=== 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: 81b98074ff81a90f7db02d243fbffd4159582537 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/01 job id: 44712611 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/02 job id: 44712612 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/03 job id: 44712613 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/04 job id: 44712614 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/05 job id: 44712615 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/06 job id: 44712617 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/07 job id: 44712618 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/08 job id: 44712620 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/09 job id: 44712622 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/10 job id: 44712624 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/11 job id: 44712626 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/12 job id: 44712627 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/13 job id: 44712628 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/14 job id: 44712630 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/15 job id: 44712632 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/16 job id: 44712633 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/17 job id: 44712634 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/18 job id: 44712636 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/19 job id: 44712637 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/20 job id: 44712638 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/21 job id: 44712641 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/22 job id: 44712644 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/23 job id: 44712646 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/24 job id: 44712647 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/25 job id: 44712650 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/26 job id: 44712651 --- 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/81b98074ff81a90f7db02d243fbffd4159582537_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 0.021 0.033 133.119 133.120 farming_run 1 2.0 132.507 132.510 133.092 133.096 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.454391E+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 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.025 115.011 115.012 qs_energies 1 2.0 0.000 0.000 114.809 114.812 mp2_main 1 3.0 0.000 0.000 112.958 112.961 mp2_gpw_main 1 4.0 0.040 0.045 112.169 112.172 mp2_ri_gpw_compute_in 1 5.0 0.204 0.207 93.541 93.656 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.341 55.455 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.172 41.637 46.592 get_2c_integrals 1 6.0 0.000 0.000 37.498 37.996 integrate_v_rspace 273 8.0 0.438 0.454 25.062 29.744 pw_transfer 6555 10.6 0.369 0.398 27.467 27.880 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.041 26.392 grid_integrate_task_list 273 9.0 20.893 26.020 20.893 26.020 fft_wrap_pw1pw2_100 2178 12.4 1.279 1.446 23.558 23.926 compute_2c_integrals 1 7.0 0.002 0.003 19.793 19.793 compute_2c_integrals_loop_lm 1 8.0 0.004 0.005 19.107 19.524 mp2_eri_2c_integrate_gpw 1 9.0 2.340 2.427 19.103 19.520 rpa_ri_compute_en 1 5.0 0.002 0.022 18.501 18.638 cp_fm_cholesky_decompose 12 8.2 17.637 18.159 17.637 18.159 cholesky_decomp 1 7.0 0.000 0.000 16.554 17.076 fft3d_s 5443 13.4 16.124 16.271 16.145 16.293 ao_to_mo_and_store_B_mult_1 272 7.0 10.854 15.553 10.854 15.553 calculate_wavefunction 272 8.0 5.423 5.515 12.495 13.185 rpa_num_int 1 6.0 0.000 0.001 10.509 10.510 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.489 10.507 calc_mat_Q 8 8.0 0.000 0.000 9.360 9.458 contract_S_to_Q 8 9.0 0.000 0.000 8.781 8.876 calc_potential_gpw 544 9.5 0.005 0.006 8.330 8.758 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.355 8.634 parallel_gemm_fm 14 9.1 0.000 0.000 8.358 8.451 parallel_gemm_fm_cosma 14 10.1 8.358 8.451 8.358 8.451 potential_pw2rs 545 10.0 0.108 0.110 7.735 8.316 collocate_single_gaussian 272 10.0 0.039 0.042 7.583 7.779 create_integ_mat 1 6.0 0.021 0.028 7.764 7.765 array2fm 1 7.0 0.000 0.000 6.613 7.219 pw_scatter_s 2720 13.7 4.391 4.546 4.391 4.546 pw_gather_s 2722 13.2 3.830 4.231 3.830 4.231 array2fm_buffer_send 1 8.0 2.896 3.064 2.896 3.064 pw_poisson_solve 545 10.5 1.116 1.173 2.255 2.451 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.168262, 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/81b98074ff81a90f7db02d243fbffd4159582537_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 0.026 0.035 394.896 394.897 farming_run 1 2.0 393.973 393.989 394.862 394.864 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.222853E+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 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 14195195. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.050 209.098 209.099 qs_energies 1 2.0 0.000 0.000 208.825 208.833 scf_env_do_scf 1 3.0 0.000 0.000 106.038 106.038 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.162 105.170 rebuild_ks_matrix 4 6.0 0.000 0.000 105.160 105.169 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.160 105.169 hfx_ks_matrix 4 8.0 0.001 0.001 104.777 104.783 integrate_four_center 4 9.0 0.146 0.465 104.777 104.782 mp2_main 1 3.0 0.000 0.000 102.498 102.506 mp2_gpw_main 1 4.0 0.034 0.048 101.691 101.700 integrate_four_center_main 4 10.0 0.086 0.451 96.485 98.870 integrate_four_center_bin 262 11.0 96.399 98.842 96.399 98.842 init_scf_loop 1 4.0 0.000 0.000 91.765 91.765 mp2_ri_gpw_compute_in 1 5.0 0.070 0.151 74.899 75.957 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.473 55.532 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 42.222 47.311 integrate_v_rspace 95 8.0 0.398 0.569 28.598 33.510 pw_transfer 2240 10.6 0.145 0.162 29.881 30.306 ao_to_mo_and_store_B_mult_1 91 7.0 10.564 29.853 10.564 29.853 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.903 29.355 grid_integrate_task_list 95 9.0 23.889 29.005 23.889 29.005 mp2_ri_gpw_compute_en 1 5.0 0.058 0.068 26.640 28.289 fft_wrap_pw1pw2_100 730 12.4 1.262 1.456 26.619 27.090 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.901 24.920 24.930 get_2c_integrals 1 6.0 0.000 0.000 20.276 20.301 compute_2c_integrals 1 7.0 0.003 0.005 19.263 19.272 compute_2c_integrals_loop_lm 1 8.0 0.006 0.008 18.815 19.137 mp2_eri_2c_integrate_gpw 1 9.0 1.747 1.887 18.809 19.136 fft3d_s 1823 13.4 18.417 18.813 18.430 18.826 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.271 14.271 calculate_wavefunction 91 8.0 2.016 2.045 9.740 9.970 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.579 8.761 9.401 potential_pw2rs 186 10.0 0.033 0.035 8.588 9.208 local_gemm 172 8.0 8.203 8.827 8.203 8.827 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.204 8.499 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.530 7.923 8.424 calc_potential_gpw 182 9.5 0.002 0.002 7.923 8.150 collocate_single_gaussian 91 10.0 0.017 0.019 7.850 8.067 mp_sendrecv_dm3 2068 8.0 5.964 6.498 5.964 6.498 mp2_ri_gpw_compute_en_ener 172 7.0 6.348 6.418 6.348 6.418 pw_gather_s 912 13.2 4.897 5.367 4.897 5.367 mp_sync 38 10.4 3.027 5.139 3.027 5.139 pw_scatter_s 910 13.7 3.936 4.296 3.936 4.296 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.694163, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.149248E+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 MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.046 51.547 51.549 qs_mol_dyn_low 1 2.0 0.003 0.007 51.277 51.301 qs_forces 11 3.9 0.004 0.027 51.209 51.211 qs_energies 11 4.9 0.001 0.002 49.708 49.720 scf_env_do_scf 11 5.9 0.000 0.001 43.841 43.841 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 41.776 41.777 dbcsr_multiply_generic 2286 12.5 0.094 0.096 32.915 33.377 qs_scf_new_mos 108 7.5 0.000 0.001 31.629 31.923 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.628 31.922 ot_scf_mini 108 9.5 0.002 0.003 29.965 30.185 multiply_cannon 2286 13.5 0.179 0.185 25.530 27.302 multiply_cannon_loop 2286 14.5 1.449 1.561 24.844 26.668 velocity_verlet 10 3.0 0.001 0.002 25.712 25.713 ot_mini 108 10.5 0.001 0.001 19.154 19.402 qs_ot_get_derivative 108 11.5 0.001 0.004 16.262 16.447 mp_waitall_1 245248 16.5 8.235 14.407 8.235 14.407 multiply_cannon_metrocomm3 54864 15.5 0.070 0.074 5.826 12.889 multiply_cannon_multrec 54864 15.5 4.310 6.546 7.483 10.838 rebuild_ks_matrix 119 8.3 0.000 0.000 7.925 8.057 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.013 7.924 8.057 multiply_cannon_sync_h2d 54864 15.5 5.962 7.746 5.962 7.746 mp_sum_l 7207 12.9 5.487 7.232 5.487 7.232 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.993 7.114 qs_ot_get_p 119 10.4 0.001 0.001 6.247 6.590 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.668 6.114 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.367 5.501 init_scf_run 11 5.9 0.000 0.001 4.626 4.626 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.626 4.626 sum_up_and_integrate 119 10.3 0.012 0.017 4.527 4.534 integrate_v_rspace 119 11.3 0.002 0.003 4.514 4.523 dbcsr_mm_accdrv_process 76910 16.1 1.091 1.813 3.096 4.417 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.220 4.372 calculate_rho_elec 119 8.7 0.011 0.017 4.220 4.371 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.601 3.675 multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.737 3.468 apply_preconditioner_dbcsr 119 12.6 0.000 0.002 2.869 3.052 apply_single 119 13.6 0.000 0.000 2.869 3.052 calculate_dm_sparse 119 9.5 0.000 0.000 2.875 3.000 rs_pw_transfer 974 11.9 0.011 0.012 2.751 2.877 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.851 2.851 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.647 2.647 ot_diis_step 108 11.5 0.006 0.008 2.631 2.632 cp_fm_redistribute_end 50 14.0 2.408 2.624 2.413 2.626 cp_fm_diag_elpa_base 50 14.0 0.210 2.537 0.211 2.549 jit_kernel_multiply 13 15.8 1.946 2.547 1.946 2.547 calculate_first_density_matrix 1 7.0 0.002 0.015 2.475 2.484 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.370 2.454 density_rs2pw 119 9.7 0.004 0.005 2.241 2.368 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.235 2.239 acc_transpose_blocks 54864 15.5 0.219 0.252 1.670 2.161 grid_integrate_task_list 119 12.3 2.042 2.124 2.042 2.124 wfi_extrapolate 11 7.9 0.001 0.003 2.087 2.088 init_scf_loop 11 6.9 0.000 0.000 2.048 2.048 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.963 2.005 potential_pw2rs 119 12.3 0.004 0.004 1.871 1.884 mp_sum_d 4127 12.0 1.277 1.866 1.277 1.866 pw_transfer 1439 11.6 0.053 0.058 1.783 1.856 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.707 1.783 make_m2s 4572 13.5 0.054 0.055 1.607 1.654 make_images 4572 14.5 0.132 0.137 1.525 1.571 mp_alltoall_d11v 2130 13.8 1.252 1.550 1.252 1.550 fft3d_ps 1201 14.6 0.368 0.468 1.477 1.545 mp_waitany 12084 13.8 1.244 1.437 1.244 1.437 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.370 1.400 fft_wrap_pw1pw2_140 487 13.2 0.083 0.097 1.311 1.390 grid_collocate_task_list 119 9.7 1.292 1.354 1.292 1.354 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.683 1.074 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.549000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 487.739392E+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 1030426. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.033 38.867 38.872 qs_mol_dyn_low 1 2.0 0.003 0.003 38.696 38.704 qs_forces 11 3.9 0.001 0.001 38.639 38.641 qs_energies 11 4.9 0.002 0.003 36.948 36.952 scf_env_do_scf 11 5.9 0.000 0.001 31.525 31.526 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.010 29.010 dbcsr_multiply_generic 2286 12.5 0.100 0.102 21.462 21.798 qs_scf_new_mos 108 7.5 0.001 0.001 19.791 20.039 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.790 20.038 ot_scf_mini 108 9.5 0.002 0.003 18.918 19.094 velocity_verlet 10 3.0 0.001 0.001 18.232 18.233 multiply_cannon 2286 13.5 0.221 0.233 16.553 18.129 multiply_cannon_loop 2286 14.5 0.895 0.971 15.446 16.864 ot_mini 108 10.5 0.001 0.001 11.704 11.941 mp_waitall_1 200699 16.5 5.628 11.035 5.628 11.035 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.170 9.608 qs_ot_get_derivative 108 11.5 0.001 0.001 9.250 9.429 multiply_cannon_multrec 27432 15.5 1.970 4.502 6.035 8.840 rebuild_ks_matrix 119 8.3 0.000 0.000 7.224 7.358 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.224 7.357 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.384 6.506 dbcsr_mm_accdrv_process 47894 16.0 3.135 5.411 3.996 5.875 qs_ot_get_p 119 10.4 0.001 0.001 4.347 4.582 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.562 4.412 init_scf_run 11 5.9 0.000 0.001 4.222 4.222 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.222 4.222 sum_up_and_integrate 119 10.3 0.024 0.027 4.209 4.215 integrate_v_rspace 119 11.3 0.002 0.002 4.184 4.191 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.046 4.102 apply_single 119 13.6 0.000 0.000 3.045 4.102 mp_sum_l 7207 12.9 2.038 3.997 2.038 3.997 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.805 3.840 calculate_rho_elec 119 8.7 0.021 0.024 3.804 3.839 rs_pw_transfer 974 11.9 0.010 0.011 2.571 3.075 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.912 2.933 multiply_cannon_sync_h2d 27432 15.5 2.202 2.882 2.202 2.882 calculate_first_density_matrix 1 7.0 0.000 0.000 2.702 2.705 make_m2s 4572 13.5 0.052 0.054 2.419 2.659 density_rs2pw 119 9.7 0.004 0.004 2.133 2.646 make_images 4572 14.5 0.199 0.236 2.331 2.567 init_scf_loop 11 6.9 0.000 0.000 2.495 2.495 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.483 2.484 ot_diis_step 108 11.5 0.011 0.011 2.404 2.404 calculate_dm_sparse 119 9.5 0.000 0.001 2.147 2.224 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.126 2.218 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.142 2.143 cp_fm_redistribute_end 50 14.0 1.773 2.118 1.777 2.119 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.079 2.081 cp_fm_diag_elpa_base 50 14.0 0.327 2.002 0.340 2.059 pw_transfer 1439 11.6 0.065 0.072 1.991 2.027 potential_pw2rs 119 12.3 0.006 0.006 1.937 1.946 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.899 1.938 grid_integrate_task_list 119 12.3 1.835 1.927 1.835 1.927 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.872 1.909 jit_kernel_multiply 8 16.0 0.809 1.782 0.809 1.782 fft3d_ps 1201 14.6 0.511 0.563 1.599 1.638 prepare_preconditioner 11 7.9 0.000 0.000 1.593 1.620 make_preconditioner 11 8.9 0.000 0.000 1.593 1.620 acc_transpose_blocks 27432 15.5 0.109 0.113 1.279 1.602 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.491 1.547 fft_wrap_pw1pw2_140 487 13.2 0.080 0.090 1.489 1.526 make_images_data 4572 15.5 0.044 0.050 1.107 1.514 wfi_extrapolate 11 7.9 0.001 0.001 1.468 1.469 hybrid_alltoall_any 4725 16.4 0.050 0.110 0.972 1.440 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.381 1.390 grid_collocate_task_list 119 9.7 1.228 1.359 1.228 1.359 mp_alltoall_d11v 2130 13.8 1.187 1.288 1.187 1.288 mp_allgather_i34 2286 14.5 0.539 1.262 0.539 1.262 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.159 1.210 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.148 0.524 1.021 mp_sum_d 4127 12.0 0.569 1.010 0.569 1.010 mp_waitany 5720 13.7 0.505 1.009 0.505 1.009 acc_transpose_blocks_kernels 27432 16.5 0.181 0.271 0.746 0.976 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 0.933 0.934 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.898 0.912 mp_alltoall_z22v 1201 16.6 0.691 0.794 0.691 0.794 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.872000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.363636, yerr=1.431638 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 527.392768E+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 1121075. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 32.384 32.386 qs_mol_dyn_low 1 2.0 0.003 0.003 32.123 32.131 qs_forces 11 3.9 0.002 0.004 32.051 32.052 qs_energies 11 4.9 0.002 0.006 30.466 30.469 scf_env_do_scf 11 5.9 0.001 0.001 25.673 25.673 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.046 23.046 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.261 16.361 velocity_verlet 10 3.0 0.001 0.001 15.277 15.279 qs_scf_new_mos 108 7.5 0.001 0.001 14.777 14.792 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.777 14.791 ot_scf_mini 108 9.5 0.002 0.003 14.058 14.075 multiply_cannon 2286 13.5 0.194 0.201 13.021 13.863 multiply_cannon_loop 2286 14.5 0.633 0.665 12.236 13.099 ot_mini 108 10.5 0.001 0.001 8.640 8.658 qs_ot_get_derivative 108 11.5 0.001 0.001 7.139 7.157 multiply_cannon_multrec 18288 15.5 1.925 2.833 6.728 7.025 rebuild_ks_matrix 119 8.3 0.000 0.000 6.457 6.473 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.457 6.473 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.703 5.718 dbcsr_mm_accdrv_process 38222 16.0 4.092 5.336 4.719 5.458 sum_up_and_integrate 119 10.3 0.029 0.030 4.030 4.036 integrate_v_rspace 119 11.3 0.004 0.019 4.001 4.010 mp_waitall_1 158411 16.6 2.626 3.775 2.626 3.775 init_scf_run 11 5.9 0.000 0.001 3.537 3.537 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.537 3.537 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.486 3.492 calculate_rho_elec 119 8.7 0.030 0.031 3.485 3.492 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.687 3.289 qs_ot_get_p 119 10.4 0.001 0.001 3.261 3.284 init_scf_loop 11 6.9 0.001 0.007 2.608 2.609 rs_pw_transfer 974 11.9 0.009 0.010 2.317 2.566 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.419 2.456 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.353 apply_single 119 13.6 0.000 0.000 2.026 2.353 calculate_first_density_matrix 1 7.0 0.000 0.001 2.321 2.323 density_rs2pw 119 9.7 0.004 0.004 2.007 2.264 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.201 2.205 pw_transfer 1439 11.6 0.065 0.071 1.991 2.001 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.939 1.940 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.897 1.910 grid_integrate_task_list 119 12.3 1.801 1.900 1.801 1.900 make_m2s 4572 13.5 0.044 0.044 1.757 1.897 calculate_dm_sparse 119 9.5 0.000 0.000 1.814 1.824 potential_pw2rs 119 12.3 0.007 0.008 1.797 1.811 make_images 4572 14.5 0.190 0.201 1.673 1.811 prepare_preconditioner 11 7.9 0.000 0.000 1.764 1.766 make_preconditioner 11 8.9 0.000 0.000 1.764 1.766 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.711 1.713 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.708 1.709 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.616 1.701 cp_fm_redistribute_end 50 14.0 1.273 1.686 1.274 1.687 cp_fm_diag_elpa_base 50 14.0 0.397 1.610 0.411 1.652 multiply_cannon_sync_h2d 18288 15.5 1.411 1.593 1.411 1.593 fft3d_ps 1201 14.6 0.522 0.539 1.576 1.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.562 1.568 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.545 1.555 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.513 1.526 jit_kernel_multiply 8 16.0 0.576 1.516 0.576 1.516 ot_diis_step 108 11.5 0.011 0.012 1.483 1.483 mp_sum_l 7207 12.9 1.101 1.463 1.101 1.463 grid_collocate_task_list 119 9.7 1.214 1.361 1.214 1.361 acc_transpose_blocks 18288 15.5 0.075 0.077 1.235 1.255 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.186 1.191 wfi_extrapolate 11 7.9 0.001 0.001 1.168 1.168 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 0.964 0.966 make_images_data 4572 15.5 0.044 0.048 0.787 0.941 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.870 0.889 hybrid_alltoall_any 4725 16.4 0.055 0.115 0.685 0.861 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.825 0.826 mp_waitany 9880 13.7 0.544 0.819 0.544 0.819 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 0.796 0.805 mp_alltoall_d11v 2130 13.8 0.662 0.783 0.662 0.783 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.517 0.770 mp_alltoall_z22v 1201 16.6 0.657 0.745 0.657 0.745 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.653 0.736 cp_fm_cholesky_invert 11 10.9 0.722 0.726 0.722 0.726 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.386000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=498.818182, yerr=4.130115 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.122112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.048 34.878 34.885 qs_mol_dyn_low 1 2.0 0.003 0.004 34.660 34.667 qs_forces 11 3.9 0.002 0.005 34.590 34.591 qs_energies 11 4.9 0.001 0.005 32.861 32.867 scf_env_do_scf 11 5.9 0.001 0.003 27.911 27.912 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 24.503 24.503 dbcsr_multiply_generic 2286 12.5 0.099 0.101 17.911 18.020 velocity_verlet 10 3.0 0.001 0.001 17.701 17.703 qs_scf_new_mos 108 7.5 0.001 0.001 16.020 16.069 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.019 16.068 ot_scf_mini 108 9.5 0.003 0.004 15.094 15.147 multiply_cannon 2286 13.5 0.222 0.259 14.402 14.723 multiply_cannon_loop 2286 14.5 0.933 0.961 13.477 13.860 ot_mini 108 10.5 0.001 0.001 9.200 9.271 multiply_cannon_multrec 27432 15.5 2.337 3.035 8.572 8.906 qs_ot_get_derivative 108 11.5 0.001 0.001 7.387 7.444 dbcsr_mm_accdrv_process 47916 15.9 5.273 6.588 6.142 7.353 rebuild_ks_matrix 119 8.3 0.000 0.000 6.608 6.665 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.608 6.665 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.862 5.908 sum_up_and_integrate 119 10.3 0.035 0.039 3.817 3.824 integrate_v_rspace 119 11.3 0.002 0.003 3.782 3.789 init_scf_run 11 5.9 0.000 0.001 3.603 3.603 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.603 3.603 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.555 3.584 calculate_rho_elec 119 8.7 0.040 0.046 3.554 3.583 init_scf_loop 11 6.9 0.001 0.007 3.388 3.389 qs_ot_get_p 119 10.4 0.001 0.001 3.302 3.383 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.733 3.129 prepare_preconditioner 11 7.9 0.000 0.000 2.533 2.541 make_preconditioner 11 8.9 0.000 0.001 2.533 2.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.150 2.465 mp_waitall_1 137007 16.6 1.801 2.444 1.801 2.444 calculate_first_density_matrix 1 7.0 0.000 0.002 2.241 2.243 make_m2s 4572 13.5 0.054 0.056 2.125 2.241 rs_pw_transfer 974 11.9 0.009 0.009 1.977 2.177 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.035 2.169 apply_single 119 13.6 0.000 0.000 2.035 2.169 density_rs2pw 119 9.7 0.004 0.004 1.973 2.162 pw_transfer 1439 11.6 0.066 0.072 2.097 2.137 make_images 4572 14.5 0.270 0.331 2.019 2.134 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.066 2.075 calculate_dm_sparse 119 9.5 0.000 0.000 2.012 2.070 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.004 2.049 jit_kernel_multiply 11 15.8 0.808 2.033 0.808 2.033 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.895 1.925 grid_integrate_task_list 119 12.3 1.824 1.908 1.824 1.908 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.798 1.799 ot_diis_step 108 11.5 0.012 0.012 1.770 1.771 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.753 1.753 fft3d_ps 1201 14.6 0.558 0.611 1.680 1.718 fft_wrap_pw1pw2_140 487 13.2 0.087 0.094 1.659 1.708 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.613 1.627 potential_pw2rs 119 12.3 0.008 0.009 1.569 1.573 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.518 1.519 multiply_cannon_metrocomm3 27432 15.5 0.038 0.038 0.797 1.498 cp_fm_redistribute_end 50 14.0 1.007 1.497 1.008 1.497 acc_transpose_blocks 27432 15.5 0.112 0.115 1.453 1.473 cp_fm_diag_elpa_base 50 14.0 0.468 1.434 0.487 1.471 grid_collocate_task_list 119 9.7 1.222 1.346 1.222 1.346 wfi_extrapolate 11 7.9 0.001 0.001 1.313 1.313 mp_sum_l 7207 12.9 0.962 1.292 0.962 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.205 1.213 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.092 1.108 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.092 1.093 cp_fm_upper_to_full 72 13.5 0.784 1.083 0.784 1.083 multiply_cannon_sync_h2d 27432 15.5 1.001 1.063 1.001 1.063 dbcsr_complete_redistribute 329 12.2 0.132 0.153 0.770 1.042 make_images_data 4572 15.5 0.045 0.049 0.826 0.954 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.718 0.899 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.840 0.845 acc_transpose_blocks_kernels 27432 16.5 0.268 0.274 0.827 0.839 mp_alltoall_d11v 2130 13.8 0.713 0.838 0.713 0.838 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.564 0.826 cp_fm_cholesky_invert 11 10.9 0.756 0.759 0.756 0.759 mp_alltoall_z22v 1201 16.6 0.706 0.745 0.706 0.745 mp_alltoall_i22 627 13.8 0.420 0.715 0.420 0.