.6 10.443 14.373 17.988 21.505 ot_diis_step 117 11.6 0.020 0.020 19.721 19.722 qs_ot_get_derivative 117 11.6 0.002 0.002 19.508 19.552 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.357 19.550 apply_single 128 13.6 0.001 0.001 19.357 19.549 multiply_cannon_metrocomm3 10028 15.6 0.022 0.024 12.138 19.061 cp_fm_cholesky_invert 11 10.9 18.268 18.274 18.268 18.274 qs_ot_get_p 128 10.4 0.001 0.001 18.173 18.239 make_m2s 5014 13.6 0.066 0.071 15.688 17.949 make_images 5014 14.6 2.292 2.773 15.384 17.647 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.434 15.460 calculate_rho_elec 128 8.7 0.259 0.269 15.433 15.459 sum_up_and_integrate 128 10.3 0.181 0.192 15.165 15.212 integrate_v_rspace 128 11.3 0.004 0.005 14.984 15.038 qs_ot_p2m_diag 83 11.4 0.499 0.557 14.463 14.512 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.320 13.322 multiply_cannon_sync_h2d 10028 15.6 11.639 12.054 11.639 12.054 make_images_data 5014 15.6 0.053 0.060 9.382 11.698 hybrid_alltoall_any 5200 16.5 0.844 3.812 9.211 11.494 init_scf_run 11 5.9 0.000 0.001 10.530 10.531 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.530 10.531 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.228 10.238 cp_fm_diag_elpa_base 83 14.4 9.970 10.060 10.220 10.230 pw_transfer 1547 11.6 0.085 0.093 9.811 9.850 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.588 9.631 fft_wrap_pw1pw2_140 523 13.2 0.497 0.521 8.450 8.495 cp_fm_cholesky_decompose 22 10.9 8.097 8.197 8.097 8.197 grid_integrate_task_list 128 12.3 7.768 8.150 7.768 8.150 density_rs2pw 128 9.7 0.005 0.006 7.032 7.899 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.799 7.839 dbcsr_mm_accdrv_process 20762 16.1 2.617 3.490 7.171 7.811 fft3d_ps 1291 14.7 2.713 2.803 7.746 7.771 wfi_extrapolate 11 7.9 0.001 0.001 7.450 7.450 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.242 6.756 mp_allgather_i34 2507 14.6 2.786 6.576 2.786 6.576 calculate_dm_sparse 128 9.5 0.001 0.001 6.044 6.118 grid_collocate_task_list 128 9.7 5.392 6.069 5.392 6.069 dbcsr_complete_redistribute 395 12.7 2.120 2.176 5.117 5.528 mp_alltoall_d11v 2415 14.1 4.825 5.381 4.825 5.381 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.334 5.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.244 5.254 rs_pw_transfer 1046 11.9 0.013 0.013 4.259 5.159 potential_pw2rs 128 12.3 0.027 0.028 4.688 4.699 multiply_cannon_metrocomm4 7521 15.6 0.025 0.028 1.848 4.462 mp_irecv_dv 28860 15.9 1.810 4.385 1.810 4.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.190 4.232 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.551 3.887 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.728 3.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.654 3.661 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.305 3.629 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.562 3.629 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=175.255000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1407.272727, yerr=45.992274 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456868864 0.0% 0.0% 100.0% flops 32 x 32 x 32 1960652570624 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992007581696 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753954734080 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613074706432 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176888320 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176888320 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911117062144 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.230858E+12 0.0% 0.0% 100.0% flops max/rank 11.785799E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806351296 0.0% 0.0% 100.0% number of processed stacks 1979920 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.7 marketing flops 145.648783E+12 ------------------------------------------------------------------------------- # multiplications 2528 max memory usage/rank 3.091214E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101120 MPI messages size (bytes): total size 1.144936E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.322546E+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 45608 35399925760 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592330608 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4069 58204. MP_Allreduce 11170 1510. MP_Sync 86 MP_Alltoall 1724 36993574. