=== 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: fcb0f647ee85287ad0545ce1bbcb73069259cbaa ################# 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 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.10.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/01 job id: 43206116 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/02 job id: 43206117 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/03 job id: 43206119 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/04 job id: 43206120 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/05 job id: 43206121 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/06 job id: 43206122 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/07 job id: 43206123 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/08 job id: 43206124 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/09 job id: 43206125 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/10 job id: 43206126 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/11 job id: 43206127 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/12 job id: 43206129 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/13 job id: 43206130 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/14 job id: 43206131 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/15 job id: 43206133 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/16 job id: 43206134 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/17 job id: 43206135 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/18 job id: 43206136 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/19 job id: 43206137 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/20 job id: 43206138 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/21 job id: 43206139 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/22 job id: 43206140 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/23 job id: 43206141 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/24 job id: 43206142 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/25 job id: 43206143 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/26 job id: 43206144 --- 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 0.025 0.037 133.905 133.905 farming_run 1 2.0 133.319 133.322 133.872 133.874 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.455768E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.024 115.818 115.818 qs_energies 1 2.0 0.000 0.000 115.569 115.570 mp2_main 1 3.0 0.000 0.000 113.662 113.664 mp2_gpw_main 1 4.0 0.037 0.044 112.787 112.789 mp2_ri_gpw_compute_in 1 5.0 0.188 0.192 93.823 94.387 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.486 56.046 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.173 41.788 47.329 get_2c_integrals 1 6.0 0.003 0.045 37.473 38.117 integrate_v_rspace 273 8.0 0.439 0.451 25.169 30.368 pw_transfer 6555 10.6 0.370 0.383 27.446 28.076 grid_integrate_task_list 273 9.0 20.971 26.652 20.971 26.652 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.085 26.583 fft_wrap_pw1pw2_100 2178 12.4 1.220 1.439 23.647 24.142 compute_2c_integrals 1 7.0 0.012 0.012 19.724 19.725 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.952 19.426 mp2_eri_2c_integrate_gpw 1 9.0 2.348 2.409 18.950 19.424 rpa_ri_compute_en 1 5.0 0.000 0.000 18.840 19.153 cp_fm_cholesky_decompose 12 8.2 17.677 18.327 17.677 18.327 cholesky_decomp 1 7.0 0.000 0.000 16.590 17.238 fft3d_s 5443 13.4 16.201 16.692 16.223 16.713 ao_to_mo_and_store_B_mult_1 272 7.0 10.860 15.601 10.860 15.601 calculate_wavefunction 272 8.0 5.397 5.570 12.535 13.126 rpa_num_int 1 6.0 0.001 0.014 10.505 10.514 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.465 10.485 calc_mat_Q 8 8.0 0.000 0.000 9.332 9.434 contract_S_to_Q 8 9.0 0.000 0.000 8.754 8.856 calc_potential_gpw 544 9.5 0.005 0.006 8.298 8.665 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.267 8.590 potential_pw2rs 545 10.0 0.107 0.109 7.708 8.427 parallel_gemm_fm 14 9.1 0.000 0.000 8.330 8.409 parallel_gemm_fm_cosma 14 10.1 8.330 8.409 8.330 8.409 collocate_single_gaussian 272 10.0 0.040 0.044 7.505 7.753 create_integ_mat 1 6.0 0.033 0.046 7.676 7.686 array2fm 1 7.0 0.000 0.000 6.591 7.072 pw_scatter_s 2720 13.7 4.429 4.720 4.429 4.720 pw_gather_s 2722 13.2 3.864 4.193 3.864 4.193 array2fm_buffer_send 1 8.0 2.926 3.164 2.926 3.164 pw_poisson_solve 545 10.5 1.114 1.183 2.186 2.381 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.788528, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 0.071 0.106 396.801 396.803 farming_run 1 2.0 395.815 395.820 396.701 396.761 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.223193E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 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 0.013 0.043 209.643 209.644 qs_energies 1 2.0 0.000 0.000 209.355 209.367 scf_env_do_scf 1 3.0 0.000 0.000 106.226 106.227 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.335 105.342 rebuild_ks_matrix 4 6.0 0.000 0.000 105.333 105.341 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 105.333 105.341 hfx_ks_matrix 4 8.0 0.001 0.001 104.961 104.965 integrate_four_center 4 9.0 0.144 0.461 104.961 104.964 mp2_main 1 3.0 0.000 0.000 102.838 102.850 mp2_gpw_main 1 4.0 0.038 0.081 101.977 101.991 integrate_four_center_main 4 10.0 0.106 0.384 96.634 99.506 integrate_four_center_bin 263 11.0 96.528 99.260 96.528 99.260 init_scf_loop 1 4.0 0.000 0.000 92.211 92.212 mp2_ri_gpw_compute_in 1 5.0 0.069 0.090 74.989 76.118 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.440 55.594 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.166 42.146 47.223 integrate_v_rspace 95 8.0 0.400 0.569 28.522 33.437 pw_transfer 2240 10.6 0.144 0.165 29.846 30.257 ao_to_mo_and_store_B_mult_1 91 7.0 10.607 29.344 10.607 29.344 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.879 29.292 grid_integrate_task_list 95 9.0 23.831 28.955 23.831 28.955 mp2_ri_gpw_compute_en 1 5.0 0.070 0.189 26.811 28.491 fft_wrap_pw1pw2_100 730 12.4 1.247 1.474 26.616 27.043 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.853 1.914 24.892 24.902 get_2c_integrals 1 6.0 0.011 0.092 20.368 20.487 compute_2c_integrals 1 7.0 0.010 0.037 19.317 19.337 compute_2c_integrals_loop_lm 1 8.0 0.007 0.030 18.784 19.160 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.886 18.777 19.158 fft3d_s 1823 13.4 18.403 18.710 18.416 18.723 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.011 14.011 calculate_wavefunction 91 8.0 2.011 2.040 9.733 9.986 potential_pw2rs 186 10.0 0.034 0.035 8.622 9.188 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.588 8.769 9.098 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.195 8.691 local_gemm 172 8.0 8.215 8.546 8.215 8.546 mp2_ri_gpw_compute_en_comm 22 7.0 0.499 0.523 7.885 8.322 collocate_single_gaussian 91 10.0 0.025 0.109 7.846 8.161 calc_potential_gpw 182 9.5 0.002 0.002 7.860 8.161 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.430 6.339 6.430 mp_sendrecv_dm3 2068 8.0 5.921 6.363 5.921 6.363 mp_sync 38 10.4 3.072 6.091 3.072 6.091 pw_gather_s 912 13.2 4.941 5.420 4.941 5.420 pw_scatter_s 910 13.7 3.923 4.385 3.923 4.385 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.968730, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.993600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 1037546. MP_ISendRecv 45220 5520. MP_Wait 60486 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 0.015 0.029 51.684 51.685 qs_mol_dyn_low 1 2.0 0.003 0.004 51.460 51.469 qs_forces 11 3.9 0.002 0.003 51.397 51.399 qs_energies 11 4.9 0.001 0.002 49.927 49.936 scf_env_do_scf 11 5.9 0.000 0.001 43.471 43.471 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.385 41.386 dbcsr_multiply_generic 2286 12.5 0.095 0.098 33.481 33.951 qs_scf_new_mos 108 7.5 0.000 0.000 31.441 31.747 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.440 31.747 ot_scf_mini 108 9.5 0.002 0.002 29.840 30.032 multiply_cannon 2286 13.5 0.182 0.190 26.164 27.663 multiply_cannon_loop 2286 14.5 1.497 1.566 25.450 26.941 velocity_verlet 10 3.0 0.001 0.001 24.920 24.921 ot_mini 108 10.5 0.001 0.001 19.212 19.459 qs_ot_get_derivative 108 11.5 0.001 0.001 16.295 16.500 mp_waitall_1 267858 16.1 8.475 14.907 8.475 14.907 multiply_cannon_metrocomm3 54864 15.5 0.066 0.072 5.830 13.034 multiply_cannon_multrec 54864 15.5 4.219 6.530 7.955 11.558 rebuild_ks_matrix 119 8.3 0.000 0.000 7.844 7.964 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.844 7.964 multiply_cannon_sync_h2d 54864 15.5 5.873 7.501 5.873 7.501 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.922 7.035 mp_sum_l 7207 12.9 5.332 6.978 5.332 6.978 qs_ot_get_p 119 10.4 0.001 0.001 6.107 6.376 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.304 5.754 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.471 5.580 init_scf_run 11 5.9 0.000 0.001 5.245 5.245 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.245 5.245 dbcsr_mm_accdrv_process 76910 16.1 1.182 1.820 3.659 5.153 sum_up_and_integrate 119 10.3 0.012 0.014 4.515 4.521 integrate_v_rspace 119 11.3 0.002 0.002 4.503 4.511 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.026 4.097 calculate_rho_elec 119 8.7 0.011 0.016 4.025 4.096 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.410 3.460 jit_kernel_multiply 13 15.8 2.414 3.280 2.414 3.280 calculate_dm_sparse 119 9.5 0.000 0.000 3.036 3.156 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 1.737 3.145 calculate_first_density_matrix 1 7.0 0.000 0.000 3.088 3.091 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.863 3.073 apply_single 119 13.6 0.000 0.000 2.863 3.073 rs_pw_transfer 974 11.9 0.011 0.012 2.783 2.882 ot_diis_step 108 11.5 0.006 0.006 2.646 2.647 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.611 2.611 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.503 2.505 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.350 2.424 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.394 2.395 cp_fm_redistribute_end 50 14.0 2.170 2.370 2.175 2.371 cp_fm_diag_elpa_base 50 14.0 0.194 2.335 0.195 2.344 acc_transpose_blocks 54864 15.5 0.233 0.248 1.861 2.302 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.220 2.270 density_rs2pw 119 9.7 0.004 0.004 2.174 2.265 grid_integrate_task_list 119 12.3 2.012 2.114 2.012 2.114 wfi_extrapolate 11 7.9 0.001 0.001 2.097 2.097 init_scf_loop 11 6.9 0.000 0.000 2.068 2.069 potential_pw2rs 119 12.3 0.004 0.004 1.882 1.891 mp_sum_d 4125 12.0 1.238 1.828 1.238 1.828 pw_transfer 1439 11.6 0.051 0.055 1.664 1.739 make_m2s 4572 13.5 0.054 0.056 1.671 1.715 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.589 1.668 make_images 4572 14.5 0.132 0.138 1.588 1.631 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.600 1.620 mp_waitany 12084 13.8 1.246 1.451 1.246 1.451 fft3d_ps 1201 14.6 0.361 0.465 1.368 1.441 mp_alltoall_d11v 2130 13.8 1.275 1.423 1.275 1.423 grid_collocate_task_list 119 9.7 1.289 1.375 1.289 1.375 fft_wrap_pw1pw2_140 487 13.2 0.080 0.095 1.217 1.297 acc_transpose_blocks_kernels 54864 16.5 0.251 0.380 0.862 1.149 dbcsr_dot_sd 1205 11.9 0.047 0.059 0.701 1.127 parallel_gemm_fm 81 9.0 0.000 0.000 1.084 1.088 parallel_gemm_fm_cosma 81 10.0 1.084 1.088 1.084 1.088 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.685000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.818182, yerr=1.641406 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.686144E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1048916. MP_ISendRecv 33558 37093. MP_Wait 40318 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 0.042 0.093 39.603 39.604 qs_mol_dyn_low 1 2.0 0.003 0.003 39.167 39.174 qs_forces 11 3.9 0.002 0.002 39.062 39.064 qs_energies 11 4.9 0.008 0.029 37.362 37.366 scf_env_do_scf 11 5.9 0.001 0.002 32.057 32.058 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.460 29.461 dbcsr_multiply_generic 2286 12.5 0.101 0.103 21.563 21.925 qs_scf_new_mos 108 7.5 0.001 0.001 20.093 20.324 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.092 20.323 ot_scf_mini 108 9.5 0.002 0.004 19.176 19.353 velocity_verlet 10 3.0 0.002 0.008 18.700 18.702 multiply_cannon 2286 13.5 0.207 0.216 16.316 17.839 multiply_cannon_loop 2286 14.5 0.904 0.984 15.157 16.521 ot_mini 108 10.5 0.001 0.001 11.896 12.142 mp_waitall_1 217478 16.2 6.366 11.503 6.366 11.503 qs_ot_get_derivative 108 11.5 0.001 0.001 9.424 9.606 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.103 9.251 multiply_cannon_multrec 27432 15.5 1.973 4.385 5.888 8.651 rebuild_ks_matrix 119 8.3 0.000 0.000 7.310 7.462 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.025 7.309 7.461 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.478 6.618 dbcsr_mm_accdrv_process 47894 16.0 2.996 5.120 3.846 5.697 qs_ot_get_p 119 10.4 0.001 0.001 4.328 4.561 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.617 4.462 sum_up_and_integrate 119 10.3 0.024 0.027 4.308 4.314 integrate_v_rspace 119 11.3 0.002 0.002 4.283 4.292 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.060 4.141 apply_single 119 13.6 0.000 0.000 3.060 4.141 mp_sum_l 7207 12.9 