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.885000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.454545, yerr=3.367320 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 602.804224E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 28.099 28.100 qs_mol_dyn_low 1 2.0 0.003 0.003 27.907 27.914 qs_forces 11 3.9 0.001 0.001 27.797 27.798 qs_energies 11 4.9 0.001 0.001 26.080 26.083 scf_env_do_scf 11 5.9 0.000 0.001 21.436 21.436 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.962 18.963 velocity_verlet 10 3.0 0.001 0.001 14.445 14.451 dbcsr_multiply_generic 2286 12.5 0.092 0.094 12.028 12.103 qs_scf_new_mos 108 7.5 0.001 0.001 10.903 10.924 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.902 10.923 ot_scf_mini 108 9.5 0.002 0.002 10.229 10.255 multiply_cannon 2286 13.5 0.232 0.238 9.529 9.985 multiply_cannon_loop 2286 14.5 0.330 0.342 8.627 8.831 multiply_cannon_multrec 9144 15.5 1.655 1.902 5.828 6.050 rebuild_ks_matrix 119 8.3 0.000 0.000 6.026 6.047 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.026 6.046 ot_mini 108 10.5 0.001 0.001 5.699 5.731 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.374 5.392 qs_ot_get_derivative 108 11.5 0.001 0.001 4.401 4.428 dbcsr_mm_accdrv_process 12550 15.8 3.093 3.757 4.072 4.152 sum_up_and_integrate 119 10.3 0.037 0.040 3.680 3.684 integrate_v_rspace 119 11.3 0.002 0.003 3.642 3.647 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.560 3.566 calculate_rho_elec 119 8.7 0.060 0.061 3.560 3.565 init_scf_run 11 5.9 0.000 0.001 3.212 3.212 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.211 3.212 qs_ot_get_p 119 10.4 0.001 0.001 2.765 2.810 init_scf_loop 11 6.9 0.000 0.000 2.452 2.453 pw_transfer 1439 11.6 0.066 0.069 2.170 2.180 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.077 2.089 calculate_first_density_matrix 1 7.0 0.000 0.000 2.084 2.085 density_rs2pw 119 9.7 0.004 0.004 1.881 2.022 grid_integrate_task_list 119 12.3 1.850 1.920 1.850 1.920 make_m2s 4572 13.5 0.034 0.035 1.718 1.885 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.856 1.858 mp_waitall_1 115863 16.7 1.377 1.844 1.377 1.844 make_images 4572 14.5 0.268 0.303 1.629 1.795 rs_pw_transfer 974 11.9 0.008 0.008 1.643 1.777 jit_kernel_multiply 10 15.7 0.941 1.767 0.941 1.767 fft3d_ps 1201 14.6 0.563 0.572 1.736 1.744 fft_wrap_pw1pw2_140 487 13.2 0.087 0.091 1.721 1.733 calculate_dm_sparse 119 9.5 0.000 0.000 1.699 1.719 prepare_preconditioner 11 7.9 0.000 0.000 1.706 1.711 make_preconditioner 11 8.9 0.000 0.000 1.706 1.710 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.660 1.661 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.597 1.622 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.525 1.539 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.500 1.501 potential_pw2rs 119 12.3 0.010 0.011 1.413 1.417 grid_collocate_task_list 119 9.7 1.271 1.395 1.271 1.395 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.384 1.385 cp_fm_redistribute_end 50 14.0 0.694 1.364 0.695 1.365 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.340 1.348 cp_fm_diag_elpa_base 50 14.0 0.625 1.289 0.668 1.345 ot_diis_step 108 11.5 0.012 0.013 1.286 1.287 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.225 1.226 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.164 1.185 apply_single 119 13.6 0.000 0.000 1.164 1.185 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.126 1.139 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.118 1.123 wfi_extrapolate 11 7.9 0.001 0.001 1.079 1.079 hybrid_alltoall_any 4725 16.4 0.063 0.177 0.795 1.041 make_images_data 4572 15.5 0.038 0.042 0.806 1.004 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.922 acc_transpose_blocks 9144 15.5 0.038 0.039 0.881 0.893 mp_alltoall_d11v 2130 13.8 0.774 0.865 0.774 0.865 cp_fm_cholesky_invert 11 10.9 0.860 0.863 0.860 0.863 multiply_cannon_sync_h2d 9144 15.5 0.712 0.792 0.712 0.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.774 0.777 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.677 0.725 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.714 0.723 mp_alltoall_z22v 1201 16.6 0.621 0.675 0.621 0.675 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.338 0.668 mp_allgather_i34 2286 14.5 0.235 0.652 0.235 0.652 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.640 0.647 yz_to_x 606 15.1 0.265 0.277 0.587 0.604 mp_waitany 5200 13.7 0.449 0.592 0.449 0.592 x_to_yz 595 16.2 0.276 0.288 0.575 0.582 qs_create_task_list 11 7.9 0.006 0.006 0.547 0.571 generate_qs_task_list 11 8.9 0.189 0.211 0.541 0.566 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.100000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=569.818182, yerr=5.749596 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 751.198208E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 42.104 42.106 qs_mol_dyn_low 1 2.0 0.003 0.003 41.911 41.918 qs_forces 11 3.9 0.001 0.001 41.851 41.851 qs_energies 11 4.9 0.001 0.001 39.858 39.861 scf_env_do_scf 11 5.9 0.001 0.001 33.954 33.954 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.157 26.159 velocity_verlet 10 3.0 0.001 0.001 23.340 23.346 dbcsr_multiply_generic 2286 12.5 0.100 0.101 18.012 18.184 qs_scf_new_mos 108 7.5 0.001 0.001 16.291 16.395 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.290 16.394 ot_scf_mini 108 9.5 0.002 0.002 15.212 15.319 multiply_cannon 2286 13.5 0.304 0.311 13.754 15.098 multiply_cannon_loop 2286 14.5 0.343 0.350 12.518 13.856 ot_mini 108 10.5 0.001 0.001 9.231 9.351 multiply_cannon_multrec 9144 15.5 3.362 4.664 8.511 8.600 init_scf_loop 11 6.9 0.000 0.000 7.766 7.772 rebuild_ks_matrix 119 8.3 0.000 0.000 7.363 7.509 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.362 7.509 qs_ot_get_derivative 108 11.5 0.001 0.001 7.195 7.299 prepare_preconditioner 11 7.9 0.000 0.000 6.792 6.806 make_preconditioner 11 8.9 0.000 0.000 6.792 6.806 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.663 6.797 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.343 6.683 dbcsr_mm_accdrv_process 12550 15.8 4.111 5.619 5.027 6.337 cp_fm_upper_to_full 72 14.2 3.189 4.581 3.189 4.581 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.287 4.292 calculate_rho_elec 119 8.7 0.118 0.121 4.287 4.292 sum_up_and_integrate 119 10.3 0.065 0.066 4.041 4.048 integrate_v_rspace 119 11.3 0.003 0.003 3.976 3.982 init_scf_run 11 5.9 0.000 0.001 3.857 3.857 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.856 3.857 qs_ot_get_p 119 10.4 0.001 0.001 3.247 3.387 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.536 3.363 mp_waitall_1 94719 16.7 2.351 3.243 2.351 3.243 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.596 2.963 apply_single 119 13.6 0.000 0.000 2.596 2.963 pw_transfer 1439 11.6 0.069 0.069 2.822 2.828 dbcsr_complete_redistribute 329 12.2 0.287 0.294 1.971 2.778 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.724 2.730 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.670 2.470 make_m2s 4572 13.5 0.038 0.038 2.276 2.435 calculate_first_density_matrix 1 7.0 0.000 0.000 2.393 2.394 fft3d_ps 1201 14.6 0.596 0.608 2.348 2.354 make_images 4572 14.5 0.352 0.385 2.154 2.313 mp_alltoall_i22 627 13.8 1.483 2.309 1.483 2.309 fft_wrap_pw1pw2_140 487 13.2 0.094 0.097 2.296 2.304 mp_sum_l 7207 12.9 1.444 2.271 1.444 2.271 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.443 2.236 density_rs2pw 119 9.7 0.004 0.004 2.212 2.227 calculate_dm_sparse 119 9.5 0.000 0.000 2.138 2.159 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.137 2.138 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.289 2.128 grid_integrate_task_list 119 12.3 2.055 2.065 2.055 2.065 ot_diis_step 108 11.5 0.014 0.014 2.010 2.010 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.988 1.989 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.810 1.837 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.779 1.779 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.674 1.725 jit_kernel_multiply 10 15.5 0.888 1.723 0.888 1.723 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.717 1.717 acc_transpose_blocks 9144 15.5 0.038 0.038 1.182 1.610 grid_collocate_task_list 119 9.7 1.488 1.500 1.488 1.500 rs_pw_transfer 974 11.9 0.009 0.009 1.440 1.463 potential_pw2rs 119 12.3 0.014 0.014 1.447 1.450 cp_fm_cholesky_invert 11 10.9 1.422 1.425 1.422 1.425 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.422 1.422 cp_fm_diag_elpa_base 50 14.0 1.278 1.330 1.421 1.421 hybrid_alltoall_any 4725 16.4 0.087 0.149 1.163 1.406 wfi_extrapolate 11 7.9 0.001 0.001 1.399 1.399 acc_transpose_blocks_kernels 9144 16.5 0.117 0.118 0.933 1.361 make_images_data 4572 15.5 0.043 0.046 1.095 1.295 jit_kernel_transpose 5 15.6 0.816 1.244 0.816 1.244 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.207 1.215 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.140 1.159 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.115 1.132 mp_alltoall_d11v 2130 13.8 1.080 1.101 1.080 1.101 multiply_cannon_sync_h2d 9144 15.5 1.043 1.045 1.043 1.045 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.990 1.031 qs_create_task_list 11 7.9 0.007 0.007 0.946 0.958 yz_to_x 606 15.1 0.461 0.472 0.947 0.955 generate_qs_task_list 11 8.9 0.371 0.389 0.939 0.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.913 0.926 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.106000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=705.636364, yerr=10.218279 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 502.321152E+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 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 82.462 82.464 qs_mol_dyn_low 1 2.0 0.003 0.003 82.199 82.208 qs_forces 11 3.9 0.002 0.002 81.808 81.809 qs_energies 11 4.9 0.001 0.002 78.957 78.967 scf_env_do_scf 11 5.9 0.000 0.001 70.192 70.194 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.649 64.649 dbcsr_multiply_generic 2055 12.4 0.107 0.111 51.256 51.652 qs_scf_new_mos 99 7.5 0.000 0.001 47.228 47.372 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.227 47.371 ot_scf_mini 99 9.5 0.002 0.002 44.887 44.986 multiply_cannon 2055 13.4 0.174 0.179 42.413 43.547 multiply_cannon_loop 2055 14.4 1.508 1.551 41.477 42.661 velocity_verlet 10 3.0 0.001 0.001 41.104 41.108 ot_mini 99 10.5 0.001 0.001 26.984 27.112 qs_ot_get_derivative 99 11.5 0.001 0.002 20.243 20.373 multiply_cannon_multrec 49320 15.4 12.390 12.971 17.254 17.957 rebuild_ks_matrix 110 8.3 0.000 0.001 14.626 14.821 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.626 14.821 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.830 12.997 mp_waitall_1 220248 16.4 10.887 12.105 10.887 12.105 multiply_cannon_sync_h2d 49320 15.4 10.190 10.765 10.190 10.765 qs_ot_get_p 110 10.4 0.001 0.001 9.539 9.648 multiply_cannon_metrocomm3 49320 15.4 0.080 0.084 6.732 8.455 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.143 7.641 apply_single 110 13.6 0.000 0.000 7.142 7.640 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.060 7.565 sum_up_and_integrate 110 10.3 0.036 0.044 7.109 7.123 integrate_v_rspace 110 11.3 0.003 0.003 7.072 