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.083 308.801 308.806 qs_mol_dyn_low 1 2.0 0.003 0.003 307.858 307.868 qs_forces 11 3.9 0.004 0.005 307.744 307.747 qs_energies 11 4.9 0.001 0.001 298.264 298.271 scf_env_do_scf 11 5.9 0.001 0.001 275.164 275.177 velocity_verlet 10 3.0 0.001 0.001 220.084 220.093 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 147.289 147.292 init_scf_loop 11 6.9 0.000 0.000 127.610 127.613 prepare_preconditioner 11 7.9 0.000 0.000 122.394 122.433 make_preconditioner 11 8.9 0.000 0.000 122.394 122.433 make_full_inverse_cholesky 11 9.9 0.000 0.000 98.188 119.500 qs_scf_new_mos 118 7.6 0.001 0.001 94.871 94.987 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.870 94.986 ot_scf_mini 118 9.6 0.004 0.004 89.951 90.030 dbcsr_multiply_generic 2528 12.6 0.214 0.225 86.078 86.939 cp_fm_upper_to_full 104 14.8 54.747 77.899 54.747 77.899 multiply_cannon 2528 13.6 0.716 0.772 60.460 61.312 multiply_cannon_loop 2528 14.6 0.474 0.480 56.570 58.552 ot_mini 118 10.6 0.001 0.001 46.164 46.267 dbcsr_complete_redistribute 393 12.7 4.106 4.149 30.027 43.221 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.631 39.795 rebuild_ks_matrix 129 8.3 0.001 0.001 39.501 39.634 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 39.500 39.633 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.160 37.209 qs_ks_update_qs_env 129 7.6 0.001 0.001 36.404 36.532 mp_alltoall_i22 716 14.1 21.995 34.959 21.995 34.959 mp_waitall_1 104540 16.8 30.006 34.513 30.006 34.513 cp_fm_cholesky_invert 11 10.9 34.096 34.102 34.096 34.102 qs_ot_get_p 129 10.4 0.001 0.001 27.877 27.961 qs_ot_get_derivative 118 11.6 0.002 0.003 24.852 24.936 qs_ot_p2m_diag 82 11.4 0.868 0.873 23.561 23.593 cp_dbcsr_syevd 82 12.4 0.005 0.006 21.825 21.828 multiply_cannon_metrocomm3 10112 15.6 0.023 0.024 19.948 21.760 make_m2s 5056 13.6 0.077 0.081 20.670 21.747 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.270 21.282 calculate_rho_elec 129 8.7 0.487 0.488 21.269 21.281 make_images 5056 14.6 3.800 4.027 20.189 21.272 ot_diis_step 118 11.6 0.023 0.026 21.268 21.269 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.390 20.746 apply_single 129 13.6 0.001 0.001 20.389 20.746 sum_up_and_integrate 129 10.3 0.326 0.328 20.180 20.260 integrate_v_rspace 129 11.3 0.004 0.004 19.854 19.934 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.528 18.529 cp_fm_diag_elpa_base 82 14.4 14.048 15.653 18.524 18.525 multiply_cannon_multrec 10112 15.6 10.582 12.326 18.059 18.183 multiply_cannon_sync_h2d 10112 15.6 15.772 15.778 15.772 15.778 hybrid_alltoall_any 5241 16.5 1.311 3.056 11.418 13.447 make_images_data 5056 15.6 0.061 0.065 11.256 13.218 pw_transfer 1559 11.6 0.094 0.094 12.869 12.886 init_scf_run 11 5.9 0.000 0.001 12.702 12.702 scf_env_initial_rho_setup 11 6.9 0.003 0.003 12.702 12.702 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 12.631 12.644 fft_wrap_pw1pw2_140 527 13.2 0.549 0.562 11.206 11.224 fft3d_ps 1301 14.7 2.778 2.814 10.646 10.659 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.569 9.638 mp_alltoall_d11v 2417 14.1 8.563 9.337 8.563 9.337 wfi_extrapolate 11 7.9 0.001 0.001 9.196 9.196 cp_fm_cholesky_decompose 22 10.9 9.172 9.194 9.172 9.194 dbcsr_mm_accdrv_process 20930 16.1 3.790 5.756 7.234 9.065 grid_integrate_task_list 129 12.3 8.654 8.847 8.654 8.847 density_rs2pw 129 9.7 0.005 0.005 8.705 8.839 qs_energies_init_hamiltonians 11 5.9 0.285 0.292 8.371 8.372 calculate_dm_sparse 129 9.5 0.001 0.001 6.991 7.039 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.541 6.608 grid_collocate_task_list 129 9.7 6.424 6.456 6.424 6.456 rs_scatter_matrices 140 9.7 3.626 4.560 6.108 6.333 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.122 