2.115 4.030 2.115 4.030 init_scf_run 11 5.9 0.000 0.001 3.998 3.998 scf_env_initial_rho_setup 11 6.9 0.002 0.008 3.997 3.998 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.913 3.949 calculate_rho_elec 119 8.7 0.022 0.034 3.912 3.948 rs_pw_transfer 974 11.9 0.009 0.011 2.906 2.988 make_m2s 4572 13.5 0.053 0.054 2.721 2.952 make_images 4572 14.5 0.200 0.236 2.632 2.859 multiply_cannon_sync_h2d 27432 15.5 2.174 2.798 2.174 2.798 qs_ot_p2m_diag 50 11.0 0.009 0.012 2.728 2.747 init_scf_loop 11 6.9 0.003 0.017 2.572 2.573 calculate_first_density_matrix 1 7.0 0.001 0.004 2.420 2.425 ot_diis_step 108 11.5 0.010 0.011 2.421 2.423 density_rs2pw 119 9.7 0.004 0.004 2.253 2.325 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.207 2.300 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.288 2.288 jit_kernel_multiply 11 16.1 0.797 2.163 0.797 2.163 calculate_dm_sparse 119 9.5 0.000 0.001 2.083 2.159 potential_pw2rs 119 12.3 0.006 0.006 2.034 2.043 grid_integrate_task_list 119 12.3 1.835 1.934 1.835 1.934 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.924 1.925 pw_transfer 1439 11.6 0.063 0.067 1.876 1.912 cp_fm_redistribute_end 50 14.0 1.586 1.900 1.589 1.902 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.881 1.883 cp_fm_diag_elpa_base 50 14.0 0.303 1.835 0.311 1.866 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.787 1.825 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.673 1.715 make_images_data 4572 15.5 0.045 0.051 1.226 1.654 prepare_preconditioner 11 7.9 0.000 0.000 1.620 1.647 make_preconditioner 11 8.9 0.000 0.003 1.620 1.647 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.521 1.577 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.052 1.563 fft3d_ps 1201 14.6 0.501 0.553 1.496 1.530 wfi_extrapolate 11 7.9 0.001 0.001 1.513 1.513 acc_transpose_blocks 27432 15.5 0.111 0.115 1.198 1.498 mp_alltoall_d11v 2130 13.8 1.242 1.432 1.242 1.432 fft_wrap_pw1pw2_140 487 13.2 0.075 0.082 1.346 1.384 mp_allgather_i34 2286 14.5 0.603 1.378 0.603 1.378 grid_collocate_task_list 119 9.7 1.242 1.339 1.242 1.339 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.275 1.285 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.198 1.244 mp_sum_d 4125 12.0 0.695 1.177 0.695 1.177 qs_energies_init_hamiltonians 11 5.9 0.002 0.011 0.999 1.003 make_images_sizes 4572 15.5 0.005 0.005 0.679 0.974 mp_alltoall_i44 4572 16.5 0.674 0.970 0.674 0.970 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.899 0.913 acc_transpose_blocks_kernels 27432 16.5 0.182 0.272 0.657 0.867 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.608 0.810 0.864 dbcsr_dot_sd 1205 11.9 0.071 0.086 0.464 0.838 mp_alltoall_z22v 1201 16.6 0.753 0.828 0.753 0.828 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.604000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.818182, yerr=1.748671 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 523.694080E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.126 0.358 34.390 34.392 qs_mol_dyn_low 1 2.0 0.003 0.003 33.374 33.382 qs_forces 11 3.9 0.002 0.003 33.309 33.310 qs_energies 11 4.9 0.005 0.021 31.700 31.702 scf_env_do_scf 11 5.9 0.005 0.013 26.402 26.402 scf_env_do_scf_inner_loop 108 6.5 0.060 0.157 23.655 23.660 dbcsr_multiply_generic 2286 12.5 0.094 0.097 16.673 16.768 velocity_verlet 10 3.0 0.001 0.001 15.705 15.707 qs_scf_new_mos 108 7.5 0.001 0.001 15.110 15.130 qs_scf_loop_do_ot 108 8.5 0.003 0.008 15.109 15.129 ot_scf_mini 108 9.5 0.003 0.005 14.369 14.391 multiply_cannon 2286 13.5 0.196 0.203 13.106 13.854 multiply_cannon_loop 2286 14.5 0.638 0.670 12.276 13.071 ot_mini 108 10.5 0.001 0.001 8.924 8.945 qs_ot_get_derivative 108 11.5 0.001 0.001 7.414 7.437 multiply_cannon_multrec 18288 15.5 1.923 2.838 6.776 7.020 rebuild_ks_matrix 119 8.3 0.000 0.000 6.640 6.654 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.044 6.640 6.654 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.868 5.884 dbcsr_mm_accdrv_process 38222 16.0 4.236 5.469 4.768 5.618 mp_waitall_1 169478 16.3 3.335 4.470 3.335 4.470 sum_up_and_integrate 119 10.3 0.031 0.032 4.146 4.152 integrate_v_rspace 119 11.3 0.002 0.003 4.115 4.125 init_scf_run 11 5.9 0.001 0.003 3.687 3.687 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.686 3.687 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.562 3.659 calculate_rho_elec 119 8.7 0.030 0.031 3.561 3.658 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.765 3.399 qs_ot_get_p 119 10.4 0.001 0.001 3.231 3.251 rs_pw_transfer 974 11.9 0.009 0.009 2.647 2.849 init_scf_loop 11 6.9 0.005 0.015 2.717 2.718 calculate_first_density_matrix 1 7.0 0.008 0.035 2.429 2.432 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.418 2.401 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.044 2.360 apply_single 119 13.6 0.000 0.000 2.044 2.360 density_rs2pw 119 9.7 0.004 0.004 2.076 2.223 make_m2s 4572 13.5 0.045 0.046 1.999 2.147 make_images 4572 14.5 0.191 0.202 1.912 2.060 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.041 2.047 potential_pw2rs 119 12.3 0.007 0.008 1.907 1.917 grid_integrate_task_list 119 12.3 1.793 1.900 1.793 1.900 pw_transfer 1439 11.6 0.063 0.066 1.862 1.876 calculate_dm_sparse 119 9.5 0.000 0.000 1.828 1.837 prepare_preconditioner 11 7.9 0.000 0.000 1.814 1.816 make_preconditioner 11 8.9 0.001 0.003 1.814 1.816 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.772 1.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.775 1.776 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.765 1.766 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.660 1.751 mp_sum_l 7207 12.9 1.292 1.687 1.292 1.687 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.654 1.660 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.540 1.544 multiply_cannon_sync_h2d 18288 15.5 1.387 1.521 1.387 1.521 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.511 1.512 ot_diis_step 108 11.5 0.011 0.011 1.490 1.490 cp_fm_redistribute_end 50 14.0 1.121 1.490 1.122 1.490 fft3d_ps 1201 14.6 0.509 0.531 1.460 1.474 cp_fm_diag_elpa_base 50 14.0 0.351 1.425 0.366 1.465 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.345 1.361 jit_kernel_multiply 7 16.2 0.480 1.292 0.480 1.292 grid_collocate_task_list 119 9.7 1.204 1.287 1.204 1.287 acc_transpose_blocks 18288 15.5 0.076 0.078 1.239 1.263 wfi_extrapolate 11 7.9 0.001 0.001 1.209 1.209 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.190 make_images_data 4572 15.5 0.045 0.049 0.896 1.074 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.066 1.068 mp_alltoall_d11v 2130 13.8 0.838 1.045 0.838 1.045 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.773 0.980 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.901 0.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.851 0.853 mp_alltoall_z22v 1201 16.6 0.779 0.845 0.779 0.845 mp_waitany 9880 13.7 0.622 0.815 0.622 0.815 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 0.794 0.805 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.602 0.794 cp_fm_cholesky_invert 11 10.9 0.766 0.769 0.766 0.769 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.662 0.720 dbcsr_complete_redistribute 329 12.2 0.108 0.171 0.580 0.694 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.630 0.690 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.392000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=3.015113 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 547.856384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.056 36.193 36.193 qs_mol_dyn_low 1 2.0 0.003 0.005 35.721 35.790 qs_forces 11 3.9 0.002 0.003 35.624 35.626 qs_energies 11 4.9 0.043 0.337 33.904 33.911 scf_env_do_scf 11 5.9 0.001 0.001 28.108 28.109 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 24.535 24.535 dbcsr_multiply_generic 2286 12.5 0.101 0.104 18.224 18.326 velocity_verlet 10 3.0 0.001 0.001 17.931 17.934 qs_scf_new_mos 108 7.5 0.001 0.001 16.229 16.283 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.228 16.283 ot_scf_mini 108 9.5 0.002 0.003 15.274 15.322 multiply_cannon 2286 13.5 0.224 0.260 14.457 14.858 multiply_cannon_loop 2286 14.5 0.942 0.972 13.476 13.767 ot_mini 108 10.5 0.001 0.001 9.363 9.423 multiply_cannon_multrec 27432 15.5 2.335 3.039 8.609 9.022 qs_ot_get_derivative 108 11.5 0.001 0.001 7.519 7.568 dbcsr_mm_accdrv_process 47916 15.9 5.236 6.953 6.180 7.356 rebuild_ks_matrix 119 8.3 0.000 0.000 6.591 6.645 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.591 6.644 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.853 5.901 sum_up_and_integrate 119 10.3 0.035 0.038 3.843 3.851 init_scf_run 11 5.9 0.000 0.002 3.839 3.839 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.838 3.839 integrate_v_rspace 119 11.3 0.002 0.002 3.807 3.816 init_scf_loop 11 6.9 0.000 0.001 3.553 3.553 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.375 3.404 calculate_rho_elec 119 8.7 0.040 0.046 3.374 3.403 qs_ot_get_p 119 10.4 0.001 0.001 3.258 3.326 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.790 3.186 mp_waitall_1 145218 16.4 2.269 2.690 2.269 2.690 prepare_preconditioner 11 7.9 0.000 0.000 2.683 2.690 make_preconditioner 11 8.9 0.003 0.021 2.683 2.690 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.282 2.610 calculate_first_density_matrix 1 7.0 0.000 0.002 2.459 2.462 make_m2s 4572 13.5 0.055 0.057 2.326 2.416 rs_pw_transfer 974 11.9 0.009 0.009 2.212 2.356 make_images 4572 14.5 0.272 0.333 2.217 2.306 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.057 2.196 apply_single 119 13.6 0.000 0.000 2.056 2.196 calculate_dm_sparse 119 9.5 0.000 0.000 2.045 2.099 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.996 2.025 density_rs2pw 119 9.7 0.003 0.004 1.853 1.979 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.952 1.962 grid_integrate_task_list 119 12.3 1.826 1.905 1.826 1.905 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.868 1.870 pw_transfer 1439 11.6 0.062 0.066 1.822 1.853 jit_kernel_multiply 10 16.0 0.881 1.827 0.881 1.827 ot_diis_step 108 11.5 0.012 0.012 1.804 1.804 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.733 1.767 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.630 1.643 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.628 1.628 potential_pw2rs 119 12.3 0.008 0.009 1.606 1.610 acc_transpose_blocks 27432 15.5 0.113 0.115 1.465 1.481 fft3d_ps 1201 14.6 0.536 0.588 1.415 1.441 fft_wrap_pw1pw2_140 487 13.2 0.084 0.091 1.402 1.436 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.374 1.376 cp_fm_redistribute_end 50 14.0 0.903 1.348 0.905 1.350 cp_fm_diag_elpa_base 50 14.0 0.422 1.285 0.441 1.326 grid_collocate_task_list 119 9.7 1.220 1.324 1.220 1.324 wfi_extrapolate 11 7.9 0.001 0.001 1.323 1.323 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.761 1.288 mp_sum_l 7207 12.9 1.024 1.280 1.024 1.280 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 1.222 1.223 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.214 1.223 dbcsr_complete_redistribute 329 12.2 0.151 0.200 0.864 1.141 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.122 1.139 cp_fm_upper_to_full 72 13.5 0.810 1.120 0.810 1.120 multiply_cannon_sync_h2d 27432 15.5 0.987 1.063 0.987 1.063 make_images_data 4572 15.5 0.045 0.048 0.942 1.044 hybrid_alltoall_any 4725 16.4 0.061 0.151 0.809 0.973 mp_alltoall_d11v 2130 13.8 0.806 0.943 0.806 0.943 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.643 0.916 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.790 0.867 acc_transpose_blocks_kernels 27432 16.5 0.267 0.274 0.834 0.840 cp_fm_cholesky_invert 11 10.9 0.832 0.836 0.832 0.