7.096 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.600 6.726 calculate_rho_elec 110 8.6 0.021 0.026 6.600 6.725 init_scf_run 11 5.9 0.000 0.001 6.720 6.720 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.720 6.720 ot_diis_step 99 11.5 0.006 0.006 6.507 6.507 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.454 6.505 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.368 6.414 mp_sum_l 6514 12.8 4.555 5.519 4.555 5.519 init_scf_loop 11 6.9 0.000 0.000 5.515 5.516 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.404 5.405 dbcsr_mm_accdrv_process 87628 16.1 1.939 2.064 4.742 5.059 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.938 4.939 cp_fm_redistribute_end 48 14.0 4.310 4.913 4.314 4.914 cp_fm_diag_elpa_base 48 14.0 0.593 4.764 0.597 4.793 rs_pw_transfer 902 11.9 0.011 0.013 3.655 4.299 wfi_extrapolate 11 7.9 0.001 0.001 4.049 4.049 density_rs2pw 110 9.6 0.004 0.005 3.443 4.021 make_m2s 4110 13.4 0.060 0.065 3.826 3.923 make_images 4110 14.4 0.176 0.189 3.731 3.832 calculate_dm_sparse 110 9.5 0.001 0.001 3.710 3.823 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.337 3.575 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.516 3.520 grid_integrate_task_list 110 12.3 3.256 3.400 3.256 3.400 prepare_preconditioner 11 7.9 0.000 0.000 3.356 3.380 make_preconditioner 11 8.9 0.000 0.000 3.356 3.380 pw_transfer 1331 11.6 0.055 0.069 3.281 3.353 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.193 3.267 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.197 3.258 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.135 3.177 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.109 3.173 acc_transpose_blocks 49320 15.4 0.211 0.221 2.363 2.820 fft_wrap_pw1pw2_140 451 13.1 0.173 0.196 2.714 2.802 fft3d_ps 1111 14.6 0.781 0.892 2.717 2.773 potential_pw2rs 110 12.3 0.006 0.007 2.648 2.670 calculate_first_density_matrix 1 7.0 0.000 0.000 2.582 2.588 jit_kernel_multiply 13 15.9 2.525 2.544 2.525 2.544 mp_waitany 14300 13.8 1.821 2.478 1.821 2.478 mp_alltoall_d11v 2046 13.8 2.005 2.379 2.005 2.379 grid_collocate_task_list 110 9.6 2.086 2.274 2.086 2.274 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.937 1.967 make_images_data 4110 15.4 0.042 0.045 1.762 1.901 mp_sum_d 3881 11.9 1.378 1.874 1.378 1.874 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.540 1.832 cp_fm_cholesky_invert 11 10.9 1.817 1.822 1.817 1.822 acc_transpose_blocks_kernels 49320 16.4 0.429 0.453 1.320 1.708 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.639 1.663 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.464000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.272727, yerr=2.956992 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 589.660160E+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 1802671. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.048 69.451 69.453 qs_mol_dyn_low 1 2.0 0.004 0.005 68.977 69.142 qs_forces 11 3.9 0.002 0.006 68.906 68.908 qs_energies 11 4.9 0.002 0.004 65.564 65.569 scf_env_do_scf 11 5.9 0.001 0.002 56.566 56.570 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.038 49.039 dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.002 38.174 velocity_verlet 10 3.0 0.001 0.001 36.152 36.153 qs_scf_new_mos 99 7.5 0.001 0.001 32.584 32.710 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.584 32.709 multiply_cannon 2055 13.4 0.220 0.241 31.502 32.638 multiply_cannon_loop 2055 14.4 0.925 0.957 30.267 31.080 ot_scf_mini 99 9.5 0.003 0.004 30.929 31.035 ot_mini 99 10.5 0.001 0.001 18.136 18.256 multiply_cannon_multrec 24660 15.4 7.644 9.378 13.814 15.535 rebuild_ks_matrix 110 8.3 0.000 0.000 13.931 14.024 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.931 14.023 qs_ot_get_derivative 99 11.5 0.001 0.002 12.285 12.392 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.273 12.353 mp_waitall_1 176588 16.5 7.626 10.308 7.626 10.308 multiply_cannon_sync_h2d 24660 15.4 7.092 8.104 7.092 8.104 multiply_cannon_metrocomm3 24660 15.4 0.071 0.073 5.204 7.968 init_scf_loop 11 6.9 0.000 0.002 7.493 7.493 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.566 7.205 apply_single 110 13.6 0.000 0.001 6.566 7.205 sum_up_and_integrate 110 10.3 0.051 0.058 6.676 6.689 integrate_v_rspace 110 11.3 0.002 0.003 6.625 6.637 init_scf_run 11 5.9 0.000 0.001 6.565 6.565 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.564 6.565 dbcsr_mm_accdrv_process 52282 16.1 4.677 5.619 6.010 6.341 qs_ot_get_p 110 10.4 0.001 0.001 6.182 6.314 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.217 6.225 calculate_rho_elec 110 8.6 0.040 0.047 6.216 6.224 ot_diis_step 99 11.5 0.010 0.010 5.805 5.805 prepare_preconditioner 11 7.9 0.000 0.000 5.412 5.432 make_preconditioner 11 8.9 0.000 0.002 5.412 5.432 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.646 5.360 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.003 5.166 make_m2s 4110 13.4 0.057 0.060 4.115 4.552 make_images 4110 14.4 0.398 0.445 4.007 4.439 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.342 4.362 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.918 3.919 pw_transfer 1331 11.6 0.066 0.074 3.775 3.918 density_rs2pw 110 9.6 0.004 0.005 3.338 3.849 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.668 3.812 rs_pw_transfer 902 11.9 0.012 0.013 3.004 3.536 wfi_extrapolate 11 7.9 0.001 0.001 3.506 3.507 calculate_dm_sparse 110 9.5 0.001 0.001 3.457 3.486 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.370 3.372 cp_fm_redistribute_end 48 14.0 2.518 3.343 2.521 3.343 grid_integrate_task_list 110 12.3 3.149 3.312 3.149 3.312 cp_fm_diag_elpa_base 48 14.0 0.788 3.195 0.819 3.285 fft_wrap_pw1pw2_140 451 13.1 0.204 0.220 3.136 3.284 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.223 3.224 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.140 3.203 fft3d_ps 1111 14.6 1.108 1.329 3.015 3.147 calculate_first_density_matrix 1 7.0 0.000 0.000 2.969 2.972 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.898 2.929 make_images_data 4110 15.4 0.046 0.050 2.315 2.746 hybrid_alltoall_any 4261 16.3 0.102 0.438 1.978 2.641 cp_fm_cholesky_invert 11 10.9 2.523 2.530 2.523 2.530 grid_collocate_task_list 110 9.6 2.051 2.488 2.051 2.488 potential_pw2rs 110 12.3 0.008 0.009 2.471 2.482 mp_sum_l 6514 12.8 1.762 2.351 1.762 2.351 acc_transpose_blocks 24660 15.4 0.112 0.115 2.035 2.052 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.033 2.045 mp_alltoall_d11v 2046 13.8 1.707 1.965 1.707 1.965 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.947 1.964 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.919 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.824 1.834 mp_waitany 10164 13.8 1.258 1.797 1.258 1.797 jit_kernel_multiply 9 16.3 0.981 1.671 0.981 1.671 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.767 1.564 mp_allgather_i34 2055 14.4 0.564 1.543 0.564 1.543 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.218 0.993 1.531 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.476 acc_transpose_blocks_kernels 24660 16.4 0.309 0.316 1.416 1.430 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.453000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.272727, yerr=7.932567 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 659.144704E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.111 61.026 61.052 qs_mol_dyn_low 1 2.0 0.003 0.003 60.642 60.653 qs_forces 11 3.9 0.002 0.006 60.572 60.573 qs_energies 11 4.9 0.002 0.005 57.354 57.357 scf_env_do_scf 11 5.9 0.001 0.002 48.960 48.960 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.259 40.260 velocity_verlet 10 3.0 0.001 0.001 32.955 32.956 dbcsr_multiply_generic 2055 12.4 0.107 0.111 28.919 29.203 qs_scf_new_mos 99 7.5 0.001 0.001 24.876 24.985 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.875 24.984 multiply_cannon 2055 13.4 0.211 0.221 22.601 23.891 ot_scf_mini 99 9.5 0.002 0.003 23.656 23.784 multiply_cannon_loop 2055 14.4 0.612 0.628 21.397 22.578 ot_mini 99 10.5 0.001 0.001 13.560 13.692 rebuild_ks_matrix 110 8.3 0.000 0.000 12.646 12.787 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 12.646 12.787 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.162 11.290 multiply_cannon_multrec 16440 15.4 3.785 4.892 9.545 10.605 mp_waitall_1 139946 16.5 7.224 10.503 7.224 10.503 qs_ot_get_derivative 99 11.5 0.001 0.001 9.044 9.174 init_scf_loop 11 6.9 0.002 0.014 8.666 8.667 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.502 7.598 prepare_preconditioner 11 7.9 0.000 0.001 6.817 6.838 make_preconditioner 11 8.9 0.000 0.002 6.817 6.838 sum_up_and_integrate 110 10.3 0.059 0.060 6.665 6.683 integrate_v_rspace 110 11.3 0.003 0.003 6.605 6.625 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.141 6.499 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.126 6.133 calculate_rho_elec 110 8.6 0.058 0.059 6.125 6.133 init_scf_run 11 5.9 0.000 0.001 5.962 5.962 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.962 5.962 dbcsr_mm_accdrv_process 34862 16.1 4.657 5.230 5.614 5.803 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.032 5.517 apply_single 110 13.6 0.000 0.000 5.032 5.517 qs_ot_get_p 110 10.4 0.001 0.001 5.267 5.422 make_m2s 4110 13.4 0.050 0.051 4.211 4.582 ot_diis_step 99 11.5 0.011 0.011 4.486 4.486 density_rs2pw 110 9.6 0.004 0.005 3.228 4.472 make_images 4110 14.4 0.393 0.511 4.097 4.469 multiply_cannon_sync_h2d 16440 15.4 3.656 4.238 3.656 4.238 rs_pw_transfer 902 11.9 0.010 0.011 2.766 3.968 pw_transfer 1331 11.6 0.066 0.074 3.821 3.835 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.713 3.731 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.090 3.725 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.657 3.661 grid_integrate_task_list 110 12.3 3.179 3.393 3.179 3.393 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.321 3.322 fft_wrap_pw1pw2_140 451 13.1 0.212 0.218 3.194 3.214 calculate_dm_sparse 110 9.5 0.001 0.001 3.005 3.035 fft3d_ps 1111 14.6 1.086 1.095 3.012 3.026 wfi_extrapolate 11 7.9 0.001 0.001 2.993 2.993 make_images_data 4110 15.4 0.043 0.047 2.492 2.960 calculate_first_density_matrix 1 7.0 0.000 0.002 2.881 2.883 hybrid_alltoall_any 4261 16.3 0.105 0.375 2.211 2.833 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.791 2.792 cp_fm_redistribute_end 48 14.0 1.744 2.767 1.745 2.768 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.764 2.765 cp_fm_diag_elpa_base 48 14.0 0.961 2.616 1.018 2.723 cp_fm_cholesky_invert 11 10.9 2.674 2.680 2.674 2.680 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.912 2.509 mp_waitany 17072 13.8 1.212 2.490 1.212 2.490 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.425 2.474 grid_collocate_task_list 110 9.6 2.082 2.473 2.082 2.473 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.328 2.397 mp_irecv_dv 48980 15.7 0.843 2.388 0.843 2.388 potential_pw2rs 110 12.3 0.011 0.011 2.369 2.384 mp_sum_l 6514 12.8 1.561 2.242 1.561 2.242 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.179 0.919 2.121 mp_alltoall_d11v 2046 13.8 1.816 2.119 1.816 2.119 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.985 1.986 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.968 1.981 dbcsr_complete_redistribute 325 12.2 0.325 0.351 1.451 1.900 cp_fm_upper_to_full 70 13.6 1.372 1.818 1.372 1.818 acc_transpose_blocks 16440 15.4 0.072 0.074 1.702 1.717 mp_allgather_i34 2055 14.4 0.530 1.712 0.530 1.712 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.702 cp_fm_cholesky_decompose 22 10.9 1.607 1.628 1.607 1.628 jit_kernel_multiply 8 16.6 0.568 1.466 0.568 1.466 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.358 1.455 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.972 1.407 acc_transpose_blocks_kernels 16440 16.4 0.207 0.210 1.279 1.288 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.257 1.265 