6.194 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=308.806000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2804.272727, yerr=143.084902 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 1.261990E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.049 85.835 85.837 qs_energies 1 2.0 0.000 0.000 84.888 84.901 ls_scf 1 3.0 0.000 0.000 83.982 83.995 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.569 72.748 multiply_cannon 111 7.7 0.017 0.020 55.856 56.902 multiply_cannon_loop 111 8.7 0.212 0.226 52.403 53.726 ls_scf_main 1 4.0 0.000 0.000 52.320 52.332 density_matrix_trs4 2 5.0 0.002 0.003 46.765 46.836 ls_scf_init_scf 1 4.0 0.000 0.000 28.613 28.614 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.503 27.549 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.410 25.432 mp_waitall_1 11031 10.9 22.171 24.720 22.171 24.720 multiply_cannon_multrec 2664 9.7 8.164 8.973 15.559 17.243 multiply_cannon_sync_h2d 2664 9.7 13.757 15.207 13.757 15.207 make_m2s 222 7.7 0.008 0.011 13.136 13.652 make_images 222 8.7 0.099 0.107 13.114 13.632 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.474 12.430 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.366 9.247 make_images_data 222 9.7 0.004 0.005 7.658 8.243 hybrid_alltoall_any 227 10.6 0.216 1.839 6.456 8.118 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.624 7.014 8.040 dbcsr_mm_accdrv_process_sort 4760 11.4 6.301 7.218 6.301 7.218 calculate_norms 4752 9.8 5.577 6.235 5.577 6.235 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.047 5.163 mp_sum_l 807 5.4 3.058 4.218 3.058 4.218 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.073 3.885 mp_irecv_dv 6231 10.9 2.055 3.857 2.055 3.857 arnoldi_extremal 4 6.8 0.000 0.000 3.296 3.335 arnoldi_normal_ev 4 7.8 0.001 0.003 3.296 3.335 make_images_sizes 222 9.7 0.000 0.000 0.864 3.219 mp_alltoall_i44 222 10.7 0.863 3.218 0.863 3.218 build_subspace 16 8.4 0.009 0.012 3.196 3.198 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.245 3.069 ls_scf_post 1 4.0 0.000 0.000 3.049 3.062 ls_scf_store_result 1 5.0 0.000 0.000 2.878 2.912 dbcsr_special_finalize 555 9.7 0.005 0.006 2.264 2.830 dbcsr_merge_single_wm 555 10.7 0.456 0.600 2.256 2.820 make_images_pack 222 9.7 2.205 2.624 2.206 2.625 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.333 2.575 dbcsr_sort_data 658 11.4 2.059 2.557 2.059 2.557 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.460 2.071 2.462 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.313 2.390 buffer_matrices_ensure_size 222 8.7 1.753 2.120 1.753 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.795 1.797 rebuild_ks_matrix 3 7.3 0.000 0.000 1.786 1.787 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.786 1.787 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.837000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 2.110857E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.078 92.184 92.185 qs_energies 1 2.0 0.000 0.000 91.147 91.153 ls_scf 1 3.0 0.002 0.020 89.834 89.839 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.416 75.796 multiply_cannon 111 7.7 0.029 0.046 53.185 57.552 ls_scf_main 1 4.0 0.025 0.230 55.417 55.425 multiply_cannon_loop 111 8.7 0.116 0.125 49.923 53.570 density_matrix_trs4 2 5.0 0.003 0.015 49.383 49.618 ls_scf_init_scf 1 4.0 0.000 0.001 30.832 30.833 mp_waitall_1 9105 10.9 21.113 30.028 21.113 30.028 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.618 29.718 multiply_cannon_multrec 1332 9.7 13.131 16.910 22.423 27.353 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.208 27.221 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.682 20.468 make_m2s 222 7.7 0.006 0.007 15.370 16.010 make_images 222 8.7 1.583 1.983 15.340 15.982 dbcsr_mm_accdrv_process 4041 10.4 0.288 0.445 8.891 10.445 dbcsr_mm_accdrv_process_sort 4041 11.4 8.483 10.000 8.483 10.000 make_images_data 222 9.7 0.004 0.004 8.804 9.718 hybrid_alltoall_any 227 10.6 0.524 2.479 8.203 9.228 mp_sum_l 807 5.4 5.558 8.803 5.558 8.803 