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.827 0.832 mp_alltoall_z22v 1201 16.6 0.760 0.788 0.760 0.788 mp_waitany 7280 13.7 0.610 0.785 0.610 0.785 rs_pw_transfer_RS2PW_140 130 11.5 0.107 0.111 0.610 0.761 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.708 0.751 mp_alltoall_i22 627 13.8 0.433 0.731 0.433 0.731 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.193000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=521.363636, yerr=2.267266 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 620.584960E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.087 28.616 28.616 qs_mol_dyn_low 1 2.0 0.003 0.004 28.166 28.186 qs_forces 11 3.9 0.002 0.002 28.102 28.103 qs_energies 11 4.9 0.006 0.007 26.394 26.396 scf_env_do_scf 11 5.9 0.000 0.001 21.684 21.685 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.044 19.044 velocity_verlet 10 3.0 0.001 0.001 14.611 14.614 dbcsr_multiply_generic 2286 12.5 0.093 0.096 12.392 12.518 qs_scf_new_mos 108 7.5 0.001 0.001 11.319 11.343 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.319 11.342 ot_scf_mini 108 9.5 0.002 0.002 10.626 10.652 multiply_cannon 2286 13.5 0.229 0.238 9.770 10.077 multiply_cannon_loop 2286 14.5 0.331 0.342 8.835 9.072 ot_mini 108 10.5 0.001 0.001 6.002 6.031 multiply_cannon_multrec 9144 15.5 1.635 1.865 5.819 6.007 rebuild_ks_matrix 119 8.3 0.000 0.000 5.898 5.922 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.897 5.922 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.256 5.277 qs_ot_get_derivative 108 11.5 0.001 0.001 4.680 4.705 dbcsr_mm_accdrv_process 12550 15.8 3.048 4.043 4.083 4.181 sum_up_and_integrate 119 10.3 0.037 0.041 3.635 3.640 integrate_v_rspace 119 11.3 0.002 0.003 3.598 3.603 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.306 3.312 calculate_rho_elec 119 8.7 0.059 0.061 3.305 3.312 init_scf_run 11 5.9 0.000 0.001 3.275 3.275 scf_env_initial_rho_setup 11 6.9 0.002 0.002 3.274 3.274 qs_ot_get_p 119 10.4 0.001 0.001 2.839 2.872 init_scf_loop 11 6.9 0.000 0.000 2.619 2.620 mp_waitall_1 121218 16.5 1.935 2.430 1.935 2.430 calculate_first_density_matrix 1 7.0 0.000 0.000 2.120 2.121 make_m2s 4572 13.5 0.035 0.036 1.813 1.945 grid_integrate_task_list 119 12.3 1.846 1.912 1.846 1.912 prepare_preconditioner 11 7.9 0.000 0.000 1.874 1.877 make_preconditioner 11 8.9 0.000 0.000 1.874 1.877 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.856 1.858 make_images 4572 14.5 0.268 0.301 1.722 1.852 rs_pw_transfer 974 11.9 0.008 0.008 1.750 1.831 pw_transfer 1439 11.6 0.063 0.065 1.792 1.802 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.756 1.785 density_rs2pw 119 9.7 0.003 0.003 1.704 1.780 jit_kernel_multiply 10 15.8 0.997 1.752 0.997 1.752 calculate_dm_sparse 119 9.5 0.000 0.000 1.719 1.739 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.702 1.713 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.655 1.655 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.586 1.599 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.582 1.583 potential_pw2rs 119 12.3 0.010 0.010 1.410 1.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.404 1.411 fft3d_ps 1201 14.6 0.539 0.550 1.370 1.379 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.363 1.375 grid_collocate_task_list 119 9.7 1.273 1.355 1.273 1.355 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.349 1.350 cp_fm_redistribute_end 50 14.0 0.669 1.327 0.670 1.327 cp_fm_diag_elpa_base 50 14.0 0.611 1.255 0.655 1.311 ot_diis_step 108 11.5 0.012 0.013 1.307 1.307 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.213 1.214 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.181 1.201 apply_single 119 13.6 0.000 0.000 1.180 1.200 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.152 1.166 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.124 1.129 wfi_extrapolate 11 7.9 0.001 0.001 1.108 1.108 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.834 1.058 make_images_data 4572 15.5 0.039 0.042 0.853 1.021 cp_fm_cholesky_invert 11 10.9 0.965 0.968 0.965 0.968 acc_transpose_blocks 9144 15.5 0.039 0.040 0.917 0.947 mp_alltoall_d11v 2130 13.8 0.866 0.931 0.866 0.931 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.916 multiply_cannon_sync_h2d 9144 15.5 0.711 0.801 0.711 0.801 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.402 0.781 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.764 0.767 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.740 0.748 mp_alltoall_z22v 1201 16.6 0.705 0.736 0.705 0.736 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.670 0.720 mp_allgather_i34 2286 14.5 0.269 0.702 0.269 0.702 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.673 0.702 dbcsr_complete_redistribute 329 12.2 0.164 0.173 0.562 0.593 jit_kernel_transpose 5 15.6 0.557 0.586 0.557 0.586 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.616000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.818182, yerr=2.948595 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 751.472640E+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_ISendRecv 4998 189067. MP_Wait 8898 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 0.037 0.047 42.130 42.131 qs_mol_dyn_low 1 2.0 0.005 0.019 41.788 41.807 qs_forces 11 3.9 0.017 0.022 41.354 41.359 qs_energies 11 4.9 0.002 0.002 39.351 39.355 scf_env_do_scf 11 5.9 0.001 0.001 33.637 33.637 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.591 25.592 velocity_verlet 10 3.0 0.001 0.001 23.752 23.798 dbcsr_multiply_generic 2286 12.5 0.102 0.103 17.797 18.021 qs_scf_new_mos 108 7.5 0.001 0.001 16.446 16.550 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.446 16.549 ot_scf_mini 108 9.5 0.002 0.002 15.347 15.448 multiply_cannon 2286 13.5 0.302 0.308 13.655 14.622 multiply_cannon_loop 2286 14.5 0.344 0.348 12.359 13.248 ot_mini 108 10.5 0.001 0.001 9.064 9.185 multiply_cannon_multrec 9144 15.5 3.398 4.723 8.548 8.651 init_scf_loop 11 6.9 0.000 0.000 8.019 8.021 rebuild_ks_matrix 119 8.3 0.000 0.000 7.008 7.152 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.007 7.151 prepare_preconditioner 11 7.9 0.000 0.000 7.084 7.098 make_preconditioner 11 8.9 0.000 0.000 7.084 7.098 qs_ot_get_derivative 108 11.5 0.001 0.001 6.979 7.079 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.616 6.970 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.335 6.463 dbcsr_mm_accdrv_process 12550 15.8 4.166 5.640 5.027 6.360 cp_fm_upper_to_full 72 14.2 3.184 4.590 3.184 4.590 sum_up_and_integrate 119 10.3 0.064 0.066 3.785 3.791 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.783 3.787 calculate_rho_elec 119 8.7 0.118 0.121 3.783 3.787 mp_waitall_1 97218 16.6 2.825 3.749 2.825 3.749 integrate_v_rspace 119 11.3 0.003 0.003 3.721 3.727 init_scf_run 11 5.9 0.000 0.001 3.638 3.638 scf_env_initial_rho_setup 11 6.9 0.002 0.007 3.638 3.638 qs_ot_get_p 119 10.4 0.001 0.001 3.481 3.621 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.535 2.943 dbcsr_complete_redistribute 329 12.2 0.289 0.293 2.058 2.891 make_m2s 4572 13.5 0.039 0.039 2.525 2.724 make_images 4572 14.5 0.352 0.382 2.403 2.602 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.713 2.543 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.225 2.498 apply_single 119 13.6 0.000 0.000 2.225 2.498 mp_alltoall_i22 627 13.8 1.462 2.302 1.462 2.302 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.463 2.285 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.358 2.247 calculate_dm_sparse 119 9.5 0.000 0.000 2.188 2.204 calculate_first_density_matrix 1 7.0 0.000 0.000 2.194 2.197 pw_transfer 1439 11.6 0.066 0.066 2.152 2.157 qs_ot_p2m_diag 50 11.0 0.043 0.047 2.107 2.109 grid_integrate_task_list 119 12.3 2.034 2.066 2.034 2.066 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.057 2.062 ot_diis_step 108 11.5 0.014 0.014 2.054 2.054 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.882 1.883 mp_sum_l 7207 12.9 1.093 1.882 1.093 1.882 density_rs2pw 119 9.7 0.003 0.003 1.857 1.881 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.825 1.826 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.759 1.811 qs_energies_init_hamiltonians 11 5.9 0.031 0.032 1.795 1.796 fft_wrap_pw1pw2_140 487 13.2 0.088 0.091 1.703 1.709 fft3d_ps 1201 14.6 0.567 0.577 1.691 1.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.586 1.603 cp_fm_cholesky_invert 11 10.9 1.599 1.603 1.599 1.603 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.294 1.582 make_images_data 4572 15.5 0.043 0.046 1.271 1.536 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.508 1.508 cp_fm_diag_elpa_base 50 14.0 1.360 1.412 1.506 1.506 grid_collocate_task_list 119 9.7 1.470 1.486 1.470 1.486 rs_pw_transfer 974 11.9 0.009 0.009 1.429 1.454 jit_kernel_multiply 8 15.3 0.833 1.405 0.833 1.405 wfi_extrapolate 11 7.9 0.001 0.001 1.384 1.384 mp_alltoall_d11v 2130 13.8 1.229 1.287 1.229 1.287 potential_pw2rs 119 12.3 0.014 0.014 1.268 1.271 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.249 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.170 1.193 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.094 1.108 multiply_cannon_sync_h2d 9144 15.5 1.041 1.044 1.041 1.044 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.988 1.036 mp_alltoall_z22v 1201 16.6 0.987 1.004 0.987 1.004 qs_create_task_list 11 7.9 0.001 0.001 0.954 0.966 generate_qs_task_list 11 8.9 0.373 0.393 0.953 0.965 acc_transpose_blocks 9144 15.5 0.038 0.039 0.910 0.932 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.886 0.901 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.131000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=707.545455, yerr=11.765617 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 502.013952E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 502626. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.153 85.540 85.550 qs_mol_dyn_low 1 2.0 0.004 0.006 84.867 84.967 qs_forces 11 3.9 0.002 0.002 84.657 84.658 qs_energies 11 4.9 0.020 0.056 81.765 81.808 scf_env_do_scf 11 5.9 0.001 0.002 72.324 72.326 scf_env_do_scf_inner_loop 99 6.5 0.002 0.009 66.539 66.539 dbcsr_multiply_generic 2055 12.4 0.108 0.111 53.049 53.411 qs_scf_new_mos 99 7.5 0.000 0.001 49.186 49.289 qs_scf_loop_do_ot 99 8.5 0.029 0.078 49.185 49.289 ot_scf_mini 99 9.5 0.003 0.004 46.703 46.854 multiply_cannon 2055 13.4 0.177 0.185 42.891 43.989 velocity_verlet 10 3.0 0.016 0.123 43.672 43.672 multiply_cannon_loop 2055 14.4 1.553 1.594 41.824 42.901 ot_mini 99 10.5 0.001 0.001 28.418 28.558 qs_ot_get_derivative 99 11.5 0.001 0.002 21.539 21.647 multiply_cannon_multrec 49320 15.4 12.017 12.654 17.112 17.803 rebuild_ks_matrix 110 8.3 0.000 0.001 14.659 14.761 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.020 14.658 14.761 mp_waitall_1 241148 16.1 12.560 13.318 12.560 13.318 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.898 12.980 multiply_cannon_sync_h2d 49320 15.4 9.799 10.347 9.799 10.347 qs_ot_get_p 110 10.4 0.001 0.001 9.624 9.759 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 7.160 8.464 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.430 7.970 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.145 7.728 apply_single 110 13.6 0.000 0.000 7.145 7.728 sum_up_and_integrate 110 10.3 0.036 0.042 7.220 7.234 integrate_v_rspace 110 11.3 0.002 0.003 7.184 7.206 init_scf_run 11 5.9 0.001 0.002 7.155 7.156 scf_env_initial_rho_setup 11 6.9 0.002 0.004 7.154 7.156 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.767 6.828 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.481 6.581 calculate_rho_elec 110 8.6 0.020 0.024 6.481 6.581 ot_diis_step 99 11.5 0.005 0.006 6.531 6.531 mp_sum_l 6514 12.8 5.555 6.320 5.555 6.320 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.117 6.141 init_scf_loop 11 6.9 0.001 0.004 5.751 5.751 dbcsr_mm_accdrv_process 87628 16.1 2.097 2.206 4.976 5.261 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.103 5.103 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.598 4.600 cp_fm_redistribute_end 48 14.0 3.997 4.569 4.000 4.569 cp_fm_diag_elpa_base 48 14.0 0.561 4.498 0.565 4.524 make_m2s 4110 13.4 0.061 0.066 4.214 4.357 multiply_cannon_metrocomm1 49320 15.4 0.058 0.062 2.934 4.292 make_images 4110 14.4 0.177 0.191 4.117 4.263 rs_pw_transfer 902 11.9 0.012 0.013 4.009 4.218 wfi_extrapolate 11 7.9 0.001 0.001 4.184 4.184 calculate_dm_sparse 110 9.5 0.000 0.001 3.874 3.976 density_rs2pw 110 9.6 0.004 0.004 3.505 3.690 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.674 3.678 prepare_preconditioner 11 7.9 0.000 0.000 3.547 3.568 make_preconditioner 11 8.9 0.001 0.006 3.547 3.568 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.409 3.449 grid_integrate_task_list 110 12.3 3.253 3.390 3.253 3.390 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.314 3.372 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.302 3.348 pw_transfer 1331 11.6 0.054 0.067 3.104 3.171 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.017 3.084 calculate_first_density_matrix 1 7.0 0.002 0.007 2.872 2.881 potential_pw2rs 110 12.3 0.006 0.007 2.776 2.806 mp_alltoall_d11v 2046 13.8 2.305 2.670 2.305 2.670 jit_kernel_multiply 13 15.9 2.594 2.624 2.594 2.624 fft3d_ps 1111 14.6 0.752 0.839 2.556 2.617 fft_wrap_pw1pw2_140 451 13.1 0.168 0.187 2.487 2.555 mp_sum_d 3879 11.9 1.737 2.324 1.737 2.324 acc_transpose_blocks 49320 15.4 0.224 0.234 2.196 2.275 grid_collocate_task_list 110 9.6 2.089 2.218 2.089 2.218 mp_waitany 14300 13.8 1.884 2.153 1.884 2.153 make_images_data 4110 15.4 0.043 0.045 1.931 2.088 hybrid_alltoall_any 4261 16.3 0.082 0.479 1.662 2.008 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.904 1.923 cp_fm_cholesky_invert 11 10.9 1.910 1.914 1.910 1.914 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.712 1.744 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.550000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.636364, yerr=3.023325 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 585.904128E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2234200. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.106 69.878 69.879 qs_mol_dyn_low 1 2.0 0.003 0.005 69.469 69.479 qs_forces 11 3.9 0.002 0.003 69.401 69.402 qs_energies 11 4.9 0.011 0.020 66.045 66.050 scf_env_do_scf 11 5.9 0.001 0.001 57.242 57.245 scf_env_do_scf_inner_loop 99 6.5 0.004 0.009 49.143 49.147 dbcsr_multiply_generic 2055 12.4 0.114 0.120 38.048 38.267 velocity_verlet 10 3.0 0.001 0.002 36.999 37.000 qs_scf_new_mos 99 7.5 0.001 0.001 33.065 33.198 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.064 33.197 multiply_cannon 2055 13.4 0.222 0.245 31.146 32.473 ot_scf_mini 99 9.5 0.003 0.004 31.394 31.508 multiply_cannon_loop 2055 14.4 0.925 0.962 29.776 30.711 ot_mini 99 10.5 0.001 0.001 18.604 18.729 multiply_cannon_multrec 24660 15.4 7.572 9.240 13.820 15.423 rebuild_ks_matrix 110 8.3 0.000 0.001 13.836 13.990 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.836 13.990 qs_ot_get_derivative 99 11.5 0.001 0.001 12.740 12.858 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.213 12.359 mp_waitall_1 186928 16.3 8.178 10.496 8.178 10.496 multiply_cannon_sync_h2d 24660 15.4 6.980 8.305 6.980 8.305 init_scf_loop 11 6.9 0.004 0.031 8.059 8.075 multiply_cannon_metrocomm3 24660 15.4 0.068 0.071 5.287 7.875 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.572 7.271 apply_single 110 13.6 0.000 0.001 6.571 7.271 sum_up_and_integrate 110 10.3 0.052 0.060 6.689 6.705 integrate_v_rspace 110 11.3 0.002 0.002 6.637 6.653 dbcsr_mm_accdrv_process 52282 16.1 4.694 5.519 6.090 6.396 init_scf_run 11 5.9 0.000 0.001 6.340 6.341 scf_env_initial_rho_setup 11 6.9 0.029 0.091 6.339 6.341 qs_ot_get_p 110 10.4 0.001 0.002 6.131 6.277 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.936 5.953 calculate_rho_elec 110 8.6 0.039 0.047 5.936 5.952 prepare_preconditioner 11 7.9 0.000 0.000 5.898 5.914 make_preconditioner 11 8.9 0.000 0.002 5.898 5.914 ot_diis_step 99 11.5 0.010 0.010 5.811 5.811 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.457 5.623 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.815 5.493 make_m2s 4110 13.4 0.057 0.060 4.323 4.795 make_images 4110 14.4 0.401 0.446 4.213 4.682 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.161 4.182 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.713 3.714 pw_transfer 1331 11.6 0.065 0.072 3.449 3.592 wfi_extrapolate 11 7.9 0.001 0.001 3.581 3.581 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.343 3.487 density_rs2pw 110 9.6 0.004 0.004 3.219 3.394 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.302 3.362 rs_pw_transfer 902 11.9 0.012 0.014 3.163 3.356 grid_integrate_task_list 110 12.3 3.143 3.307 3.143 3.307 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.281 3.283 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.149 3.151 cp_fm_redistribute_end 48 14.0 2.338 3.115 2.340 3.115 cp_fm_diag_elpa_base 48 14.0 0.740 3.003 0.772 3.090 calculate_dm_sparse 110 9.5 0.001 0.001 3.007 3.038 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.915 2.976 fft_wrap_pw1pw2_140 451 13.1 0.199 0.218 2.747 2.890 make_images_data 4110 15.4 0.047 0.050 2.399 2.880 fft3d_ps 1111 14.6 1.075 1.269 2.703 2.833 hybrid_alltoall_any 4261 16.3 0.103 0.442 2.120 2.803 cp_fm_cholesky_invert 11 10.9 2.773 2.780 2.773 2.780 mp_sum_l 6514 12.8 2.007 2.736 2.007 2.736 calculate_first_density_matrix 1 7.0 0.001 0.003 2.646 2.677 potential_pw2rs 110 12.3 0.008 0.009 2.534 2.558 grid_collocate_task_list 110 9.6 2.121 2.242 2.121 2.242 jit_kernel_multiply 11 16.2 1.042 2.138 1.042 2.138 mp_alltoall_d11v 2046 13.8 1.907 2.133 1.907 2.133 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.990 2.014 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.926 1.928 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.812 1.828 multiply_cannon_metrocomm4 22605 15.4 0.074 0.080 0.791 1.747 mp_allgather_i34 2055 14.4 0.702 1.734 0.702 1.734 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.572 1.584 acc_transpose_blocks 24660 15.4 0.112 0.116 1.538 1.568 mp_irecv_dv 57340 16.2 0.668 1.532 0.668 1.532 dbcsr_complete_redistribute 325 12.2 0.239 0.296 1.231 1.504 mp_sum_d 3879 11.9 1.101 1.497 1.101 1.497 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.473 cp_fm_cholesky_decompose 22 10.9 1.436 1.442 1.436 1.442 mp_alltoall_z22v 1111 16.6 1.366 1.442 1.366 1.442 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.879000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.630757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 661.241856E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.066 0.112 63.043 63.047 qs_mol_dyn_low 1 2.0 0.003 0.003 62.388 62.398 qs_forces 11 3.9 0.002 0.003 62.307 62.311 qs_energies 11 4.9 0.006 0.022 59.099 59.103 scf_env_do_scf 11 5.9 0.001 0.002 50.618 50.618 scf_env_do_scf_inner_loop 99 6.5 0.004 0.009 41.284 41.285 velocity_verlet 10 3.0 0.001 0.001 33.805 33.807 dbcsr_multiply_generic 2055 12.4 0.112 0.118 29.250 29.591 qs_scf_new_mos 99 7.5 0.001 0.001 26.447 26.540 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.446 26.539 ot_scf_mini 99 9.5 0.004 0.005 25.190 25.290 multiply_cannon 2055 13.4 0.213 0.228 22.351 23.570 multiply_cannon_loop 2055 14.4 0.619 0.635 21.014 22.245 ot_mini 99 10.5 0.001 0.001 14.208 14.313 rebuild_ks_matrix 110 8.3 0.000 0.000 12.616 12.769 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.615 12.769 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.146 11.285 mp_waitall_1 146766 16.3 7.726 10.628 7.726 10.628 multiply_cannon_multrec 16440 15.4 3.931 4.776 9.681 10.552 qs_ot_get_derivative 99 11.5 0.001 0.001 9.713 9.812 init_scf_loop 11 6.9 0.001 0.002 9.292 9.293 prepare_preconditioner 11 7.9 0.000 0.000 7.355 7.377 make_preconditioner 11 8.9 0.001 0.005 7.355 7.376 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.409 7.301 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.661 7.034 sum_up_and_integrate 110 10.3 0.060 0.060 6.656 6.670 integrate_v_rspace 110 11.3 0.002 0.002 6.596 6.610 qs_ot_get_p 110 10.4 0.001 0.001 6.044 6.192 init_scf_run 11 5.9 0.000 0.001 5.796 5.799 scf_env_initial_rho_setup 11 6.9 0.003 0.017 5.796 5.799 dbcsr_mm_accdrv_process 34862 16.1 4.603 5.294 5.607 5.751 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.641 5.654 calculate_rho_elec 110 8.6 0.058 0.058 5.640 5.654 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.985 5.473 apply_single 110 13.6 0.000 0.000 4.985 5.473 make_m2s 4110 13.4 0.050 0.052 4.463 4.800 make_images 4110 14.4 0.395 0.513 4.347 4.682 ot_diis_step 99 11.5 0.010 0.011 4.449 4.450 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.147 4.154 multiply_cannon_sync_h2d 16440 15.4 3.650 4.137 3.650 4.137 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.348 3.990 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.759 3.760 grid_integrate_task_list 110 12.3 3.189 3.390 3.189 3.390 rs_pw_transfer 902 11.9 0.010 0.011 3.040 3.314 pw_transfer 1331 11.6 0.064 0.071 3.220 3.229 density_rs2pw 110 9.6 0.004 0.004 2.924 3.161 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.140 3.142 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.114 3.124 cp_fm_redistribute_end 48 14.0 1.945 3.100 1.947 3.101 cp_fm_diag_elpa_base 48 14.0 1.088 2.961 1.148 3.066 wfi_extrapolate 11 7.9 0.001 0.001 3.040 3.040 cp_fm_cholesky_invert 11 10.9 3.026 3.032 3.026 3.032 make_images_data 4110 15.4 0.043 0.047 2.545 3.005 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.214 2.905 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.884 2.886 calculate_first_density_matrix 1 7.0 0.003 0.009 2.666 2.672 fft_wrap_pw1pw2_140 451 13.1 0.208 0.212 2.601 2.611 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.528 2.581 calculate_dm_sparse 110 9.5 0.001 0.001 2.529 2.561 mp_sum_l 6514 12.8 1.827 2.517 1.827 2.517 potential_pw2rs 110 12.3 0.011 0.011 2.489 2.510 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.453 2.506 fft3d_ps 1111 14.6 1.066 1.077 2.432 2.449 grid_collocate_task_list 110 9.6 2.179 2.351 2.179 2.351 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.864 2.333 mp_alltoall_d11v 2046 13.8 1.861 2.316 1.861 2.316 qs_energies_init_hamiltonians 11 5.9 0.009 0.025 2.217 2.220 mp_irecv_dv 48980 15.7 0.795 2.211 0.795 2.211 dbcsr_complete_redistribute 325 12.2 0.348 0.427 1.627 2.105 cp_fm_upper_to_full 70 13.6 1.396 1.893 1.396 1.893 cp_fm_cholesky_decompose 22 10.9 1.773 1.790 1.773 1.790 mp_allgather_i34 2055 14.4 0.663 1.772 0.663 1.772 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.672 1.690 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.099 1.554 jit_kernel_multiply 8 16.5 0.612 1.491 0.612 1.491 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.461 1.472 mp_waitany 17072 13.8 1.226 1.452 1.226 1.452 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.353 1.429 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.279 1.349 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.336 1.344 rs_gather_matrices 110 12.3 0.137 0.150 0.868 1.326 mp_sum_d 3877 11.9 0.906 1.290 0.906 1.290 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.047000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.636364, yerr=8.326002 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 732.864512E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.075 0.190 66.456 66.457 qs_mol_dyn_low 1 2.0 0.003 0.005 65.890 65.899 qs_forces 11 3.9 0.003 0.005 65.801 65.802 qs_energies 11 4.9 0.004 0.008 62.424 62.429 scf_env_do_scf 11 5.9 0.001 0.002 53.843 53.846 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.623 41.624 velocity_verlet 10 3.0 0.002 0.010 37.568 37.570 dbcsr_multiply_generic 2055 12.4 0.117 0.127 29.778 30.005 qs_scf_new_mos 99 7.5 0.001 0.001 26.935 27.077 qs_scf_loop_do_ot 99 8.5 0.001 0.002 26.935 27.077 ot_scf_mini 99 9.5 0.003 0.006 25.287 25.392 multiply_cannon 2055 13.4 0.243 0.275 22.616 23.380 multiply_cannon_loop 2055 14.4 0.886 0.905 21.057 21.696 ot_mini 99 10.5 0.001 0.001 14.356 14.486 multiply_cannon_multrec 24660 15.4 4.165 6.791 12.608 13.671 rebuild_ks_matrix 110 8.3 0.000 0.000 12.119 12.223 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.119 12.223 init_scf_loop 11 6.9 0.001 0.002 12.174 12.175 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.746 10.840 prepare_preconditioner 11 7.9 0.000 0.000 10.387 10.405 make_preconditioner 11 8.9 0.002 0.018 10.387 10.405 qs_ot_get_derivative 99 11.5 0.004 0.022 10.167 10.278 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.576 10.021 dbcsr_mm_accdrv_process 52304 16.0 6.721 7.797 8.297 9.209 mp_waitall_1 126806 16.4 4.702 6.812 4.702 6.812 sum_up_and_integrate 110 10.3 0.068 0.071 6.495 6.521 integrate_v_rspace 110 11.3 0.002 0.003 6.427 6.451 qs_ot_get_p 110 10.4 0.001 0.001 5.879 6.030 make_m2s 4110 13.4 0.060 0.062 5.476 5.858 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.771 5.779 calculate_rho_elec 110 8.6 0.077 0.081 5.771 5.778 init_scf_run 11 5.9 0.000 0.001 5.736 5.737 scf_env_initial_rho_setup 11 6.9 0.005 0.017 5.736 5.737 make_images 4110 14.4 0.576 0.697 5.335 5.716 cp_fm_upper_to_full 70 13.8 3.290 4.677 3.290 4.677 ot_diis_step 99 11.5 0.011 0.012 4.148 4.149 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.045 4.131 apply_single 110 13.6 0.000 0.000 4.045 4.131 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.028 4.043 dbcsr_complete_redistribute 325 12.2 0.422 0.487 2.798 3.935 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.530 3.531 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.478 3.484 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.390 3.447 grid_integrate_task_list 110 12.3 3.288 3.412 3.288 3.412 pw_transfer 1331 11.6 0.064 0.071 3.365 3.406 multiply_cannon_sync_h2d 24660 15.4 3.194 3.359 3.194 3.359 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.221 3.350 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.260 3.304 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.117 3.182 hybrid_alltoall_any 4261 16.3 0.120 0.457 2.472 3.171 make_images_data 4110 15.4 0.046 0.049 2.757 3.161 wfi_extrapolate 11 7.9 0.001 0.001 3.015 3.015 cp_fm_cholesky_invert 11 10.9 2.999 3.008 2.999 3.008 calculate_dm_sparse 110 9.5 0.001 0.001 2.967 3.007 density_rs2pw 110 9.6 0.004 0.004 2.880 2.981 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.800 2.900 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.891 2.893 mp_alltoall_i22 605 13.7 1.669 2.871 1.669 2.871 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.859 2.861 cp_fm_redistribute_end 48 14.0 1.436 2.856 1.437 2.857 cp_fm_diag_elpa_base 48 14.0 1.337 2.721 1.415 2.833 rs_pw_transfer 902 11.9 0.010 0.011 2.630 2.779 fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 2.729 2.773 calculate_first_density_matrix 1 7.0 0.007 0.028 2.626 2.634 fft3d_ps 1111 14.6 1.062 1.093 2.565 2.596 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.439 2.477 grid_collocate_task_list 110 9.6 2.221 2.401 2.221 2.401 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.323 2.325 potential_pw2rs 110 12.3 0.012 0.013 2.250 2.280 jit_kernel_multiply 12 15.8 1.242 2.219 1.242 2.219 mp_alltoall_d11v 2046 13.8 2.009 2.204 2.009 2.204 cp_fm_cholesky_decompose 22 10.9 1.802 1.836 1.802 1.836 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.743 1.768 mp_sum_l 6514 12.8 1.022 1.718 1.022 1.718 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.596 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.617 1.628 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.557 1.574 acc_transpose_blocks 24660 15.4 0.105 0.107 1.512 1.539 mp_allgather_i34 2055 14.4 0.662 1.376 0.662 1.376 qs_env_update_s_mstruct 11 6.9 0.001 