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.052000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.454545, yerr=8.669315 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 726.994944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.109 65.339 65.341 qs_mol_dyn_low 1 2.0 0.004 0.012 64.936 64.968 qs_forces 11 3.9 0.003 0.008 64.835 64.838 qs_energies 11 4.9 0.006 0.025 61.368 61.374 scf_env_do_scf 11 5.9 0.002 0.007 53.039 53.042 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.432 41.434 velocity_verlet 10 3.0 0.001 0.001 37.013 37.016 dbcsr_multiply_generic 2055 12.4 0.115 0.116 29.319 29.521 qs_scf_new_mos 99 7.5 0.001 0.001 26.170 26.262 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.170 26.262 ot_scf_mini 99 9.5 0.003 0.005 24.549 24.637 multiply_cannon 2055 13.4 0.242 0.262 22.406 23.605 multiply_cannon_loop 2055 14.4 0.881 0.906 20.984 21.573 ot_mini 99 10.5 0.001 0.001 13.980 14.084 multiply_cannon_multrec 24660 15.4 4.263 6.885 12.724 14.008 rebuild_ks_matrix 110 8.3 0.000 0.000 12.391 12.491 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 12.391 12.491 init_scf_loop 11 6.9 0.001 0.005 11.565 11.566 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.925 11.014 qs_ot_get_derivative 99 11.5 0.001 0.002 9.824 9.913 prepare_preconditioner 11 7.9 0.000 0.000 9.754 9.771 make_preconditioner 11 8.9 0.000 0.001 9.754 9.771 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.990 9.438 dbcsr_mm_accdrv_process 52304 16.0 6.752 8.055 8.317 9.245 sum_up_and_integrate 110 10.3 0.067 0.071 6.633 6.647 integrate_v_rspace 110 11.3 0.003 0.003 6.566 6.579 mp_waitall_1 121746 16.5 4.242 6.263 4.242 6.263 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.195 6.203 calculate_rho_elec 110 8.6 0.077 0.081 6.194 6.202 qs_ot_get_p 110 10.4 0.001 0.001 5.617 5.758 make_m2s 4110 13.4 0.059 0.062 5.342 5.686 make_images 4110 14.4 0.577 0.703 5.201 5.543 init_scf_run 11 5.9 0.000 0.001 5.538 5.539 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.538 5.539 cp_fm_upper_to_full 70 13.8 3.252 4.628 3.252 4.628 ot_diis_step 99 11.5 0.012 0.017 4.120 4.121 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 4.034 4.107 apply_single 110 13.6 0.000 0.000 4.034 4.107 pw_transfer 1331 11.6 0.065 0.074 3.947 3.974 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.842 3.872 qs_ot_p2m_diag 48 11.0 0.054 0.064 3.804 3.817 dbcsr_complete_redistribute 325 12.2 0.415 0.456 2.643 3.778 density_rs2pw 110 9.6 0.004 0.005 3.114 3.623 grid_integrate_task_list 110 12.3 3.256 3.453 3.256 3.453 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.435 3.434 multiply_cannon_sync_h2d 24660 15.4 3.171 3.390 3.171 3.390 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.331 3.331 fft_wrap_pw1pw2_140 451 13.1 0.203 0.214 3.296 3.330 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.259 3.300 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.115 3.239 fft3d_ps 1111 14.6 1.093 1.131 3.131 3.154 hybrid_alltoall_any 4261 16.3 0.120 0.458 2.309 3.042 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.980 3.038 make_images_data 4110 15.4 0.046 0.050 2.704 3.032 wfi_extrapolate 11 7.9 0.001 0.002 2.989 2.990 calculate_dm_sparse 110 9.5 0.001 0.001 2.937 2.970 rs_pw_transfer 902 11.9 0.010 0.011 2.424 2.952 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.755 2.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.807 2.810 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.799 2.801 mp_alltoall_i22 605 13.7 1.634 2.786 1.634 2.786 cp_fm_redistribute_end 48 14.0 1.399 2.771 1.400 2.771 cp_fm_diag_elpa_base 48 14.0 1.291 2.636 1.368 2.743 cp_fm_cholesky_invert 11 10.9 2.655 2.663 2.655 2.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.455 2.491 calculate_first_density_matrix 1 7.0 0.001 0.003 2.454 2.458 grid_collocate_task_list 110 9.6 2.183 2.416 2.183 2.416 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.279 2.282 potential_pw2rs 110 12.3 0.012 0.013 2.265 2.273 jit_kernel_multiply 11 15.7 1.232 2.055 1.232 2.055 mp_alltoall_d11v 2046 13.8 1.796 1.963 1.796 1.963 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.700 1.732 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.712 1.725 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.600 1.706 cp_fm_cholesky_decompose 22 10.9 1.623 1.677 1.623 1.677 mp_allgather_i34 2055 14.4 0.526 1.589 0.526 1.589 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.565 mp_waitany 13376 13.8 1.061 1.562 1.061 1.562 mp_sum_l 6514 12.8 0.960 1.554 0.960 1.554 acc_transpose_blocks 24660 15.4 0.105 0.109 1.504 1.528 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.836 1.525 mp_irecv_dv 62702 16.1 0.737 1.450 0.737 1.450 rs_pw_transfer_RS2PW_140 121 11.5 0.167 0.175 0.818 1.347 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.226 1.339 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.341000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.727273, yerr=7.840349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 831.410176E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 55.407 55.409 qs_mol_dyn_low 1 2.0 0.003 0.003 55.185 55.193 qs_forces 11 3.9 0.002 0.002 55.111 55.116 qs_energies 11 4.9 0.001 0.001 51.402 51.410 scf_env_do_scf 11 5.9 0.000 0.001 43.143 43.144 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.456 35.457 velocity_verlet 10 3.0 0.001 0.001 31.199 31.203 dbcsr_multiply_generic 2055 12.4 0.104 0.106 22.666 22.860 qs_scf_new_mos 99 7.5 0.001 0.001 20.163 20.215 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.163 20.215 ot_scf_mini 99 9.5 0.002 0.002 18.928 18.958 multiply_cannon 2055 13.4 0.247 0.264 17.196 18.675 multiply_cannon_loop 2055 14.4 0.319 0.331 15.854 16.183 rebuild_ks_matrix 110 8.3 0.000 0.000 12.087 12.115 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.087 12.115 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.738 10.763 ot_mini 99 10.5 0.001 0.001 10.231 10.255 multiply_cannon_multrec 8220 15.4 3.209 4.534 7.416 8.306 mp_waitall_1 103326 16.6 6.000 7.646 6.000 7.646 init_scf_loop 11 6.9 0.000 0.000 7.639 7.640 sum_up_and_integrate 110 10.3 0.079 0.081 6.578 6.589 qs_ot_get_derivative 99 11.5 0.001 0.001 6.488 6.516 integrate_v_rspace 110 11.3 0.003 0.003 6.499 6.511 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.407 6.420 calculate_rho_elec 110 8.6 0.115 0.116 6.406 6.419 prepare_preconditioner 11 7.9 0.000 0.000 5.950 5.954 make_preconditioner 11 8.9 0.000 0.000 5.950 5.954 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.541 5.613 init_scf_run 11 5.9 0.000 0.001 5.113 5.113 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.112 5.113 dbcsr_mm_accdrv_process 17442 15.9 2.843 3.611 4.078 4.981 qs_ot_get_p 110 10.4 0.001 0.001 4.749 4.771 make_m2s 4110 13.4 0.038 0.040 4.218 4.494 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.000 4.455 make_images 4110 14.4 0.639 0.696 4.089 4.364 pw_transfer 1331 11.6 0.066 0.072 4.162 4.174 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.055 4.071 ot_diis_step 99 11.5 0.012 0.012 3.721 3.722 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.645 3.677 apply_single 110 13.6 0.000 0.000 3.645 3.677 grid_integrate_task_list 110 12.3 3.354 3.538 3.354 3.538 fft_wrap_pw1pw2_140 451 13.1 0.215 0.217 3.513 3.536 density_rs2pw 110 9.6 0.004 0.004 3.141 3.511 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.444 3.447 fft3d_ps 1111 14.6 1.143 1.153 3.299 3.310 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.144 3.144 multiply_cannon_sync_h2d 8220 15.4 2.918 3.007 2.918 3.007 make_images_data 4110 15.4 0.038 0.043 2.442 2.884 cp_fm_cholesky_invert 11 10.9 2.860 2.863 2.860 2.863 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.324 2.794 wfi_extrapolate 11 7.9 0.001 0.001 2.781 2.781 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.699 2.704 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.640 2.640 cp_fm_redistribute_end 48 14.0 0.672 2.616 0.676 2.617 cp_fm_diag_elpa_base 48 14.0 1.762 2.431 1.934 2.587 rs_pw_transfer 902 11.9 0.010 0.011 2.178 2.581 grid_collocate_task_list 110 9.6 2.277 2.537 2.277 2.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.535 2.536 calculate_dm_sparse 110 9.5 0.001 0.001 2.448 2.501 calculate_first_density_matrix 1 7.0 0.000 0.000 2.236 2.237 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.188 2.200 potential_pw2rs 110 12.3 0.015 0.015 2.121 2.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.775 1.993 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.861 1.883 mp_alltoall_d11v 2046 13.8 1.610 1.877 1.610 1.877 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.749 1.763 mp_allgather_i34 2055 14.4 0.529 1.689 0.529 1.689 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.684 1.688 cp_fm_cholesky_decompose 22 10.9 1.668 1.684 1.668 1.684 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.531 1.654 dbcsr_complete_redistribute 325 12.2 0.562 0.584 1.434 1.518 mp_waitany 9240 13.8 1.058 1.497 1.058 1.497 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.416 1.428 qs_create_task_list 11 7.9 0.011 0.012 1.232 1.336 generate_qs_task_list 11 8.9 0.379 0.446 1.220 1.325 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.166 0.797 1.202 jit_kernel_multiply 7 15.8 0.923 1.183 0.923 1.183 rs_gather_matrices 110 12.3 0.325 0.368 0.935 1.160 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.111 1.128 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.409000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=786.454545, yerr=10.748054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 1.358258E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 88.415 88.416 qs_mol_dyn_low 1 2.0 0.003 0.009 88.051 88.060 qs_forces 11 3.9 0.002 0.002 87.981 87.983 qs_energies 11 4.9 0.001 0.001 83.749 83.752 scf_env_do_scf 11 5.9 0.001 0.001 73.703 73.704 velocity_verlet 10 3.0 0.001 0.001 56.463 56.469 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.931 44.933 init_scf_loop 11 6.9 0.000 0.000 28.695 28.698 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.386 28.473 prepare_preconditioner 11 7.9 0.000 0.000 26.660 26.668 make_preconditioner 11 8.9 0.000 0.000 26.660 26.668 qs_scf_new_mos 99 7.5 0.001 0.001 26.407 26.501 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.406 26.501 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.799 26.136 ot_scf_mini 99 9.5 0.002 0.002 24.655 24.730 multiply_cannon 2055 13.4 0.343 0.370 21.360 22.019 multiply_cannon_loop 2055 14.4 0.339 0.344 19.553 19.922 cp_fm_upper_to_full 70 14.2 12.773 18.353 12.773 18.353 rebuild_ks_matrix 110 8.3 0.000 0.000 14.260 14.328 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.259 14.327 ot_mini 99 10.5 0.001 0.001 13.531 13.607 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.915 12.976 dbcsr_complete_redistribute 325 12.2 1.018 1.050 7.462 10.730 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.412 9.675 multiply_cannon_multrec 8220 15.4 4.344 4.542 9.560 9.672 qs_ot_get_derivative 99 11.5 0.001 0.001 9.017 9.093 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.845 9.085 mp_alltoall_i22 605 13.7 5.491 8.753 5.491 8.753 mp_waitall_1 84994 16.7 7.338 8.198 7.338 8.198 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.874 7.910 calculate_rho_elec 110 8.6 0.227 0.227 7.873 7.910 sum_up_and_integrate 110 10.3 0.150 0.151 7.446 7.459 integrate_v_rspace 110 11.3 0.004 0.004 7.295 7.307 qs_ot_get_p 110 10.4 0.001 0.001 5.981 6.070 init_scf_run 11 5.9 0.000 0.001 5.769 5.769 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.769 5.769 make_m2s 4110 13.4 0.043 0.043 5.210 5.706 make_images 4110 14.4 0.881 0.932 5.022 5.519 cp_fm_cholesky_invert 11 10.9 5.479 5.484 5.479 5.484 pw_transfer 1331 11.6 0.075 0.075 5.367 5.372 dbcsr_mm_accdrv_process 11614 15.7 3.255 3.635 5.075 5.358 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.251 5.256 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.635 5.105 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.590 5.075 apply_single 110 13.6 0.000 0.000 4.590 5.075 fft_wrap_pw1pw2_140 451 13.1 0.221 0.223 4.541 4.550 ot_diis_step 99 11.5 0.015 0.016 4.492 4.492 fft3d_ps 1111 14.6 1.295 1.306 4.442 4.446 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.370 4.377 multiply_cannon_sync_h2d 8220 15.4 3.950 3.954 3.950 3.954 density_rs2pw 110 9.6 0.004 0.004 3.906 3.953 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.927 3.929 grid_integrate_task_list 110 12.3 3.670 3.712 3.670 3.712 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.673 3.674 hybrid_alltoall_any 4261 16.3 0.257 0.553 2.830 3.498 make_images_data 4110 15.4 0.042 0.044 2.792 3.412 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.893 3.337 wfi_extrapolate 11 7.9 0.001 0.001 3.314 3.314 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.301 3.301 cp_fm_diag_elpa_base 48 14.0 2.768 2.965 3.298 3.299 calculate_dm_sparse 110 9.5 0.001 0.001 3.177 3.