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.208 7.816 mp_irecv_dv 3311 11.0 3.187 7.747 3.187 7.747 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.290 6.981 calculate_norms 2376 9.8 6.005 6.694 6.005 6.694 multiply_cannon_sync_h2d 1332 9.7 4.780 5.872 4.780 5.872 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.140 5.344 arnoldi_extremal 4 6.8 0.000 0.000 4.690 4.712 arnoldi_normal_ev 4 7.8 0.006 0.015 4.690 4.712 build_subspace 16 8.4 0.014 0.021 4.420 4.424 ls_scf_post 1 4.0 0.000 0.003 3.583 3.589 ls_scf_store_result 1 5.0 0.000 0.000 3.305 3.404 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.185 3.386 dbcsr_matrix_vector_mult_local 304 10.0 2.742 3.222 2.744 3.224 ls_scf_dm_to_ks 2 5.0 0.002 0.017 2.811 2.924 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.260 2.667 make_images_pack 222 9.7 2.027 2.424 2.029 2.426 mp_allgather_i34 111 8.7 0.953 2.303 0.953 2.303 dbcsr_sort_data 436 11.2 1.814 2.042 1.814 2.042 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.914 1.916 rebuild_ks_matrix 3 7.3 0.000 0.000 1.900 1.903 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.900 1.903 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.185000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1709.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 2.722660E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.050 94.943 94.945 qs_energies 1 2.0 0.000 0.000 93.809 93.812 ls_scf 1 3.0 0.000 0.000 92.328 92.331 dbcsr_multiply_generic 111 6.7 0.016 0.016 76.546 76.808 ls_scf_main 1 4.0 0.000 0.000 57.571 57.575 multiply_cannon 111 7.7 0.040 0.097 52.780 57.089 multiply_cannon_loop 111 8.7 0.099 0.104 49.211 52.878 density_matrix_trs4 2 5.0 0.002 0.003 51.489 51.651 mp_waitall_1 7281 11.0 23.867 33.563 23.867 33.563 ls_scf_init_scf 1 4.0 0.000 0.000 31.232 31.235 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.762 29.821 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.343 27.358 multiply_cannon_multrec 888 9.7 12.624 15.310 21.223 24.517 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.070 22.534 make_m2s 222 7.7 0.006 0.007 17.164 18.424 make_images 222 8.7 1.978 2.284 17.126 18.384 make_images_data 222 9.7 0.003 0.004 9.831 10.875 hybrid_alltoall_any 227 10.6 0.616 2.851 9.514 10.806 dbcsr_mm_accdrv_process 3754 10.4 0.242 0.417 8.134 9.325 dbcsr_mm_accdrv_process_sort 3754 11.4 7.762 8.908 7.762 8.908 mp_sum_l 807 5.4 5.044 8.325 5.044 8.325 multiply_cannon_sync_h2d 888 9.7 6.024 7.589 6.024 7.589 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.580 7.098 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.433 6.901 mp_irecv_dv 2335 11.1 2.417 6.859 2.417 6.859 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.945 6.477 arnoldi_extremal 4 6.8 0.000 0.000 5.248 5.269 arnoldi_normal_ev 4 7.8 0.001 0.005 5.248 5.269 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.991 5.177 build_subspace 16 8.4 0.014 0.020 4.933 4.938 calculate_norms 1584 9.8 4.277 4.581 4.277 4.581 mp_allgather_i34 111 8.7 1.410 3.937 1.410 3.937 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.523 3.861 dbcsr_matrix_vector_mult_local 304 10.0 3.016 3.584 3.018 3.586 ls_scf_post 1 4.0 0.000 0.000 3.525 3.528 ls_scf_store_result 1 5.0 0.000 0.000 3.273 3.344 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.931 3.034 make_images_sizes 222 9.7 0.000 0.000 0.987 2.292 mp_alltoall_i44 222 10.7 0.986 2.292 0.986 2.292 dbcsr_sort_data 325 11.1 1.888 2.172 1.888 2.172 make_images_pack 222 9.7 1.830 2.137 1.832 2.139 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.983 1.985 rebuild_ks_matrix 3 7.3 0.000 0.000 1.965 1.967 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.012 1.965 1.967 dbcsr_data_release 9322 10.9 1.298 1.923 1.298 1.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.945000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2183.