0.008 1.262 1.373 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.849 1.369 mp_alltoall_z22v 1111 16.6 1.286 1.364 1.286 1.364 mp_waitany 13376 13.8 1.144 1.361 1.144 1.361 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.457000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.000000, yerr=12.446248 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 824.844288E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.068 0.097 56.281 56.281 qs_mol_dyn_low 1 2.0 0.003 0.003 55.676 55.685 qs_forces 11 3.9 0.002 0.002 55.607 55.607 qs_energies 11 4.9 0.026 0.045 51.979 51.984 scf_env_do_scf 11 5.9 0.000 0.001 43.309 43.309 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.271 35.272 velocity_verlet 10 3.0 0.001 0.001 31.093 31.096 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.510 23.616 qs_scf_new_mos 99 7.5 0.001 0.001 21.086 21.124 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.085 21.124 ot_scf_mini 99 9.5 0.002 0.002 19.843 19.869 multiply_cannon 2055 13.4 0.245 0.261 17.923 19.277 multiply_cannon_loop 2055 14.4 0.322 0.334 16.521 16.833 rebuild_ks_matrix 110 8.3 0.000 0.000 11.502 11.540 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.502 11.539 ot_mini 99 10.5 0.001 0.001 10.765 10.793 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.245 10.277 multiply_cannon_multrec 8220 15.4 3.278 4.664 7.884 8.921 init_scf_loop 11 6.9 0.000 0.000 7.983 7.985 mp_waitall_1 106626 16.5 6.342 7.956 6.342 7.956 qs_ot_get_derivative 99 11.5 0.001 0.001 6.951 6.978 prepare_preconditioner 11 7.9 0.000 0.000 6.339 6.343 make_preconditioner 11 8.9 0.000 0.000 6.339 6.343 sum_up_and_integrate 110 10.3 0.079 0.081 6.229 6.239 integrate_v_rspace 110 11.3 0.003 0.003 6.149 6.160 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.936 6.013 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.669 5.683 calculate_rho_elec 110 8.6 0.115 0.115 5.669 5.682 dbcsr_mm_accdrv_process 17442 15.9 3.018 3.856 4.475 5.474 init_scf_run 11 5.9 0.000 0.001 5.466 5.466 scf_env_initial_rho_setup 11 6.9 0.015 0.029 5.466 5.466 qs_ot_get_p 110 10.4 0.001 0.001 5.139 5.162 make_m2s 4110 13.4 0.039 0.041 4.275 4.601 make_images 4110 14.4 0.637 0.689 4.145 4.471 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.002 4.354 ot_diis_step 99 11.5 0.012 0.012 3.790 3.790 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.705 3.750 apply_single 110 13.6 0.000 0.000 3.705 3.750 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.692 3.697 grid_integrate_task_list 110 12.3 3.364 3.462 3.364 3.462 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.378 3.379 pw_transfer 1331 11.6 0.064 0.069 3.318 3.330 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.211 3.226 cp_fm_cholesky_invert 11 10.9 3.120 3.124 3.120 3.124 multiply_cannon_sync_h2d 8220 15.4 2.909 3.072 2.909 3.072 make_images_data 4110 15.4 0.038 0.043 2.421 2.933 density_rs2pw 110 9.6 0.004 0.004 2.722 2.867 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.807 2.809 cp_fm_redistribute_end 48 14.0 0.713 2.775 0.718 2.777 wfi_extrapolate 11 7.9 0.001 0.001 2.748 2.748 fft_wrap_pw1pw2_140 451 13.1 0.211 0.215 2.724 2.738 cp_fm_diag_elpa_base 48 14.0 1.872 2.565 2.048 2.736 hybrid_alltoall_any 4261 16.3 0.200 0.863 2.331 2.735 calculate_dm_sparse 110 9.5 0.001 0.001 2.666 2.699 qs_energies_init_hamiltonians 11 5.9 0.005 0.010 2.666 2.667 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.664 2.664 calculate_first_density_matrix 1 7.0 0.000 0.000 2.615 2.630 fft3d_ps 1111 14.6 1.120 1.153 2.471 2.497 grid_collocate_task_list 110 9.6 2.325 2.460 2.325 2.460 rs_pw_transfer 902 11.9 0.010 0.010 2.235 2.357 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.279 2.291 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.142 2.160 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.766 1.992 potential_pw2rs 110 12.3 0.015 0.015 1.972 1.979 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.888 1.902 mp_alltoall_d11v 2046 13.8 1.686 1.804 1.686 1.804 cp_fm_cholesky_decompose 22 10.9 1.760 1.776 1.760 1.776 jit_kernel_multiply 8 15.7 1.145 1.719 1.145 1.719 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.635 1.646 mp_allgather_i34 2055 14.4 0.573 1.635 0.573 1.635 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.502 1.616 dbcsr_complete_redistribute 325 12.2 0.568 0.589 1.514 1.604 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.590 1.596 qs_create_task_list 11 7.9 0.000 0.001 1.231 1.332 generate_qs_task_list 11 8.9 0.380 0.448 1.231 1.332 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.890 1.255 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.204 1.220 mp_waitany 9240 13.8 1.050 1.157 1.050 1.157 mp_alltoall_z22v 1111 16.6 1.119 1.137 1.119 1.137 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.281000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=777.909091, yerr=12.354275 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 1.346544E+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_ISendRecv 4620 360267. MP_Wait 7524 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 0.023 0.043 85.916 85.917 qs_mol_dyn_low 1 2.0 0.006 0.030 85.595 85.604 qs_forces 11 3.9 0.002 0.003 85.519 85.523 qs_energies 11 4.9 0.001 0.002 81.482 81.488 scf_env_do_scf 11 5.9 0.001 0.001 71.578 71.578 velocity_verlet 10 3.0 0.001 0.001 55.231 55.237 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.915 42.918 init_scf_loop 11 6.9 0.000 0.000 28.589 28.594 dbcsr_multiply_generic 2055 12.4 0.120 0.121 28.430 28.503 prepare_preconditioner 11 7.9 0.000 0.000 26.627 26.632 make_preconditioner 11 8.9 0.000 0.000 26.626 26.632 qs_scf_new_mos 99 7.5 0.001 0.001 26.267 26.289 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.266 26.288 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.948 26.103 ot_scf_mini 99 9.5 0.002 0.002 24.467 24.474 multiply_cannon 2055 13.4 0.343 0.378 21.297 22.158 multiply_cannon_loop 2055 14.4 0.341 0.344 19.444 19.772 cp_fm_upper_to_full 70 14.2 12.810 18.201 12.810 18.201 ot_mini 99 10.5 0.001 0.001 13.577 13.593 rebuild_ks_matrix 110 8.3 0.001 0.001 13.251 13.276 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.251 13.275 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.050 12.074 dbcsr_complete_redistribute 325 12.2 1.018 1.042 7.308 10.414 multiply_cannon_multrec 8220 15.4 4.369 4.551 9.555 9.689 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.255 9.367 qs_ot_get_derivative 99 11.5 0.001 0.001 9.091 9.100 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.663 8.746 mp_waitall_1 87304 16.6 7.676 8.499 7.676 8.499 mp_alltoall_i22 605 13.7 5.292 8.422 5.292 8.422 sum_up_and_integrate 110 10.3 0.151 0.153 6.749 6.759 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.659 6.693 calculate_rho_elec 110 8.6 0.227 0.227 6.658 6.692 integrate_v_rspace 110 11.3 0.003 0.004 6.597 6.609 make_m2s 4110 13.4 0.044 0.044 5.369 5.911 qs_ot_get_p 110 10.4 0.001 0.001 5.731 5.741 make_images 4110 14.4 0.882 0.933 5.180 5.723 init_scf_run 11 5.9 0.000 0.001 5.628 5.628 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.628 5.628 cp_fm_cholesky_invert 11 10.9 5.513 5.518 5.513 5.518 dbcsr_mm_accdrv_process 11614 15.7 3.227 3.624 5.044 5.278 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.594 5.036 apply_single 110 13.6 0.000 0.000 4.593 5.036 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.534 4.910 ot_diis_step 99 11.5 0.015 0.015 4.460 4.460 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.170 4.177 multiply_cannon_sync_h2d 8220 15.4 3.948 3.952 3.948 3.952 pw_transfer 1331 11.6 0.073 0.073 3.930 3.936 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.815 3.819 hybrid_alltoall_any 4261 16.3 0.255 0.550 2.943 3.725 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.719 3.720 grid_integrate_task_list 110 12.3 3.662 3.716 3.662 3.716 make_images_data 4110 15.4 0.041 0.044 2.918 3.661 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.655 3.659 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.912 3.352 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.268 3.273 wfi_extrapolate 11 7.9 0.001 0.001 3.241 3.241 calculate_dm_sparse 110 9.5 0.001 0.001 3.180 3.201 density_rs2pw 110 9.6 0.004 0.004 3.121 3.142 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.099 3.099 cp_fm_diag_elpa_base 48 14.0 2.569 2.753 3.097 3.097 fft3d_ps 1111 14.6 1.265 1.273 3.026 3.032 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.866 2.869 grid_collocate_task_list 110 9.6 2.632 2.662 2.632 2.662 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.434 2.441 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.340 2.351 calculate_first_density_matrix 1 7.0 0.000 0.000 2.282 2.283 rs_pw_transfer 902 11.9 0.010 0.010 2.228 2.268 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.189 2.247 mp_alltoall_d11v 2046 13.8 2.191 2.247 2.191 2.247 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.079 2.166 potential_pw2rs 110 12.3 0.021 0.021 2.139 2.144 cp_fm_cholesky_decompose 22 10.9 2.067 2.089 2.067 2.089 qs_create_task_list 11 7.9 0.001 0.001 1.897 1.940 generate_qs_task_list 11 8.9 0.739 0.791 1.896 1.940 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.823 1.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.810 1.811 jit_kernel_multiply 10 15.4 1.614 1.741 1.614 1.741 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.917000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1207.818182, yerr=65.038196 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.335168E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2641340. MP_ISendRecv 48640 18752. MP_Wait 66796 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.050 205.678 205.680 qs_mol_dyn_low 1 2.0 0.011 0.063 205.037 205.051 qs_forces 11 3.9 0.003 0.004 204.791 204.794 qs_energies 11 4.9 0.001 0.002 199.258 199.278 scf_env_do_scf 11 5.9 0.001 0.001 182.704 182.708 scf_env_do_scf_inner_loop 117 6.6 0.004 0.015 160.996 160.998 dbcsr_multiply_generic 2507 12.6 0.177 0.183 124.516 125.608 velocity_verlet 10 3.0 0.001 0.001 124.102 124.106 qs_scf_new_mos 117 7.6 0.001 0.001 121.920 122.282 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.919 122.281 ot_scf_mini 117 9.6 0.003 0.003 115.291 115.660 multiply_cannon 2507 13.6 0.235 0.245 100.939 103.558 multiply_cannon_loop 2507 14.6 2.127 2.187 98.679 101.003 ot_mini 117 10.6 0.001 0.001 66.109 66.449 multiply_cannon_multrec 60168 15.6 33.214 35.425 41.607 43.776 qs_ot_get_derivative 117 11.6 0.001 0.001 41.021 41.338 rebuild_ks_matrix 128 8.3 0.001 0.001 33.458 33.839 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.457 33.838 mp_waitall_1 291448 16.2 29.138 31.593 29.138 31.593 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.103 30.409 multiply_cannon_sync_h2d 60168 15.6 27.231 29.242 27.231 29.242 qs_ot_get_p 128 10.4 0.001 0.001 27.239 27.631 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.448 25.266 apply_single 128 13.6 0.001 0.001 24.447 25.265 ot_diis_step 117 11.6 0.007 0.008 24.739 24.740 init_scf_loop 11 6.9 0.000 0.000 21.625 21.626 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.432 20.531 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.069 19.331 multiply_cannon_metrocomm3 60168 15.6 0.116 0.120 15.706 18.292 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.760 17.761 prepare_preconditioner 11 7.9 0.000 0.000 16.982 17.043 make_preconditioner 11 8.9 0.000 0.000 16.982 17.043 make_full_inverse_cholesky 11 9.9 0.000 0.000 16.193 16.375 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.772 14.777 cp_fm_redistribute_end 83 14.4 11.639 14.692 11.650 14.695 cp_fm_diag_elpa_base 83 14.4 3.001 14.446 3.033 14.566 make_m2s 5014 13.6 0.104 0.110 14.009 14.379 sum_up_and_integrate 128 10.3 0.089 0.107 14.193 14.207 make_images 5014 14.6 0.400 0.420 13.828 14.206 integrate_v_rspace 128 11.3 0.003 0.004 14.103 14.122 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.917 13.010 calculate_rho_elec 128 8.7 0.045 0.063 12.916 13.010 init_scf_run 11 5.9 0.000 0.001 12.390 12.390 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.389 12.390 mp_sum_l 7870 13.0 8.316 9.746 8.316 9.746 cp_fm_cholesky_invert 11 10.9 9.730 9.738 9.730 9.738 wfi_extrapolate 11 7.9 0.001 0.001 9.163 9.163 calculate_dm_sparse 128 9.5 0.001 0.001 8.456 8.580 dbcsr_mm_accdrv_process 124484 16.2 3.334 3.478 7.957 8.508 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.025 8.150 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.850 7.958 make_images_data 5014 15.6 0.067 0.073 6.856 7.747 multiply_cannon_metrocomm1 60168 15.6 0.085 0.090 6.078 7.677 grid_integrate_task_list 128 12.3 7.057 7.439 7.057 7.439 pw_transfer 1547 11.6 0.075 0.107 6.989 7.280 density_rs2pw 128 9.7 0.006 0.007 6.722 7.269 hybrid_alltoall_any 5200 16.5 0.292 2.251 6.020 7.262 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.785 7.055 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.664 6.673 rs_pw_transfer 1046 11.9 0.016 0.018 5.985 6.460 fft_wrap_pw1pw2_140 523 13.2 0.442 0.510 5.678 5.869 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.769 5.829 fft3d_ps 1291 14.7 2.092 2.569 5.583 5.789 mp_alltoall_d11v 2415 14.1 4.348 5.547 4.348 5.547 grid_collocate_task_list 128 9.7 4.728 5.081 4.728 5.081 cp_fm_cholesky_decompose 22 10.9 4.992 5.005 4.992 5.005 potential_pw2rs 128 12.3 0.009 0.011 4.681 4.723 mp_sum_d 4460 12.2 3.683 4.506 3.683 4.506 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.680000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=593.909091, yerr=6.126760 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 831.721472E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 5411042. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.056 194.042 194.043 qs_mol_dyn_low 1 2.0 0.003 0.007 193.331 193.345 qs_forces 11 3.9 0.003 0.005 193.021 193.023 qs_energies 11 4.9 0.014 0.052 186.243 186.257 scf_env_do_scf 11 5.9 0.001 0.001 169.476 169.486 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 135.792 135.795 velocity_verlet 10 3.0 0.001 0.001 121.806 121.812 dbcsr_multiply_generic 2507 12.6 0.187 0.195 97.953 99.175 qs_scf_new_mos 117 7.6 0.001 0.001 96.521 96.902 qs_scf_loop_do_ot 117 8.6 0.001 0.002 96.521 96.901 ot_scf_mini 117 9.6 0.004 0.006 91.710 92.133 multiply_cannon 2507 13.6 0.478 0.530 77.486 82.002 multiply_cannon_loop 2507 14.6 1.252 1.300 74.186 76.728 ot_mini 117 10.6 0.001 0.001 50.058 50.466 mp_waitall_1 226760 16.4 25.374 38.162 25.374 38.162 multiply_cannon_multrec 30084 15.6 22.109 26.559 31.743 36.400 rebuild_ks_matrix 128 8.3 0.001 0.001 33.222 33.718 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.222 33.717 init_scf_loop 11 6.9 0.001 0.002 33.585 33.586 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.929 30.374 prepare_preconditioner 11 7.9 0.000 0.000 29.160 29.228 make_preconditioner 11 8.9 0.001 0.008 29.160 29.228 qs_ot_get_derivative 117 11.6 0.001 0.002 28.125 28.549 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.851 28.424 multiply_cannon_metrocomm3 30084 15.6 0.092 0.097 15.565 28.257 qs_ot_get_p 128 10.4 0.001 0.001 23.255 23.878 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.967 23.082 apply_single 128 13.6 0.001 0.001 21.966 23.082 ot_diis_step 117 11.6 0.014 0.015 21.758 21.760 multiply_cannon_sync_h2d 30084 15.6 19.424 21.208 19.424 21.208 qs_ot_p2m_diag 83 11.4 0.188 0.216 18.401 18.448 cp_dbcsr_syevd 83 12.4 0.005 0.006 17.227 17.228 cp_fm_cholesky_invert 11 10.9 17.087 17.099 17.087 17.099 make_m2s 5014 13.6 0.090 0.094 14.691 16.198 make_images 5014 14.6 1.161 1.349 14.480 15.987 sum_up_and_integrate 128 10.3 0.116 0.132 14.601 14.631 integrate_v_rspace 128 11.3 0.003 0.003 14.484 14.519 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.011 14.019 cp_fm_redistribute_end 83 14.4 8.147 13.935 8.162 13.939 cp_fm_diag_elpa_base 83 14.4 5.537 13.464 5.758 13.831 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.242 13.273 calculate_rho_elec 128 8.7 0.087 0.105 13.241 13.273 init_scf_run 11 5.9 0.000 0.002 11.641 11.651 scf_env_initial_rho_setup 11 6.9 0.002 0.003 11.641 11.650 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.095 11.450 make_images_data 5014 15.6 0.064 0.071 9.008 10.728 multiply_cannon_metrocomm4 27577 15.6 0.097 0.112 3.731 10.449 hybrid_alltoall_any 5200 16.5 0.343 1.517 7.615 10.159 mp_irecv_dv 69486 16.3 3.537 10.069 3.537 10.069 dbcsr_mm_accdrv_process 62242 16.2 4.557 5.420 9.095 9.686 wfi_extrapolate 11 7.9 0.001 0.001 8.452 8.452 pw_transfer 1547 11.6 0.085 0.103 7.952 8.000 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.729 7.774 grid_integrate_task_list 128 12.3 7.162 7.626 7.162 7.626 density_rs2pw 128 9.7 0.006 0.007 6.965 7.397 cp_fm_cholesky_decompose 22 10.9 7.212 7.291 7.212 7.291 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.237 6.981 fft_wrap_pw1pw2_140 523 13.2 0.467 0.510 6.696 6.748 calculate_dm_sparse 128 9.5 0.001 0.001 6.467 6.620 rs_pw_transfer 1046 11.9 0.014 0.016 6.045 6.516 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.222 6.233 fft3d_ps 1291 14.7 2.786 2.927 6.101 6.142 mp_sum_l 7870 13.0 4.007 5.604 4.007 5.604 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.324 5.477 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.347 5.405 mp_allgather_i34 2507 14.6 1.881 5.338 1.881 5.338 grid_collocate_task_list 128 9.7 4.914 5.246 4.914 5.246 potential_pw2rs 128 12.3 0.015 0.017 5.035 5.066 mp_alltoall_d11v 2415 14.1 4.283 4.958 4.283 4.958 dbcsr_complete_redistribute 395 12.7 0.786 0.886 3.219 4.089 mp_sum_d 4455 12.2 2.715 4.012 2.715 4.012 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.043000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=793.363636, yerr=2.012359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 957.579264E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531083728 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.183 179.267 179.269 qs_mol_dyn_low 1 2.0 0.003 0.005 178.552 178.589 qs_forces 11 3.9 0.003 0.003 178.444 178.450 qs_energies 11 4.9 0.004 0.020 171.949 171.960 scf_env_do_scf 11 5.9 0.001 0.002 156.126 156.128 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.898 119.900 velocity_verlet 10 3.0 0.001 0.001 114.960 114.963 qs_scf_new_mos 117 7.6 0.001 0.001 83.397 83.703 qs_scf_loop_do_ot 117 8.6 0.001 0.002 83.396 83.702 dbcsr_multiply_generic 2507 12.6 0.182 0.185 81.687 82.716 ot_scf_mini 117 9.6 0.004 0.005 79.228 79.578 multiply_cannon 2507 13.6 0.497 0.522 61.463 65.591 multiply_cannon_loop 2507 14.6 0.857 0.885 58.325 61.007 ot_mini 117 10.6 0.001 0.001 42.807 43.158 init_scf_loop 11 6.9 0.004 0.016 36.120 36.121 mp_waitall_1 178456 16.5 25.551 34.888 25.551 34.888 prepare_preconditioner 11 7.9 0.000 0.000 32.115 32.171 make_preconditioner 11 8.9 0.002 0.017 32.115 32.171 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.704 31.201 rebuild_ks_matrix 128 8.3 0.001 0.001 29.976 30.428 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 29.975 30.427 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.080 27.497 multiply_cannon_multrec 20056 15.6 13.409 16.211 22.088 24.832 multiply_cannon_metrocomm3 20056 15.6 0.060 0.065 15.130 24.017 qs_ot_get_derivative 117 11.6 0.001 0.002 22.983 23.341 qs_ot_get_p 128 10.4 0.001 0.001 21.770 22.190 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.932 20.865 apply_single 128 13.6 0.001 0.001 19.932 20.865 ot_diis_step 117 11.6 0.018 0.018 19.716 19.717 qs_ot_p2m_diag 83 11.4 0.266 0.272 17.453 17.466 cp_dbcsr_syevd 83 12.4 0.005 0.005 16.408 16.410 make_m2s 5014 13.6 0.081 0.085 15.045 15.964 make_images 5014 14.6 1.187 1.282 14.811 15.727 multiply_cannon_sync_h2d 20056 15.6 14.199 15.665 14.199 15.665 cp_fm_cholesky_invert 11 10.9 15.115 15.125 15.115 15.125 sum_up_and_integrate 128 10.3 0.134 0.146 14.189 14.215 integrate_v_rspace 128 11.3 0.003 0.004 14.055 14.078 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.170 13.174 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.066 13.108 calculate_rho_elec 128 8.7 0.131 0.146 13.066 13.107 cp_fm_redistribute_end 83 14.4 4.955 13.085 4.979 13.091 cp_fm_diag_elpa_base 83 14.4 7.667 12.468 8.085 12.953 init_scf_run 11 5.9 0.000 0.001 10.660 10.660 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.659 10.660 make_images_data 5014 15.6 0.060 0.066 9.268 10.506 hybrid_alltoall_any 5200 16.5 0.432 1.977 7.975 9.650 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.053 9.331 multiply_cannon_metrocomm4 17549 15.6 0.059 0.071 3.483 9.143 mp_irecv_dv 50230 16.2 3.363 8.897 3.363 8.897 dbcsr_mm_accdrv_process 41502 16.2 4.322 4.910 8.145 8.293 pw_transfer 1547 11.6 0.084 0.103 7.641 7.746 cp_fm_cholesky_decompose 22 10.9 7.702 7.735 7.702 7.735 grid_integrate_task_list 128 12.3 7.314 7.610 7.314 7.610 cp_fm_upper_to_full 105 14.5 5.844 7.597 5.844 7.597 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.418 7.530 wfi_extrapolate 11 7.9 0.001 0.001 7.480 7.480 density_rs2pw 128 9.7 0.005 0.006 6.522 6.809 fft_wrap_pw1pw2_140 523 13.2 0.477 0.528 6.429 6.546 dbcsr_complete_redistribute 395 12.7 1.171 1.198 4.614 6.405 calculate_dm_sparse 128 9.5 0.001 0.001 5.789 5.868 fft3d_ps 1291 14.7 2.695 2.903 5.687 5.746 rs_pw_transfer 1046 11.9 0.013 0.014 5.311 5.676 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.469 5.476 grid_collocate_task_list 128 9.7 5.064 5.423 5.064 5.423 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.567 5.279 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.397 5.186 mp_sum_l 7870 13.0 3.416 4.761 3.416 4.761 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.537 4.661 potential_pw2rs 128 12.3 0.020 0.022 4.605 4.620 mp_allgather_i34 2507 14.6 1.675 4.580 1.675 4.580 mp_alltoall_d11v 2415 14.1 4.190 4.433 4.190 4.433 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.388 4.139 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.089 4.124 mp_alltoall_i22 716 14.1 2.026 3.950 2.026 3.950 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.813 3.815 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.269000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=894.090909, yerr=17.536738 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.124975E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56895. MP_Allreduce 11306 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_ISendRecv 11868 75008. MP_Wait 28546 MP_comm_split 83 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.101 0.228 189.118 189.119 qs_mol_dyn_low 1 2.0 0.003 0.005 188.527 188.539 qs_forces 11 3.9 0.003 0.004 188.409 188.417 qs_energies 11 4.9 0.002 0.005 181.386 181.401 scf_env_do_scf 11 5.9 0.001 0.002 164.334 164.344 velocity_verlet 10 3.0 0.001 0.001 125.440 125.444 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.710 117.712 qs_scf_new_mos 118 7.6 0.001 0.001 81.679 81.936 qs_scf_loop_do_ot 118 8.6 0.001 0.002 81.678 81.935 dbcsr_multiply_generic 2527 12.6 0.191 0.196 79.803 80.429 ot_scf_mini 118 9.6 0.004 0.005 77.132 77.443 multiply_cannon 2527 13.6 0.560 0.598 55.071 58.091 multiply_cannon_loop 2527 14.6 1.194 1.220 51.214 52.753 init_scf_loop 11 6.9 0.004 0.017 46.499 46.500 ot_mini 118 10.6 0.001 0.001 42.554 42.830 prepare_preconditioner 11 7.9 0.000 0.000 42.433 42.455 make_preconditioner 11 8.9 0.002 0.012 42.433 42.455 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.059 40.994 multiply_cannon_multrec 30324 15.6 14.306 19.711 26.305 31.150 rebuild_ks_matrix 129 8.3 0.001 0.001 29.315 29.637 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 29.314 29.637 mp_waitall_1 154994 16.5 17.594 28.036 17.594 28.036 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.532 26.826 qs_ot_get_derivative 118 11.6 0.001 0.002 22.877 23.189 make_m2s 5054 13.6 0.096 0.101 20.376 21.427 make_images 5054 14.6 1.978 2.255 20.067 21.115 qs_ot_get_p 129 10.4 0.001 0.001 20.671 20.984 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 18.962 19.625 apply_single 129 13.6 0.001 0.001 18.961 19.625 ot_diis_step 118 11.6 0.018 0.019 19.546 19.548 qs_ot_p2m_diag 83 11.4 0.344 0.394 16.439 16.494 cp_fm_cholesky_invert 11 10.9 16.290 16.299 16.290 16.299 cp_fm_upper_to_full 105 14.7 11.000 16.293 11.000 16.293 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.272 15.509 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.164 15.165 sum_up_and_integrate 129 10.3 0.141 0.154 14.229 14.256 integrate_v_rspace 129 11.3 0.003 0.004 14.087 14.119 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.314 13.344 calculate_rho_elec 129 8.7 0.176 0.192 13.313 13.343 multiply_cannon_sync_h2d 30324 15.6 11.823 13.028 11.823 13.028 dbcsr_complete_redistribute 395 12.7 1.512 1.638 9.065 12.780 make_images_data 5054 15.6 0.064 0.068 10.973 12.751 dbcsr_mm_accdrv_process 62756 16.2 7.273 8.398 11.571 12.059 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.043 12.046 cp_fm_redistribute_end 83 14.4 2.051 11.969 2.069 11.973 cp_fm_diag_elpa_base 83 14.4 9.279 11.358 9.868 11.852 hybrid_alltoall_any 5240 16.5 0.528 2.228 9.828 11.755 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.653 11.365 init_scf_run 11 5.9 0.000 0.001 10.864 10.865 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.863 10.865 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.349 9.987 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.409 9.633 mp_alltoall_i22 718 14.1 5.454 9.183 5.454 9.183 pw_transfer 1559 11.6 0.084 0.098 8.027 8.093 grid_integrate_task_list 129 12.3 7.566 7.964 7.566 7.964 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.801 7.872 cp_fm_cholesky_decompose 22 10.9 7.689 7.778 7.689 7.778 wfi_extrapolate 11 7.9 0.001 0.001 7.700 7.700 fft_wrap_pw1pw2_140 527 13.2 0.484 0.497 6.881 6.965 density_rs2pw 129 9.7 0.005 0.006 6.406 6.893 multiply_cannon_metrocomm4 25270 15.6 0.076 0.085 2.745 6.882 mp_irecv_dv 76685 16.2 2.599 6.615 2.599 6.615 calculate_dm_sparse 129 9.5 0.001 0.001 6.223 6.318 fft3d_ps 1301 14.7 2.819 2.908 6.019 6.081 grid_collocate_task_list 129 9.7 5.241 5.643 5.241 5.643 mp_alltoall_d11v 2423 14.1 5.067 5.601 5.067 5.601 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.490 5.559 rs_pw_transfer 1054 12.0 0.013 