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.875 2.878 grid_collocate_task_list 110 9.6 2.639 2.683 2.639 2.683 potential_pw2rs 110 12.3 0.021 0.021 2.556 2.559 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.421 2.457 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.376 2.396 rs_pw_transfer 902 11.9 0.011 0.011 2.330 2.367 calculate_first_density_matrix 1 7.0 0.000 0.000 2.331 2.333 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.201 2.266 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.094 2.210 cp_fm_cholesky_decompose 22 10.9 2.014 2.038 2.014 2.038 mp_alltoall_d11v 2046 13.8 1.959 2.021 1.959 2.021 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.950 1.957 qs_create_task_list 11 7.9 0.000 0.000 1.895 1.943 generate_qs_task_list 11 8.9 0.736 0.789 1.895 1.943 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.800 1.842 jit_kernel_multiply 10 15.3 1.617 1.810 1.617 1.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.416000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1213.454545, yerr=64.591533 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.071296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56513. MP_Allreduce 11298 784. MP_Sync 170 MP_Alltoall 2226 2520935. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 203.894 203.896 qs_mol_dyn_low 1 2.0 0.003 0.004 203.530 203.544 qs_forces 11 3.9 0.003 0.003 203.446 203.447 qs_energies 11 4.9 0.001 0.002 197.866 197.880 scf_env_do_scf 11 5.9 0.001 0.001 181.302 181.306 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 160.970 160.971 dbcsr_multiply_generic 2507 12.6 0.178 0.181 124.009 124.586 velocity_verlet 10 3.0 0.001 0.001 122.423 122.424 qs_scf_new_mos 117 7.6 0.001 0.001 120.673 120.956 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.672 120.956 ot_scf_mini 117 9.6 0.003 0.003 114.103 114.336 multiply_cannon 2507 13.6 0.245 0.258 100.762 102.990 multiply_cannon_loop 2507 14.6 2.110 2.183 98.583 100.750 ot_mini 117 10.6 0.001 0.001 65.577 65.855 multiply_cannon_multrec 60168 15.6 33.182 34.806 41.525 43.353 qs_ot_get_derivative 117 11.6 0.001 0.002 40.832 41.111 rebuild_ks_matrix 128 8.3 0.001 0.001 33.882 34.125 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.881 34.124 mp_waitall_1 267128 16.5 28.184 31.331 28.184 31.331 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.453 30.687 multiply_cannon_sync_h2d 60168 15.6 27.261 28.778 27.261 28.778 qs_ot_get_p 128 10.4 0.001 0.001 26.722 26.958 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.250 24.745 apply_single 128 13.6 0.001 0.001 24.249 24.745 ot_diis_step 117 11.6 0.008 0.008 24.364 24.365 init_scf_loop 11 6.9 0.000 0.001 20.257 20.258 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.093 20.183 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.097 19.278 multiply_cannon_metrocomm3 60168 15.6 0.116 0.121 15.825 18.198 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.488 17.489 prepare_preconditioner 11 7.9 0.000 0.000 15.632 15.673 make_preconditioner 11 8.9 0.000 0.000 15.632 15.673 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.875 15.075 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.690 14.695 cp_fm_redistribute_end 83 14.4 11.617 14.622 11.628 14.624 cp_fm_diag_elpa_base 83 14.4 2.955 14.265 2.986 14.374 sum_up_and_integrate 128 10.3 0.089 0.107 14.349 14.369 integrate_v_rspace 128 11.3 0.003 0.004 14.260 14.283 make_m2s 5014 13.6 0.104 0.111 13.739 14.043 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.842 14.011 calculate_rho_elec 128 8.7 0.046 0.065 13.841 14.010 make_images 5014 14.6 0.398 0.417 13.559 13.873 init_scf_run 11 5.9 0.000 0.001 12.410 12.411 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.410 12.411 density_rs2pw 128 9.7 0.007 0.007 7.225 10.501 mp_sum_l 7870 13.0 8.240 9.542 8.240 9.542 wfi_extrapolate 11 7.9 0.001 0.001 9.102 9.102 rs_pw_transfer 1046 11.9 0.016 0.018 5.734 9.016 cp_fm_cholesky_invert 11 10.9 8.868 8.876 8.868 8.876 calculate_dm_sparse 128 9.5 0.001 0.001 8.371 8.506 dbcsr_mm_accdrv_process 124484 16.2 3.289 3.455 7.905 8.431 pw_transfer 1547 11.6 0.076 0.096 8.079 8.338 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.874 8.135 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.843 7.983 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.778 7.861 make_images_data 5014 15.6 0.065 0.071 6.737 7.621 grid_integrate_task_list 128 12.3 7.054 7.529 7.054 7.529 multiply_cannon_metrocomm1 60168 15.6 0.086 0.093 5.879 7.278 hybrid_alltoall_any 5200 16.5 0.291 2.258 5.925 7.182 fft_wrap_pw1pw2_140 523 13.2 0.447 0.513 6.862 7.171 fft3d_ps 1291 14.7 2.102 2.879 6.660 6.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.753 6.760 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.907 6.080 mp_waitany 16020 13.9 2.688 5.941 2.688 5.941 mp_alltoall_d11v 2415 14.1 4.178 5.777 4.178 5.777 grid_collocate_task_list 128 9.7 4.573 5.770 4.573 5.770 rs_pw_transfer_RS2PW_140 139 11.5 0.277 0.293 2.109 5.412 potential_pw2rs 128 12.3 0.009 0.011 4.725 4.747 cp_fm_cholesky_decompose 22 10.9 4.606 4.619 4.606 4.619 mp_sum_d 4471 12.2 3.508 4.163 3.508 4.163 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.896000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.363636, yerr=7.138535 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 826.212352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57200. MP_Allreduce 11252 947. MP_Sync 168 MP_Alltoall 1955 5620331. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.051 188.972 188.972 qs_mol_dyn_low 1 2.0 0.003 0.003 188.552 188.565 qs_forces 11 3.9 0.002 0.003 188.467 188.468 qs_energies 11 4.9 0.001 0.002 181.638 181.651 scf_env_do_scf 11 5.9 0.001 0.001 165.382 165.392 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 132.567 132.569 velocity_verlet 10 3.0 0.001 0.001 118.589 118.590 dbcsr_multiply_generic 2485 12.5 0.184 0.189 96.460 97.652 qs_scf_new_mos 116 7.6 0.001 0.001 92.647 93.161 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.647 93.160 ot_scf_mini 116 9.6 0.004 0.004 87.887 88.470 multiply_cannon 2485 13.5 0.473 0.526 76.726 81.576 multiply_cannon_loop 2485 14.5 1.242 1.283 73.548 76.072 ot_mini 116 10.6 0.001 0.001 49.309 49.809 mp_waitall_1 212858 16.6 24.418 38.107 24.418 38.107 multiply_cannon_multrec 29820 15.5 21.789 26.264 31.341 36.332 rebuild_ks_matrix 127 8.3 0.001 0.001 33.258 33.794 qs_ks_build_kohn_sham_matrix 127 9.3 0.020 0.038 33.257 33.793 init_scf_loop 11 6.9 0.000 0.000 32.726 32.727 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.909 30.405 prepare_preconditioner 11 7.9 0.000 0.000 28.246 28.322 make_preconditioner 11 8.9 0.000 0.000 28.246 28.322 qs_ot_get_derivative 116 11.6 0.001 0.002 27.370 27.947 multiply_cannon_metrocomm3 29820 15.5 0.096 0.101 15.718 27.941 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.944 27.453 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.999 23.075 apply_single 127 13.6 0.001 0.001 21.999 23.074 ot_diis_step 116 11.6 0.014 0.015 21.768 21.770 qs_ot_get_p 127 10.4 0.001 0.001 20.519 21.228 multiply_cannon_sync_h2d 29820 15.5 19.087 21.204 19.087 21.204 cp_fm_cholesky_invert 11 10.9 16.440 16.452 16.440 16.452 qs_ot_p2m_diag 82 11.4 0.185 0.213 15.811 15.843 make_m2s 4970 13.5 0.088 0.094 14.112 15.635 make_images 4970 14.5 1.145 1.324 13.904 15.420 sum_up_and_integrate 127 10.3 0.113 0.131 14.710 14.745 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.691 14.692 integrate_v_rspace 127 11.3 0.003 0.004 14.597 14.636 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.076 14.109 calculate_rho_elec 127 8.7 0.087 0.105 14.075 14.109 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.645 11.657 cp_fm_redistribute_end 82 14.4 6.802 11.589 6.811 11.590 init_scf_run 11 5.9 0.000 0.001 11.482 11.483 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.482 11.483 cp_fm_diag_elpa_base 82 14.4 4.545 11.086 4.757 11.444 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.701 11.077 multiply_cannon_metrocomm4 27335 15.5 0.095 0.109 3.709 10.724 make_images_data 4970 15.5 0.063 0.071 8.639 10.392 mp_irecv_dv 68888 16.3 3.516 10.342 3.516 10.342 density_rs2pw 127 9.7 0.006 0.007 7.474 9.831 hybrid_alltoall_any 5155 16.4 0.338 1.478 7.430 9.706 dbcsr_mm_accdrv_process 61726 16.2 4.397 5.246 9.019 9.619 pw_transfer 1535 11.6 0.086 0.108 9.017 9.090 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.792 8.871 wfi_extrapolate 11 7.9 0.001 0.001 8.407 8.407 rs_pw_transfer 1038 11.9 0.014 0.016 5.620 7.991 fft_wrap_pw1pw2_140 519 13.2 0.469 0.527 7.767 7.871 grid_integrate_task_list 127 12.3 7.119 7.485 7.119 7.485 fft3d_ps 1281 14.7 2.725 2.896 7.166 7.227 cp_fm_cholesky_decompose 22 10.9 6.856 6.958 6.856 6.958 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.152 6.914 calculate_dm_sparse 127 9.5 0.001 0.001 6.435 6.589 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.102 6.111 grid_collocate_task_list 127 9.7 4.663 5.812 4.663 5.812 mp_sum_l 7804 13.0 3.854 5.763 3.854 5.763 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.259 5.412 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.282 5.343 potential_pw2rs 127 12.3 0.015 0.018 5.066 5.091 mp_alltoall_d11v 2401 14.1 4.068 5.015 4.068 5.015 mp_allgather_i34 2485 14.5 1.763 4.961 1.763 4.961 mp_waitany 11660 13.9 2.454 4.817 2.454 4.817 rs_pw_transfer_RS2PW_140 138 11.5 0.348 0.376 2.055 4.404 mp_sum_d 4444 12.1 2.700 4.104 2.700 4.104 dbcsr_complete_redistribute 393 12.7 0.768 0.879 3.176 3.