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 3.372274E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.077 97.963 97.964 qs_energies 1 2.0 0.000 0.000 97.198 97.234 ls_scf 1 3.0 0.000 0.001 95.304 95.340 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.456 78.679 ls_scf_main 1 4.0 0.000 0.002 58.932 58.933 multiply_cannon 111 7.7 0.055 0.134 51.594 57.045 density_matrix_trs4 2 5.0 0.009 0.056 52.673 52.799 multiply_cannon_loop 111 8.7 0.115 0.128 46.420 49.621 ls_scf_init_scf 1 4.0 0.001 0.011 32.827 32.829 ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.495 31.568 mp_waitall_1 6369 11.0 22.493 30.340 22.493 30.340 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 29.009 29.022 multiply_cannon_multrec 1332 9.7 14.209 17.607 22.134 25.357 make_m2s 222 7.7 0.006 0.007 21.017 22.485 make_images 222 8.7 3.148 3.603 20.967 22.437 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.989 17.621 make_images_data 222 9.7 0.004 0.004 11.728 13.443 hybrid_alltoall_any 227 10.6 0.795 3.797 10.988 12.972 dbcsr_mm_accdrv_process 3641 10.4 0.238 0.409 7.562 9.059 dbcsr_mm_accdrv_process_sort 3641 11.4 7.187 8.644 7.187 8.644 mp_sum_l 807 5.4 4.286 7.747 4.286 7.747 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.603 6.524 multiply_cannon_sync_h2d 1332 9.7 5.477 6.304 5.477 6.304 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.084 6.033 mp_irecv_dv 3229 10.9 2.061 5.969 2.061 5.969 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.249 5.930 arnoldi_extremal 4 6.8 0.000 0.000 5.395 5.412 arnoldi_normal_ev 4 7.8 0.001 0.005 5.395 5.412 build_subspace 16 8.4 0.014 0.021 5.058 5.064 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.637 4.827 mp_allgather_i34 111 8.7 2.267 4.677 2.267 4.677 calculate_norms 2376 9.8 4.199 4.579 4.199 4.579 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.690 3.996 dbcsr_matrix_vector_mult_local 304 10.0 3.182 3.681 3.184 3.683 ls_scf_post 1 4.0 0.000 0.001 3.545 3.583 dbcsr_sort_data 658 11.4 3.071 3.378 3.071 3.378 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.075 3.139 dbcsr_special_finalize 555 9.7 0.006 0.007 2.821 3.114 dbcsr_merge_single_wm 555 10.7 0.534 0.648 2.813 3.107 ls_scf_store_result 1 5.0 0.000 0.000 2.994 3.043 dbcsr_data_release 10477 10.7 1.579 2.403 1.579 2.403 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.063 2.064 rebuild_ks_matrix 3 7.3 0.000 0.000 2.039 2.041 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.039 2.041 dbcsr_finalize 304 7.8 0.049 0.061 1.794 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.964000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 4.636922E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.059 98.358 98.359 qs_energies 1 2.0 0.000 0.000 97.582 97.586 ls_scf 1 3.0 0.000 0.000 95.641 95.651 dbcsr_multiply_generic 111 6.7 0.017 0.018 76.674 76.840 ls_scf_main 1 4.0 0.000 0.000 61.556 61.557 multiply_cannon 111 7.7 0.084 0.179 54.543 59.833 density_matrix_trs4 2 5.0 0.002 0.003 54.261 54.364 multiply_cannon_loop 111 8.7 0.069 0.077 49.924 51.417 mp_waitall_1 5436 11.0 25.301 31.157 25.301 31.157 ls_scf_init_scf 1 4.0 0.000 0.000 30.536 30.541 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.177 29.215 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.005 27.013 multiply_cannon_multrec 444 9.7 13.981 16.364 21.084 23.951 make_m2s 222 7.7 0.004 0.005 17.415 19.993 make_images 222 8.7 3.733 4.438 17.353 19.933 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.560 15.147 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.929 14.034 make_images_data 222 9.7 0.003 0.004 9.616 12.180 hybrid_alltoall_any 227 10.6 0.790 3.765 9.399 11.893 multiply_cannon_sync_h2d 444 9.7 6.519 8.340 6.519 8.340 dbcsr_mm_accdrv_process 3003 10.4 0.164 0.341 6.810 7.956 dbcsr_mm_accdrv_process_sort 3003 11.4 6.495 7.609 6.495 7.609 mp_allgather_i34 111 8.7 2.847 7.038 2.847 7.038 arnoldi_extremal 4 6.8 0.000 0.000 6.001 6.009 arnoldi_normal_ev 4 7.8 0.002 0.005 6.001 6.009 build_subspace 16 8.4 0.015 0.019 5.610 5.619 mp_sum_l 807 5.4 2.756 4.899 2.756 4.899 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.509 4.658 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.284 