0.014 4.852 5.290 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.632 4.636 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.499 4.583 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.379 4.473 potential_pw2rs 129 12.3 0.023 0.023 4.334 4.346 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.195 4.255 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.119000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1064.090909, yerr=16.675810 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 1.497481E+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 5.532238E+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 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58095. MP_Allreduce 11022 1174. MP_Sync 87 MP_Alltoall 1712 18838222. MP_ISendRecv 7680 122880. MP_Wait 19962 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 0.025 0.057 171.174 171.175 qs_mol_dyn_low 1 2.0 0.003 0.004 170.628 170.670 qs_forces 11 3.9 0.003 0.004 170.534 170.538 qs_energies 11 4.9 0.002 0.003 163.241 163.249 scf_env_do_scf 11 5.9 0.001 0.001 146.168 146.183 velocity_verlet 10 3.0 0.001 0.001 111.984 111.987 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 110.396 110.398 dbcsr_multiply_generic 2507 12.6 0.182 0.187 74.739 75.414 qs_scf_new_mos 117 7.6 0.001 0.001 74.919 75.006 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.918 75.006 ot_scf_mini 117 9.6 0.004 0.004 70.487 70.595 multiply_cannon 2507 13.6 0.578 0.597 55.273 59.378 multiply_cannon_loop 2507 14.6 0.447 0.469 50.548 51.964 ot_mini 117 10.6 0.001 0.001 40.068 40.154 init_scf_loop 11 6.9 0.000 0.000 35.618 35.619 mp_waitall_1 129618 16.6 26.393 34.472 26.393 34.472 prepare_preconditioner 11 7.9 0.000 0.000 31.748 31.781 make_preconditioner 11 8.9 0.000 0.000 31.748 31.781 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.735 29.986 rebuild_ks_matrix 128 8.3 0.001 0.001 28.472 28.670 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 28.471 28.670 qs_ks_update_qs_env 128 7.6 0.001 0.001 25.998 26.176 multiply_cannon_multrec 10028 15.6 10.376 16.018 17.978 22.723 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 12.768 20.162 qs_ot_get_derivative 117 11.6 0.001 0.002 19.991 20.092 ot_diis_step 117 11.6 0.020 0.020 20.005 20.005 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.540 19.992 apply_single 128 13.6 0.001 0.001 19.539 19.992 make_m2s 5014 13.6 0.067 0.071 15.837 18.350 cp_fm_cholesky_invert 11 10.9 18.276 18.283 18.276 18.283 make_images 5014 14.6 2.302 2.627 15.531 18.044 qs_ot_get_p 128 10.4 0.001 0.001 17.496 17.586 sum_up_and_integrate 128 10.3 0.179 0.189 13.976 14.022 integrate_v_rspace 128 11.3 0.004 0.004 13.797 13.852 qs_ot_p2m_diag 83 11.4 0.496 0.501 13.757 13.774 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.072 13.106 calculate_rho_elec 128 8.7 0.258 0.269 13.071 13.105 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.618 12.619 make_images_data 5014 15.6 0.052 0.061 9.556 12.260 hybrid_alltoall_any 5200 16.5 0.819 3.649 9.349 12.162 multiply_cannon_sync_h2d 10028 15.6 11.497 12.073 11.497 12.073 init_scf_run 11 5.9 0.000 0.001 10.344 10.344 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.344 10.344 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.656 9.657 cp_fm_diag_elpa_base 83 14.4 9.405 9.486 9.650 9.650 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.618 8.550 grid_integrate_task_list 128 12.3 7.761 8.190 7.761 8.190 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.996 8.058 cp_fm_cholesky_decompose 22 10.9 7.933 8.026 7.933 8.026 dbcsr_mm_accdrv_process 20762 16.1 2.731 3.381 7.238 7.887 pw_transfer 1547 11.6 0.082 0.089 7.708 7.725 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.489 7.509 mp_allgather_i34 2507 14.6 2.946 7.308 2.946 7.308 wfi_extrapolate 11 7.9 0.001 0.001 7.229 7.229 fft_wrap_pw1pw2_140 523 13.2 0.502 0.522 6.591 6.617 calculate_dm_sparse 128 9.5 0.001 0.001 6.131 6.219 density_rs2pw 128 9.7 0.005 0.006 5.915 6.174 multiply_cannon_metrocomm4 7521 15.6 0.023 0.028 1.882 5.833 mp_irecv_dv 28860 15.9 1.846 5.747 1.846 5.747 grid_collocate_task_list 128 9.7 5.484 5.710 5.484 5.710 fft3d_ps 1291 14.7 2.722 2.787 5.652 5.675 dbcsr_complete_redistribute 395 12.7 2.106 2.155 5.117 5.524 mp_alltoall_d11v 2415 14.1 4.629 5.322 4.629 5.322 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.239 5.246 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.183 5.185 rs_pw_transfer 1046 11.9 0.012 0.013 4.039 4.308 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.161 4.209 potential_pw2rs 128 12.3 0.026 0.026 4.013 4.024 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.549 3.857 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.728 3.771 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.296 3.627 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.577 3.622 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.532 3.608 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.175000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1407.272727, yerr=41.494996 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 11.786061E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.032318E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144970E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318403E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. MP_Sync 88 MP_Alltoall 1724 36993632. MP_ISendRecv 3612 218624. MP_Wait 11682 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 0.042 0.072 292.172 292.172 qs_mol_dyn_low 1 2.0 0.003 0.004 291.424 291.485 qs_forces 11 3.9 0.003 0.003 291.310 291.311 qs_energies 11 4.9 0.002 0.002 282.727 282.739 scf_env_do_scf 11 5.9 0.001 0.001 260.783 260.795 velocity_verlet 10 3.0 0.001 0.001 211.383 211.392 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 135.483 135.485 init_scf_loop 11 6.9 0.000 0.000 125.036 125.039 prepare_preconditioner 11 7.9 0.000 0.000 120.214 120.250 make_preconditioner 11 8.9 0.000 0.000 120.214 120.250 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.750 117.380 qs_scf_new_mos 118 7.6 0.001 0.001 92.803 92.899 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.802 92.898 ot_scf_mini 118 9.6 0.004 0.004 87.944 87.976 dbcsr_multiply_generic 2529 12.6 0.215 0.221 84.474 85.117 cp_fm_upper_to_full 106 14.8 52.704 75.108 52.704 75.108 multiply_cannon 2529 13.6 0.710 0.741 59.831 60.334 multiply_cannon_loop 2529 14.6 0.475 0.488 56.169 57.665 ot_mini 118 10.6 0.001 0.001 45.308 45.338 dbcsr_complete_redistribute 397 12.7 4.000 4.062 29.269 41.637 copy_fm_to_dbcsr 210 11.7 0.001 0.002 25.792 38.199 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.419 35.698 cp_fm_cholesky_invert 11 10.9 34.457 34.463 34.457 34.463 rebuild_ks_matrix 129 8.3 0.001 0.001 34.041 34.089 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 34.040 34.088 mp_alltoall_i22 720 14.1 21.255 33.846 21.255 33.846 mp_waitall_1 106386 16.7 29.136 33.030 29.136 33.030 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.811 31.864 qs_ot_get_p 129 10.4 0.001 0.001 26.918 26.946 qs_ot_get_derivative 118 11.6 0.002 0.002 24.741 24.773 qs_ot_p2m_diag 84 11.4 0.890 0.895 22.805 22.834 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.021 21.024 multiply_cannon_metrocomm3 10116 15.6 0.024 0.024 19.630 20.886 make_m2s 5058 13.6 0.079 0.081 19.913 20.878 ot_diis_step 118 11.6 0.022 0.022 20.532 20.532 make_images 5058 14.6 3.792 3.914 19.429 20.392 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.690 19.957 apply_single 129 13.6 0.001 0.001 19.690 19.957 multiply_cannon_multrec 10116 15.6 10.634 12.404 18.181 18.332 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.764 17.765 cp_fm_diag_elpa_base 84 14.4 13.433 14.994 17.761 17.761 sum_up_and_integrate 129 10.3 0.324 0.326 15.988 16.082 multiply_cannon_sync_h2d 10116 15.6 15.779 15.800 15.779 15.800 integrate_v_rspace 129 11.3 0.004 0.004 15.664 15.759 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.231 15.250 calculate_rho_elec 129 8.7 0.486 0.487 15.231 15.250 make_images_data 5058 15.6 0.060 0.064 10.568 12.319 hybrid_alltoall_any 5245 16.5 1.309 3.045 10.654 12.298 init_scf_run 11 5.9 0.000 0.001 12.010 12.010 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.009 12.010 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.743 9.779 cp_fm_cholesky_decompose 22 10.9 9.283 9.310 9.283 9.310 dbcsr_mm_accdrv_process 20934 16.1 3.865 5.875 7.309 9.222 wfi_extrapolate 11 7.9 0.001 0.001 8.820 8.820 grid_integrate_task_list 129 12.3 8.601 8.782 8.601 8.782 pw_transfer 1559 11.6 0.090 0.092 8.638 8.646 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.403 8.411 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.933 7.935 fft_wrap_pw1pw2_140 527 13.2 0.543 0.546 7.413 7.428 mp_alltoall_d11v 2429 14.1 7.147 7.295 7.147 7.295 calculate_dm_sparse 129 9.5 0.001 0.001 6.696 6.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.501 6.580 fft3d_ps 1301 14.7 2.780 2.788 6.434 6.453 grid_collocate_task_list 129 9.7 6.387 6.421 6.387 6.421 density_rs2pw 129 9.7 0.005 0.005 6.211 6.241 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.177 6.220 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.172000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2675.000000, yerr=188.315017 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 1.261687E+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 20012343. MP_ISendRecv 570 19200. MP_Wait 1302 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 0.062 0.188 86.358 86.409 qs_energies 1 2.0 0.001 0.005 85.670 85.706 ls_scf 1 3.0 0.003 0.025 84.759 84.777 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.600 72.808 multiply_cannon 111 7.7 0.017 0.020 55.817 56.952 multiply_cannon_loop 111 8.7 0.212 0.227 52.472 53.894 ls_scf_main 1 4.0 0.000 0.021 52.356 52.369 density_matrix_trs4 2 5.0 0.002 0.004 46.791 46.886 ls_scf_init_scf 1 4.0 0.001 0.004 29.345 29.410 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.127 27.181 mp_waitall_1 11316 10.9 22.524 25.713 22.524 25.713 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.032 25.045 multiply_cannon_multrec 2664 9.7 8.191 9.059 15.562 17.423 multiply_cannon_sync_h2d 2664 9.7 13.629 15.507 13.629 15.507 make_m2s 222 7.7 0.008 0.011 13.181 13.595 make_images 222 8.7 0.098 0.110 13.159 13.573 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.701 12.375 make_images_data 222 9.7 0.004 0.005 7.742 8.294 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.403 8.036 dbcsr_mm_accdrv_process 4760 10.4 0.509 0.619 6.988 7.991 hybrid_alltoall_any 227 10.6 0.215 1.831 6.642 7.623 dbcsr_mm_accdrv_process_sort 4760 11.4 6.275 7.174 6.275 7.174 calculate_norms 4752 9.8 5.512 6.236 5.512 6.236 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.046 5.192 mp_sum_l 807 5.4 3.152 4.514 3.152 4.514 make_images_sizes 222 9.7 0.000 0.000 0.728 3.993 mp_alltoall_i44 222 10.7 0.728 3.993 0.728 3.993 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.058 3.520 mp_irecv_dv 6231 10.9 2.041 3.490 2.041 3.490 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.267 3.371 arnoldi_extremal 4 6.8 0.000 0.000 3.273 3.293 arnoldi_normal_ev 4 7.8 0.001 0.003 3.273 3.293 build_subspace 16 8.4 0.009 0.012 3.177 3.179 ls_scf_post 1 4.0 0.006 0.023 3.054 3.073 ls_scf_store_result 1 5.0 0.000 0.000 2.867 2.909 dbcsr_special_finalize 555 9.7 0.005 0.006 2.355 2.739 dbcsr_merge_single_wm 555 10.7 0.450 0.582 2.347 2.731 make_images_pack 222 9.7 2.210 2.634 2.211 2.636 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.339 2.588 dbcsr_sort_data 658 11.4 2.156 2.513 2.156 2.513 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.476 2.068 2.478 ls_scf_initial_guess 1 5.0 0.000 0.000 2.217 2.330 ls_scf_qs_atomic_guess 1 6.0 0.000 0.014 2.217 2.330 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.249 2.327 buffer_matrices_ensure_size 222 8.7 1.747 2.057 1.747 2.057 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.964 2.029 rebuild_ks_matrix 3 7.3 0.000 0.000 1.954 2.019 qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.075 1.954 2.019 mp_sum_d 1053 6.0 1.283 1.860 1.283 1.