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.753 3.797 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.972000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=787.818182, yerr=0.574960 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+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 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 979.513344E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56898. MP_Allreduce 11306 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.036 178.655 178.657 qs_mol_dyn_low 1 2.0 0.003 0.006 178.257 178.272 qs_forces 11 3.9 0.002 0.002 177.907 177.914 qs_energies 11 4.9 0.013 0.016 171.230 171.241 scf_env_do_scf 11 5.9 0.001 0.001 155.514 155.515 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.431 120.431 velocity_verlet 10 3.0 0.001 0.001 114.762 114.772 dbcsr_multiply_generic 2527 12.6 0.182 0.188 82.507 83.518 qs_scf_new_mos 118 7.6 0.001 0.001 81.396 81.741 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.395 81.740 ot_scf_mini 118 9.6 0.003 0.004 77.214 77.606 multiply_cannon 2527 13.6 0.503 0.527 62.323 67.186 multiply_cannon_loop 2527 14.6 0.861 0.892 59.160 61.539 ot_mini 118 10.6 0.001 0.001 42.887 43.284 mp_waitall_1 171878 16.6 25.762 35.099 25.762 35.099 init_scf_loop 11 6.9 0.000 0.000 34.984 34.985 rebuild_ks_matrix 129 8.3 0.001 0.001 31.466 31.926 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 31.465 31.925 prepare_preconditioner 11 7.9 0.000 0.000 30.792 30.837 make_preconditioner 11 8.9 0.000 0.000 30.792 30.837 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.429 29.813 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.381 28.802 multiply_cannon_multrec 20216 15.6 13.438 16.351 22.148 25.035 multiply_cannon_metrocomm3 20216 15.6 0.060 0.065 15.707 24.573 qs_ot_get_derivative 118 11.6 0.002 0.002 22.754 23.134 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.189 21.246 apply_single 129 13.6 0.001 0.001 20.189 21.246 ot_diis_step 118 11.6 0.018 0.018 20.029 20.029 qs_ot_get_p 129 10.4 0.001 0.001 19.427 19.883 make_m2s 5054 13.6 0.080 0.087 15.229 16.197 multiply_cannon_sync_h2d 20216 15.6 14.353 16.162 14.353 16.162 make_images 5054 14.6 1.195 1.283 14.995 15.956 qs_ot_p2m_diag 83 11.4 0.266 0.272 15.191 15.199 sum_up_and_integrate 129 10.3 0.133 0.143 14.897 14.924 integrate_v_rspace 129 11.3 0.004 0.004 14.764 14.790 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.586 14.618 calculate_rho_elec 129 8.7 0.133 0.148 14.585 14.617 cp_fm_cholesky_invert 11 10.9 14.347 14.355 14.347 14.355 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.187 14.188 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.054 11.054 cp_fm_redistribute_end 83 14.4 4.181 10.995 4.195 10.997 cp_fm_diag_elpa_base 83 14.4 6.376 10.407 6.782 10.872 make_images_data 5054 15.6 0.061 0.069 9.487 10.794 init_scf_run 11 5.9 0.000 0.001 10.660 10.660 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.660 10.660 hybrid_alltoall_any 5240 16.5 0.438 2.010 8.194 10.021 multiply_cannon_metrocomm4 17689 15.6 0.061 0.072 3.535 9.606 density_rs2pw 129 9.7 0.006 0.007 7.411 9.533 pw_transfer 1559 11.6 0.087 0.110 9.297 9.417 mp_irecv_dv 50625 16.2 3.413 9.357 3.413 9.357 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.070 9.198 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.872 9.151 dbcsr_mm_accdrv_process 41830 16.2 4.456 5.238 8.165 8.280 fft_wrap_pw1pw2_140 527 13.2 0.483 0.535 8.034 8.172 grid_integrate_task_list 129 12.3 7.377 7.824 7.377 7.824 wfi_extrapolate 11 7.9 0.001 0.001 7.487 7.487 cp_fm_upper_to_full 105 14.5 5.695 7.414 5.695 7.414 fft3d_ps 1301 14.7 2.685 2.917 7.316 7.401 cp_fm_cholesky_decompose 22 10.9 7.342 7.395 7.342 7.395 rs_pw_transfer 1054 12.0 0.014 0.015 5.209 7.343 dbcsr_complete_redistribute 395 12.7 1.221 1.333 4.727 6.463 calculate_dm_sparse 129 9.5 0.001 0.001 5.773 5.873 grid_collocate_task_list 129 9.7 4.938 5.840 4.938 5.840 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.699 5.704 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.551 5.285 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.632 5.255 mp_allgather_i34 2527 14.6 1.674 4.964 1.674 4.964 mp_alltoall_d11v 2423 14.1 4.368 4.955 4.368 4.955 potential_pw2rs 129 12.3 0.020 0.022 4.908 4.920 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.649 4.804 mp_waitany 11836 13.9 2.397 4.618 2.397 4.618 mp_sum_l 7930 13.1 3.128 4.485 3.128 4.485 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.079 4.106 rs_pw_transfer_RS2PW_140 140 11.5 0.331 0.351 1.938 4.071 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.344 4.066 mp_alltoall_i22 718 14.1 1.889 3.803 1.889 3.803 qs_energies_init_hamiltonians 11 5.9 0.015 0.025 3.789 3.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.600 3.643 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.657000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=914.818182, yerr=28.571499 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 1.176461E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56895. MP_Allreduce 11306 1065. MP_Sync 170 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_comm_split 83 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.098 189.812 189.814 qs_mol_dyn_low 1 2.0 0.003 0.003 189.337 189.349 qs_forces 11 3.9 0.003 0.006 189.033 189.040 qs_energies 11 4.9 0.018 0.027 181.831 181.841 scf_env_do_scf 11 5.9 0.001 0.002 164.650 164.657 velocity_verlet 10 3.0 0.001 0.001 126.028 126.040 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.313 118.315 dbcsr_multiply_generic 2527 12.6 0.190 0.196 80.137 80.760 qs_scf_new_mos 118 7.6 0.001 0.001 79.708 80.029 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.707 80.028 ot_scf_mini 118 9.6 0.003 0.005 75.030 75.349 multiply_cannon 2527 13.6 0.582 0.638 55.186 58.022 multiply_cannon_loop 2527 14.6 1.187 1.217 51.228 52.671 init_scf_loop 11 6.9 0.005 0.037 46.214 46.215 ot_mini 118 10.6 0.001 0.001 42.633 42.957 prepare_preconditioner 11 7.9 0.000 0.000 42.020 42.054 make_preconditioner 11 8.9 0.000 0.002 42.020 42.054 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.683 40.606 multiply_cannon_multrec 30324 15.6 14.355 19.495 26.323 30.924 rebuild_ks_matrix 129 8.3 0.001 0.001 30.469 30.682 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.469 30.682 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.506 27.690 mp_waitall_1 149060 16.7 17.447 27.623 17.447 27.623 qs_ot_get_derivative 118 11.6 0.001 0.002 22.756 23.072 make_m2s 5054 13.6 0.096 0.100 20.609 21.655 make_images 5054 14.6 1.993 2.285 20.301 21.351 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.265 19.857 apply_single 129 13.6 0.001 0.001 19.265 19.856 ot_diis_step 118 11.6 0.017 0.018 19.729 19.730 qs_ot_get_p 129 10.4 0.001 0.001 18.473 18.830 cp_fm_upper_to_full 105 14.7 10.934 16.120 10.934 16.120 cp_fm_cholesky_invert 11 10.9 16.097 16.106 16.097 16.106 multiply_cannon_metrocomm3 30324 15.6 0.047 0.050 6.424 15.355 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.232 15.264 calculate_rho_elec 129 8.7 0.176 0.192 15.231 15.263 sum_up_and_integrate 129 10.3 0.141 0.154 15.041 15.075 integrate_v_rspace 129 11.3 0.004 0.004 14.899 14.937 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.423 14.474 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.152 13.153 multiply_cannon_sync_h2d 30324 15.6 11.734 12.791 11.734 12.791 make_images_data 5054 15.6 0.064 0.069 11.159 12.729 dbcsr_complete_redistribute 395 12.7 1.542 1.666 8.919 12.618 dbcsr_mm_accdrv_process 62756 16.2 7.369 8.350 11.541 12.041 hybrid_alltoall_any 5240 16.5 0.530 2.226 10.009 12.014 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.549 11.234 init_scf_run 11 5.9 0.000 0.002 11.146 11.147 scf_env_initial_rho_setup 11 6.9 0.007 0.048 11.145 11.147 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.078 10.080 cp_fm_redistribute_end 83 14.4 1.742 10.009 1.755 10.015 cp_fm_diag_elpa_base 83 14.4 7.658 9.410 8.229 9.890 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.314 9.879 pw_transfer 1559 11.6 0.088 0.107 9.628 9.713 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.463 9.711 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.398 9.489 mp_alltoall_i22 718 14.1 5.461 9.038 5.461 9.038 density_rs2pw 129 9.7 0.006 0.006 7.244 8.651 fft_wrap_pw1pw2_140 527 13.2 0.487 0.496 8.341 8.446 grid_integrate_task_list 129 12.3 7.529 7.857 7.529 7.857 wfi_extrapolate 11 7.9 0.001 0.001 7.790 7.790 fft3d_ps 1301 14.7 2.799 2.860 7.605 7.669 cp_fm_cholesky_decompose 22 10.9 7.508 7.645 7.508 7.645 multiply_cannon_metrocomm4 25270 15.6 0.076 0.087 2.760 7.542 mp_irecv_dv 76685 16.2 2.615 7.271 2.615 7.271 calculate_dm_sparse 129 9.5 0.001 0.001 6.372 6.470 mp_alltoall_d11v 2423 14.1 5.415 6.328 5.415 6.328 rs_pw_transfer 1054 12.0 0.013 0.014 4.734 6.213 grid_collocate_task_list 129 9.7 5.124 5.733 5.124 5.733 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.571 5.645 potential_pw2rs 129 12.3 0.023 0.023 4.743 4.762 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.450 4.530 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.456 4.523 qs_energies_init_hamiltonians 11 5.9 0.035 0.048 4.486 4.507 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.246 4.304 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.814000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1102.181818, yerr=28.002656 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.522528E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838210. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.049 175.524 175.530 qs_mol_dyn_low 1 2.0 0.003 0.003 175.133 175.146 qs_forces 11 3.9 0.002 0.002 174.309 174.317 qs_energies 11 4.9 0.001 0.002 166.724 166.732 scf_env_do_scf 11 5.9 0.001 0.001 149.439 149.441 velocity_verlet 10 3.0 0.001 0.001 114.862 114.912 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 113.800 113.801 qs_scf_new_mos 117 7.6 0.001 0.001 74.568 74.663 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.567 74.662 dbcsr_multiply_generic 2507 12.6 0.182 0.187 73.979 74.602 ot_scf_mini 117 9.6 0.003 0.004 70.162 70.219 multiply_cannon 2507 13.6 0.615 0.665 54.333 58.483 multiply_cannon_loop 2507 14.6 0.442 0.454 49.699 50.725 ot_mini 117 10.6 0.001 0.001 39.451 39.508 init_scf_loop 11 6.9 0.000 0.000 35.487 35.489 mp_waitall_1 125778 16.7 25.765 33.112 25.765 33.112 prepare_preconditioner 11 7.9 0.000 0.000 31.475 31.506 make_preconditioner 11 8.9 0.000 0.000 31.475 31.506 rebuild_ks_matrix 128 8.3 0.001 0.001 30.330 30.393 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 30.329 30.393 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.307 29.600 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.554 27.615 multiply_cannon_multrec 10028 15.6 10.381 14.522 17.700 20.628 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.358 19.821 apply_single 128 13.6 0.001 0.001 19.358 19.821 ot_diis_step 117 11.6 0.019 0.020 19.809 19.810 qs_ot_get_derivative 117 11.6 0.001 0.002 19.569 19.628 multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 12.265 19.245 make_m2s 5014 13.6 0.065 0.070 16.089 18.086 qs_ot_get_p 128 10.4 0.001 0.001 17.888 17.985 cp_fm_cholesky_invert 11 10.9 17.944 17.949 17.944 17.949 make_images 5014 14.6 2.275 2.794 15.782 17.783 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.655 15.686 calculate_rho_elec 128 8.7 0.259 0.268 15.655 15.685 sum_up_and_integrate 128 10.3 0.181 0.191 15.289 15.336 integrate_v_rspace 128 11.3 0.004 0.004 15.108 15.163 qs_ot_p2m_diag 83 11.4 0.496 0.501 14.158 14.174 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.020 13.021 make_images_data 5014 15.6 0.051 0.060 9.735 12.154 multiply_cannon_sync_h2d 10028 15.6 11.630 12.036 11.630 12.036 hybrid_alltoall_any 5200 16.5 0.831 3.679 9.562 11.884 init_scf_run 11 5.9 0.000 0.001 10.520 10.520 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.520 10.520 pw_transfer 1547 11.6 0.086 0.095 10.120 10.155 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.994 10.006 cp_fm_diag_elpa_base 83 14.4 9.752 9.837 9.990 10.002 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.891 9.934 fft_wrap_pw1pw2_140 523 13.2 0.501 0.519 8.717 8.759 grid_integrate_task_list 128 12.3 7.730 8.267 7.730 8.267 density_rs2pw 128 9.7 0.005 0.006 7.199 8.057 fft3d_ps 1291 14.7 2.728 2.806 8.031 8.050 cp_fm_cholesky_decompose 22 10.9 7.840 7.994 7.840 7.994 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.914 7.955 dbcsr_mm_accdrv_process 20762 16.1 2.659 3.452 6.946 7.604 wfi_extrapolate 11 7.9 0.001 0.001 7.404 7.404 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 4.500 7.247 mp_allgather_i34 2507 14.6 2.804 6.926 2.804 6.926 calculate_dm_sparse 128 9.5 0.001 0.001 6.081 6.166 grid_collocate_task_list 128 9.7 5.395 6.060 5.395 6.060 mp_alltoall_d11v 2415 14.1 5.149 5.912 5.149 5.912 dbcsr_complete_redistribute 395 12.7 2.140 2.232 5.234 5.610 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.303 5.303 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.256 5.263 rs_pw_transfer 1046 11.9 0.012 0.013 4.181 5.079 