4.482 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.607 4.390 mp_irecv_dv 1241 11.2 1.588 4.363 1.588 4.363 dbcsr_matrix_vector_mult_local 304 10.0 3.686 4.153 3.688 4.156 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.734 3.835 calculate_norms 792 9.8 3.586 3.711 3.586 3.711 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.870 3.704 ls_scf_post 1 4.0 0.000 0.000 3.550 3.554 ls_scf_store_result 1 5.0 0.000 0.000 3.329 3.374 make_images_sizes 222 9.7 0.000 0.000 1.139 3.261 mp_alltoall_i44 222 10.7 1.139 3.260 1.139 3.260 dbcsr_finalize 304 7.8 0.062 0.078 2.201 2.279 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.232 2.233 rebuild_ks_matrix 3 7.3 0.000 0.000 2.199 2.201 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.199 2.201 dbcsr_merge_all 275 8.9 0.474 0.534 2.052 2.117 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.359000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3627.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/eddef23af3f7f6c41d23d0ba171cfc643ffab15a_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 8.772551E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.082 0.101 109.831 109.832 qs_energies 1 2.0 0.000 0.000 108.055 108.070 ls_scf 1 3.0 0.000 0.000 105.089 105.103 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.999 78.187 ls_scf_main 1 4.0 0.000 0.000 66.090 66.091 density_matrix_trs4 2 5.0 0.002 0.003 56.746 56.826 multiply_cannon 111 7.7 0.133 0.178 49.304 50.271 multiply_cannon_loop 111 8.7 0.068 0.069 45.875 47.509 ls_scf_init_scf 1 4.0 0.000 0.000 34.989 34.990 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.317 33.343 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.131 30.140 mp_waitall_1 4527 11.1 21.442 25.760 21.442 25.760 make_m2s 222 7.7 0.005 0.005 23.879 24.801 make_images 222 8.7 4.615 4.981 23.773 24.693 multiply_cannon_multrec 444 9.7 17.868 18.702 22.571 23.141 hybrid_alltoall_any 227 10.6 1.668 3.655 12.855 15.711 make_images_data 222 9.7 0.003 0.003 13.059 15.425 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.830 10.670 multiply_cannon_sync_h2d 444 9.7 8.820 8.878 8.820 8.878 arnoldi_extremal 4 6.8 0.000 0.000 7.467 7.476 arnoldi_normal_ev 4 7.8 0.004 0.011 7.466 7.476 build_subspace 16 8.4 0.026 0.036 6.909 6.922 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.420 5.697 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.538 5.673 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.277 5.371 dbcsr_matrix_vector_mult_local 304 10.0 5.021 5.325 5.024 5.328 dbcsr_mm_accdrv_process 1814 10.4 0.302 0.669 4.526 4.781 dbcsr_mm_accdrv_process_sort 1814 11.4 4.178 4.310 4.178 4.310 ls_scf_post 1 4.0 0.000 0.000 4.011 4.025 mp_sum_l 807 5.4 2.497 3.912 2.497 3.912 make_images_sizes 222 9.7 0.000 0.000 1.453 3.617 mp_alltoall_i44 222 10.7 1.453 3.616 1.453 3.616 ls_scf_store_result 1 5.0 0.000 0.000 3.411 3.433 calculate_norms 792 9.8 3.269 3.327 3.269 3.327 mp_allgather_i34 111 8.7 1.064 3.265 1.064 3.265 dbcsr_finalize 304 7.8 0.082 0.089 3.099 3.165 dbcsr_merge_all 275 8.9 0.892 0.918 2.885 2.944 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.935 2.935 dbcsr_complete_redistribute 5 7.6 1.439 1.492 2.783 2.894 dbcsr_data_release 12724 10.6 2.340 2.860 2.340 2.860 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.587 2.588 matrix_ls_to_qs 2 6.0 0.000 0.000 2.442 2.561 rebuild_ks_matrix 3 7.3 0.000 0.000 2.521 2.522 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.521 2.522 dbcsr_sort_data 325 11.1 2.452 2.499 2.452 2.499 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.571 2.449 dbcsr_new_transposed 4 7.5 0.243 0.252 2.312 2.324 dbcsr_frobenius_norm 74 6.6 2.056 2.130 2.195 2.247 dbcsr_add_d 103 6.2 0.000 0.000 2.134 2.204 dbcsr_add_anytype 103 7.2 0.860 0.891 2.133 2.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.832000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6809.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: eddef23af3f7f6c41d23d0ba171cfc643ffab15a Summary: empty Status: OK