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.409000, 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/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 2.104406E+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_ISendRecv 282 57600. MP_Wait 828 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 0.083 0.283 91.401 91.402 qs_energies 1 2.0 0.000 0.000 90.590 90.617 ls_scf 1 3.0 0.001 0.004 89.225 89.258 dbcsr_multiply_generic 111 6.7 0.017 0.030 75.163 75.547 multiply_cannon 111 7.7 0.030 0.044 53.341 56.836 ls_scf_main 1 4.0 0.003 0.043 54.758 54.763 multiply_cannon_loop 111 8.7 0.116 0.123 50.068 53.197 density_matrix_trs4 2 5.0 0.002 0.003 49.040 49.278 ls_scf_init_scf 1 4.0 0.001 0.004 30.944 30.950 mp_waitall_1 9246 10.9 21.264 29.965 21.264 29.965 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.747 29.857 multiply_cannon_multrec 1332 9.7 13.194 17.532 22.489 27.941 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.227 27.242 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.801 20.609 make_m2s 222 7.7 0.007 0.010 15.421 16.079 make_images 222 8.7 1.585 1.967 15.390 16.049 dbcsr_mm_accdrv_process 4041 10.4 0.280 0.455 8.892 10.493 dbcsr_mm_accdrv_process_sort 4041 11.4 8.484 10.037 8.484 10.037 make_images_data 222 9.7 0.004 0.004 8.872 9.808 hybrid_alltoall_any 227 10.6 0.521 2.477 8.334 9.263 mp_sum_l 807 5.4 5.136 8.007 5.136 8.007 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.247 7.705 mp_irecv_dv 3311 11.0 3.228 7.652 3.228 7.652 calculate_norms 2376 9.8 6.004 6.858 6.004 6.858 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.878 6.138 multiply_cannon_sync_h2d 1332 9.7 4.734 6.008 4.734 6.008 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.134 5.349 arnoldi_extremal 4 6.8 0.000 0.000 4.750 4.773 arnoldi_normal_ev 4 7.8 0.001 0.005 4.750 4.773 build_subspace 16 8.4 0.015 0.021 4.473 4.477 ls_scf_post 1 4.0 0.003 0.011 3.522 3.549 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.171 3.422 ls_scf_store_result 1 5.0 0.000 0.000 3.254 3.341 dbcsr_matrix_vector_mult_local 304 10.0 2.743 3.223 2.745 3.225 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.213 2.796 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.532 2.663 make_images_pack 222 9.7 2.045 2.450 2.047 2.452 mp_allgather_i34 111 8.7 0.977 2.349 0.977 2.349 dbcsr_sort_data 436 11.2 1.820 2.033 1.820 2.033 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.865 1.868 rebuild_ks_matrix 3 7.3 0.000 0.000 1.853 1.855 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.853 1.855 dbcsr_data_new 4174 10.1 1.618 1.836 1.618 1.836 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.402000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1751.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 2.700599E+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_ISendRecv 186 57600. MP_Wait 732 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 0.134 0.286 95.528 95.529 qs_energies 1 2.0 0.000 0.000 94.487 94.509 ls_scf 1 3.0 0.004 0.017 92.853 92.874 dbcsr_multiply_generic 111 6.7 0.023 0.047 76.668 76.917 ls_scf_main 1 4.0 0.001 0.016 57.553 57.562 multiply_cannon 111 7.7 0.045 0.084 52.775 57.237 multiply_cannon_loop 111 8.7 0.100 0.105 49.244 52.635 density_matrix_trs4 2 5.0 0.002 0.003 51.673 51.830 mp_waitall_1 7374 11.0 23.903 33.553 23.903 33.553 ls_scf_init_scf 1 4.0 0.001 0.004 31.807 31.809 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.990 30.071 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.023 27.461 27.519 multiply_cannon_multrec 888 9.7 12.642 15.123 21.248 24.190 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.056 22.447 make_m2s 222 7.7 0.006 0.008 17.409 18.604 make_images 222 8.7 1.980 2.317 17.370 18.566 hybrid_alltoall_any 227 10.6 0.622 2.888 9.614 11.114 make_images_data 222 9.7 0.003 0.004 9.952 10.914 dbcsr_mm_accdrv_process 3754 10.4 0.272 0.449 8.125 9.375 dbcsr_mm_accdrv_process_sort 3754 11.4 7.747 8.927 7.747 8.927 mp_sum_l 807 5.4 4.921 8.444 4.921 8.444 multiply_cannon_sync_h2d 888 9.7 6.094 7.329 6.094 7.329 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.439 7.063 mp_irecv_dv 2335 11.1 2.424 6.999 2.424 6.999 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.818 6.643 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.514 6.055 arnoldi_extremal 4 6.8 0.000 0.000 5.335 5.401 arnoldi_normal_ev 4 7.8 0.010 0.035 5.335 5.401 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.927 5.121 build_subspace 16 8.4 0.014 0.020 4.861 4.865 calculate_norms 1584 9.8 4.278 4.628 4.278 4.628 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.473 3.819 mp_allgather_i34 111 8.7 1.364 3.784 1.364 3.784 dbcsr_matrix_vector_mult_local 304 10.0 3.026 3.592 3.029 3.594 ls_scf_post 1 4.0 0.003 0.013 3.490 3.513 ls_scf_store_result 1 5.0 0.000 0.000 3.243 3.309 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.749 2.851 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.178 2.180 rebuild_ks_matrix 3 7.3 0.000 0.000 2.160 2.162 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.160 2.162 make_images_sizes 222 9.7 0.000 0.000 1.094 2.147 mp_alltoall_i44 222 10.7 1.093 2.147 1.093 2.147 dbcsr_sort_data 325 11.1 1.908 2.145 1.908 2.145 make_images_pack 222 9.7 1.817 2.134 1.820 2.137 dbcsr_data_release 9322 10.9 1.318 1.950 1.318 1.950 ls_scf_initial_guess 1 5.0 0.000 0.000 1.816 1.918 ls_scf_qs_atomic_guess 1 6.0 0.001 0.025 1.816 1.918 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.529000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2224.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 3.342529E+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_ISendRecv 138 86400. MP_Wait 600 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 0.153 0.242 98.593 98.622 qs_energies 1 2.0 0.006 0.052 97.293 97.421 ls_scf 1 3.0 0.005 0.015 95.508 95.524 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.410 78.744 ls_scf_main 1 4.0 0.005 0.031 58.696 58.703 multiply_cannon 111 7.7 0.047 0.125 51.596 56.604 density_matrix_trs4 2 5.0 0.006 0.066 52.649 52.761 multiply_cannon_loop 111 8.7 0.114 0.126 46.507 50.050 ls_scf_init_scf 1 4.0 0.024 0.027 33.536 33.537 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.623 31.693 mp_waitall_1 6438 11.0 22.634 29.495 22.634 29.495 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.002 29.017 multiply_cannon_multrec 1332 9.7 14.140 17.257 22.080 25.196 make_m2s 222 7.7 0.007 0.008 21.013 22.428 make_images 222 8.7 3.138 3.611 20.963 22.380 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.233 17.459 make_images_data 222 9.7 0.004 0.004 11.754 13.329 hybrid_alltoall_any 227 10.6 0.799 3.812 11.254 13.046 dbcsr_mm_accdrv_process 3641 10.4 0.232 0.411 7.565 9.064 dbcsr_mm_accdrv_process_sort 3641 11.4 7.187 8.649 7.187 8.649 mp_sum_l 807 5.4 4.287 7.827 4.287 7.827 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.209 6.059 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.099 6.048 multiply_cannon_sync_h2d 1332 9.7 5.476 6.008 5.476 6.008 mp_irecv_dv 3229 10.9 2.076 5.970 2.076 5.970 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.473 5.575 arnoldi_extremal 4 6.8 0.000 0.000 5.236 5.250 arnoldi_normal_ev 4 7.8 0.001 0.005 5.236 5.250 build_subspace 16 8.4 0.014 0.021 4.897 4.903 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.554 4.717 calculate_norms 2376 9.8 4.200 4.576 4.200 4.576 mp_allgather_i34 111 8.7 2.188 4.565 2.188 4.565 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.619 3.897 dbcsr_matrix_vector_mult_local 304 10.0 3.202 3.704 3.204 3.706 dbcsr_sort_data 658 11.4 3.077 3.491 3.077 3.491 ls_scf_post 1 4.0 0.004 0.012 3.271 3.286 dbcsr_special_finalize 555 9.7 0.006 0.007 2.834 3.266 dbcsr_merge_single_wm 555 10.7 0.541 0.675 2.825 3.257 ls_scf_store_result 1 5.0 0.000 0.000 2.957 3.045 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.903 2.953 dbcsr_data_release 10477 10.7 1.593 2.421 1.593 2.421 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.163 2.164 rebuild_ks_matrix 3 7.3 0.000 0.000 2.139 2.141 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.139 2.141 ls_scf_initial_guess 1 5.0 0.000 0.000 1.888 1.974 ls_scf_qs_atomic_guess 1 6.0 0.001 0.022 1.888 1.974 dbcsr_finalize 304 7.8 0.049 0.061 1.798 1.974 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.622000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2701.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 4.636156E+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_ISendRecv 90 115200. MP_Wait 573 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 0.080 0.164 99.735 99.748 qs_energies 1 2.0 0.000 0.000 98.455 98.457 ls_scf 1 3.0 0.000 0.000 96.532 96.539 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.067 78.283 ls_scf_main 1 4.0 0.000 0.000 62.044 62.044 multiply_cannon 111 7.7 0.089 0.267 55.336 60.875 density_matrix_trs4 2 5.0 0.002 0.003 55.047 55.144 multiply_cannon_loop 111 8.7 0.069 0.078 50.775 52.549 mp_waitall_1 5481 11.0 26.730 32.117 26.730 32.117 ls_scf_init_scf 1 4.0 0.000 0.001 30.817 30.822 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.661 29.695 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.379 27.394 multiply_cannon_multrec 444 9.7 14.024 16.816 21.120 24.946 make_m2s 222 7.7 0.004 0.005 17.881 20.436 make_images 222 8.7 3.732 4.423 17.819 20.375 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.311 16.658 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.053 14.351 make_images_data 222 9.7 0.003 0.004 10.165 12.584 hybrid_alltoall_any 227 10.6 0.788 3.780 9.885 12.402 multiply_cannon_sync_h2d 444 9.7 6.499 8.946 6.499 8.946 dbcsr_mm_accdrv_process 3003 10.4 0.188 0.411 6.800 7.910 dbcsr_mm_accdrv_process_sort 3003 11.4 6.474 7.565 6.474 7.565 mp_allgather_i34 111 8.7 2.794 7.006 2.794 7.006 arnoldi_extremal 4 6.8 0.000 0.000 5.925 5.940 arnoldi_normal_ev 4 7.8 0.002 0.005 5.925 5.940 mp_sum_l 807 5.4 2.942 5.600 2.942 5.600 build_subspace 16 8.4 0.015 0.019 5.532 5.542 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.629 4.769 dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.239 4.456 dbcsr_matrix_vector_mult_local 304 10.0 3.729 4.199 3.731 4.201 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.999 4.165 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.619 4.026 mp_irecv_dv 1241 11.2 1.600 3.996 1.600 3.996 ls_scf_post 1 4.0 0.000 0.000 3.671 3.673 calculate_norms 792 9.8 3.535 3.672 3.535 3.672 make_images_sizes 222 9.7 0.000 0.000 1.054 3.583 mp_alltoall_i44 222 10.7 1.054 3.583 1.054 3.583 ls_scf_store_result 1 5.0 0.000 0.000 3.429 3.476 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.376 3.471 dbcsr_finalize 304 7.8 0.062 0.078 2.205 2.269 dbcsr_merge_all 275 8.9 0.473 0.516 2.053 2.089 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.748000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3639.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fcb0f647ee85287ad0545ce1bbcb73069259cbaa_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 8.772284E+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_ISendRecv 84 732600. MP_Wait 309 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 0.159 0.232 108.685 108.695 qs_energies 1 2.0 0.000 0.000 107.039 107.051 ls_scf 1 3.0 0.000 0.000 104.172 104.183 dbcsr_multiply_generic 111 6.7 0.023 0.026 78.002 78.094 ls_scf_main 1 4.0 0.000 0.000 66.172 66.172 density_matrix_trs4 2 5.0 0.002 0.003 57.241 57.288 multiply_cannon 111 7.7 0.135 0.186 50.214 51.780 multiply_cannon_loop 111 8.7 0.067 0.069 46.897 47.967 ls_scf_init_scf 1 4.0 0.001 0.001 34.252 34.253 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.833 32.845 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.908 29.916 mp_waitall_1 4569 11.1 22.917 26.404 22.917 26.404 make_m2s 222 7.7 0.005 0.005 24.147 25.015 make_images 222 8.7 4.592 4.972 24.041 24.908 multiply_cannon_multrec 444 9.7 17.823 18.619 22.469 23.131 hybrid_alltoall_any 227 10.6 1.658 3.614 13.158 16.017 make_images_data 222 9.7 0.003 0.003 13.350 15.665 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.942 11.656 multiply_cannon_sync_h2d 444 9.7 8.849 8.901 8.849 8.901 arnoldi_extremal 4 6.8 0.000 0.000 7.492 7.504 arnoldi_normal_ev 4 7.8 0.003 0.009 7.492 7.504 build_subspace 16 8.4 0.026 0.036 6.944 6.956 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.574 5.736 dbcsr_matrix_vector_mult_local 304 10.0 5.130 5.436 5.132 5.438 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.124 5.367 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.868 4.960 dbcsr_mm_accdrv_process 1814 10.4 0.247 0.382 4.480 4.586 dbcsr_mm_accdrv_process_sort 1814 11.4 4.165 4.299 4.165 4.299 ls_scf_post 1 4.0 0.000 0.000 3.748 3.759 make_images_sizes 222 9.7 0.000 0.000 1.464 3.529 mp_alltoall_i44 222 10.7 1.464 3.529 1.464 3.529 ls_scf_store_result 1 5.0 0.000 0.000 3.447 3.456 calculate_norms 792 9.8 3.241 3.274 3.241 3.274 dbcsr_finalize 304 7.8 0.082 0.089 3.075 3.125 mp_allgather_i34 111 8.7 0.981 2.993 0.981 2.993 dbcsr_complete_redistribute 5 7.6 1.436 1.474 2.808 2.950 dbcsr_merge_all 275 8.9 0.890 0.911 2.861 2.917 dbcsr_data_release 12724 10.6 2.321 2.866 2.321 2.866 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.837 2.837 matrix_ls_to_qs 2 6.0 0.000 0.000 2.435 2.593 dbcsr_sort_data 325 11.1 2.441 2.504 2.441 2.504 dbcsr_new_transposed 4 7.5 0.245 0.255 2.298 2.317 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.272 2.274 dbcsr_frobenius_norm 74 6.6 2.056 2.131 2.205 2.248 rebuild_ks_matrix 3 7.3 0.000 0.000 2.206 2.208 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.206 2.208 dbcsr_add_d 103 6.2 0.000 0.000 2.131 2.202 dbcsr_add_anytype 103 7.2 0.859 0.891 2.131 2.201 mp_alltoall_d11v 48 9.2 2.125 2.191 2.125 2.191 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.695000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6962.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: fcb0f647ee85287ad0545ce1bbcb73069259cbaa Summary: empty Status: OK