potential_pw2rs 128 12.3 0.026 0.027 4.679 4.693 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.157 4.180 multiply_cannon_metrocomm4 7521 15.6 0.024 0.027 1.863 4.180 mp_irecv_dv 28860 15.9 1.826 4.106 1.826 4.106 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.557 3.864 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.446 3.761 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.660 3.693 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.683 3.692 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.508 3.624 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=175.530000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1424.272727, yerr=52.153778 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 3.158405E+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_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.049 298.088 298.097 qs_mol_dyn_low 1 2.0 0.003 0.003 297.577 297.590 qs_forces 11 3.9 0.002 0.003 297.485 297.487 qs_energies 11 4.9 0.010 0.016 288.061 288.076 scf_env_do_scf 11 5.9 0.001 0.001 265.833 265.847 velocity_verlet 10 3.0 0.001 0.001 214.711 214.719 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 142.410 142.412 init_scf_loop 11 6.9 0.000 0.000 123.163 123.167 prepare_preconditioner 11 7.9 0.000 0.000 118.025 118.059 make_preconditioner 11 8.9 0.000 0.000 118.025 118.059 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.622 115.204 qs_scf_new_mos 118 7.6 0.001 0.001 90.650 90.770 qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.649 90.769 ot_scf_mini 118 9.6 0.004 0.004 85.846 85.884 dbcsr_multiply_generic 2529 12.6 0.214 0.220 83.242 83.781 cp_fm_upper_to_full 106 14.8 52.449 74.839 52.449 74.839 multiply_cannon 2529 13.6 0.714 0.750 58.764 59.434 multiply_cannon_loop 2529 14.6 0.474 0.481 55.162 56.478 ot_mini 118 10.6 0.001 0.001 44.315 44.351 dbcsr_complete_redistribute 397 12.7 3.977 4.024 29.039 41.587 rebuild_ks_matrix 129 8.3 0.001 0.001 38.934 38.978 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 38.933 38.977 copy_fm_to_dbcsr 210 11.7 0.002 0.002 25.652 38.124 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.933 35.978 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.357 35.713 mp_alltoall_i22 720 14.1 21.189 33.870 21.189 33.870 cp_fm_cholesky_invert 11 10.9 33.104 33.110 33.104 33.110 mp_waitall_1 104580 16.8 28.092 31.850 28.092 31.850 qs_ot_get_p 129 10.4 0.001 0.001 26.057 26.080 qs_ot_get_derivative 118 11.6 0.002 0.002 24.243 24.283 qs_ot_p2m_diag 84 11.4 0.889 0.895 22.034 22.060 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.001 21.020 calculate_rho_elec 129 8.7 0.487 0.488 21.001 21.019 make_m2s 5058 13.6 0.076 0.078 19.909 20.767 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.306 20.307 make_images 5058 14.6 3.792 4.009 19.425 20.284 multiply_cannon_metrocomm3 10116 15.6 0.024 0.024 18.791 20.072 ot_diis_step 118 11.6 0.022 0.023 20.045 20.045 sum_up_and_integrate 129 10.3 0.326 0.329 19.933 20.015 integrate_v_rspace 129 11.3 0.004 0.004 19.607 19.686 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.241 19.433 apply_single 129 13.6 0.001 0.001 19.241 19.433 multiply_cannon_multrec 10116 15.6 10.569 12.316 18.041 18.129 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.072 17.073 cp_fm_diag_elpa_base 84 14.4 12.669 14.287 17.069 17.070 multiply_cannon_sync_h2d 10116 15.6 15.781 15.787 15.781 15.787 pw_transfer 1559 11.6 0.093 0.094 12.538 12.551 hybrid_alltoall_any 5245 16.5 1.323 3.083 10.749 12.513 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 12.294 12.309 make_images_data 5058 15.6 0.060 0.065 10.563 12.199 init_scf_run 11 5.9 0.000 0.001 12.124 12.124 scf_env_initial_rho_setup 11 6.9 0.002 0.002 12.124 12.124 fft_wrap_pw1pw2_140 527 13.2 0.554 0.557 10.927 10.953 fft3d_ps 1301 14.7 2.778 2.786 10.292 10.302 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.535 9.575 mp_alltoall_d11v 2429 14.1 8.221 9.198 8.221 9.198 dbcsr_mm_accdrv_process 20934 16.1 3.839 5.787 7.233 9.091 wfi_extrapolate 11 7.9 0.001 0.001 9.032 9.032 cp_fm_cholesky_decompose 22 10.9 8.871 8.910 8.871 8.910 grid_integrate_task_list 129 12.3 8.638 8.829 8.638 8.829 density_rs2pw 129 9.7 0.005 0.005 8.483 8.613 qs_energies_init_hamiltonians 11 5.9 0.004 0.006 8.060 8.061 calculate_dm_sparse 129 9.5 0.001 0.001 6.643 6.741 grid_collocate_task_list 129 9.7 6.412 6.452 6.412 6.452 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.273 6.330 rs_scatter_matrices 140 9.7 3.663 4.556 6.067 6.286 copy_dbcsr_to_fm 187 11.8 0.005 0.005 6.052 6.104 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=298.097000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2822.818182, yerr=174.423632 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 1.261281E+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 7111212. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.047 85.316 85.317 qs_energies 1 2.0 0.000 0.000 84.743 84.756 ls_scf 1 3.0 0.000 0.000 83.830 83.843 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.807 72.986 multiply_cannon 111 7.7 0.018 0.021 56.096 57.146 multiply_cannon_loop 111 8.7 0.200 0.219 52.554 53.852 ls_scf_main 1 4.0 0.000 0.000 52.301 52.301 density_matrix_trs4 2 5.0 0.002 0.003 46.748 46.820 ls_scf_init_scf 1 4.0 0.000 0.000 28.491 28.492 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.361 27.428 mp_waitall_1 11031 10.9 22.582 25.681 22.582 25.681 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.224 25.246 multiply_cannon_multrec 2664 9.7 8.186 8.868 15.575 17.280 multiply_cannon_sync_h2d 2664 9.7 13.525 15.686 13.525 15.686 make_m2s 222 7.7 0.008 0.011 13.094 13.628 make_images 222 8.7 0.099 0.109 13.072 13.607 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.655 12.303 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.615 9.352 make_images_data 222 9.7 0.004 0.005 7.639 8.178 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.634 7.005 7.998 hybrid_alltoall_any 227 10.6 0.215 1.822 6.566 7.901 dbcsr_mm_accdrv_process_sort 4760 11.4 6.298 7.197 6.298 7.197 calculate_norms 4752 9.8 5.516 6.150 5.516 6.150 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.057 5.207 mp_sum_l 807 5.4 3.085 4.358 3.085 4.358 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.088 3.977 mp_irecv_dv 6231 10.9 2.069 3.941 2.069 3.941 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.313 3.444 make_images_sizes 222 9.7 0.000 0.000 0.662 3.281 mp_alltoall_i44 222 10.7 0.661 3.281 0.661 3.281 arnoldi_extremal 4 6.8 0.000 0.000 3.233 3.263 arnoldi_normal_ev 4 7.8 0.001 0.004 3.233 3.263 build_subspace 16 8.4 0.009 0.012 3.135 3.137 ls_scf_post 1 4.0 0.000 0.000 3.038 3.051 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.901 dbcsr_special_finalize 555 9.7 0.005 0.006 2.439 2.835 dbcsr_merge_single_wm 555 10.7 0.487 0.631 2.431 2.826 make_images_pack 222 9.7 2.208 2.622 2.210 2.623 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.332 2.561 dbcsr_sort_data 658 11.4 2.202 2.530 2.202 2.530 dbcsr_matrix_vector_mult_local 304 10.0 2.076 2.459 2.078 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.304 2.374 buffer_matrices_ensure_size 222 8.7 1.837 2.187 1.837 2.187 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.795 1.796 rebuild_ks_matrix 3 7.3 0.000 0.000 1.786 1.787 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.786 1.787 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.317000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 2.110448E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.039 90.930 90.931 qs_energies 1 2.0 0.000 0.000 90.465 90.468 ls_scf 1 3.0 0.000 0.000 89.148 89.150 dbcsr_multiply_generic 111 6.7 0.015 0.015 75.033 75.363 multiply_cannon 111 7.7 0.029 0.040 53.149 56.188 ls_scf_main 1 4.0 0.000 0.000 54.729 54.735 multiply_cannon_loop 111 8.7 0.115 0.123 49.878 52.563 density_matrix_trs4 2 5.0 0.002 0.003 49.024 49.193 ls_scf_init_scf 1 4.0 0.000 0.000 30.882 30.884 mp_waitall_1 9105 10.9 21.024 30.664 21.024 30.664 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.683 29.770 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.243 27.255 multiply_cannon_multrec 1332 9.7 13.176 16.698 22.453 27.154 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.667 21.353 make_m2s 222 7.7 0.006 0.007 15.356 16.052 make_images 222 8.7 1.578 1.922 15.326 16.024 dbcsr_mm_accdrv_process 4041 10.4 0.296 0.454 8.872 10.408 dbcsr_mm_accdrv_process_sort 4041 11.4 8.466 9.961 8.466 9.961 make_images_data 222 9.7 0.004 0.004 8.786 9.708 hybrid_alltoall_any 227 10.6 0.521 2.460 8.222 9.073 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.209 7.919 mp_irecv_dv 3311 11.0 3.189 7.868 3.189 7.868 mp_sum_l 807 5.4 5.205 7.824 5.205 7.824 calculate_norms 2376 9.8 6.006 6.809 6.006 6.809 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.061 6.445 multiply_cannon_sync_h2d 1332 9.7 4.760 5.943 4.760 5.943 apply_matrix_preconditioner 6 5.3 0.001 0.002 4.989 5.181 arnoldi_extremal 4 6.8 0.000 0.000 4.688 4.707 arnoldi_normal_ev 4 7.8 0.001 0.004 4.688 4.707 build_subspace 16 8.4 0.014 0.021 4.435 4.438 ls_scf_post 1 4.0 0.000 0.000 3.537 3.541 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.163 3.398 ls_scf_store_result 1 5.0 0.000 0.000 3.226 3.358 dbcsr_matrix_vector_mult_local 304 10.0 2.772 3.264 2.774 3.266 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.202 2.922 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.726 make_images_pack 222 9.7 2.032 2.395 2.034 2.398 mp_allgather_i34 111 8.7 0.964 2.382 0.964 2.382 dbcsr_sort_data 436 11.2 1.866 2.084 1.866 2.084 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.905 1.907 rebuild_ks_matrix 3 7.3 0.000 0.000 1.892 1.894 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.892 1.894 dbcsr_data_new 4174 10.1 1.617 1.836 1.617 1.836 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.931000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1762.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 2.761961E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.091 0.105 94.061 94.062 qs_energies 1 2.0 0.004 0.016 93.261 93.289 ls_scf 1 3.0 0.000 0.001 91.849 91.867 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.326 76.567 ls_scf_main 1 4.0 0.001 0.007 57.493 57.502 multiply_cannon 111 7.7 0.041 0.101 52.908 56.700 multiply_cannon_loop 111 8.7 0.099 0.104 49.296 52.143 density_matrix_trs4 2 5.0 0.002 0.007 51.514 51.672 mp_waitall_1 7281 11.0 23.725 32.893 23.725 32.893 ls_scf_init_scf 1 4.0 0.000 0.002 30.761 30.778 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.387 29.453 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.949 26.961 multiply_cannon_multrec 888 9.7 12.634 15.160 21.242 24.319 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.006 21.582 make_m2s 222 7.7 0.006 0.006 17.072 18.280 make_images 222 8.7 1.964 2.282 17.034 18.240 make_images_data 222 9.7 0.003 0.004 9.702 10.755 hybrid_alltoall_any 227 10.6 0.619 2.867 9.398 10.496 dbcsr_mm_accdrv_process 3754 10.4 0.259 0.420 8.120 9.319 dbcsr_mm_accdrv_process_sort 3754 11.4 7.750 8.899 7.750 8.899 mp_sum_l 807 5.4 4.787 7.700 4.787 7.700 multiply_cannon_sync_h2d 888 9.7 6.043 7.484 6.043 7.484 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.421 6.720 mp_irecv_dv 2335 11.1 2.406 6.678 2.406 6.678 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.637 6.491 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.622 5.920 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.958 5.184 arnoldi_extremal 4 6.8 0.000 0.000 5.108 5.123 arnoldi_normal_ev 4 7.8 0.001 0.005 5.108 5.123 build_subspace 16 8.4 0.014 0.020 4.797 4.803 calculate_norms 1584 9.8 4.334 4.724 4.334 4.724 mp_allgather_i34 111 8.7 1.453 3.846 1.453 3.846 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.476 3.803 ls_scf_post 1 4.0 0.004 0.020 3.594 3.613 dbcsr_matrix_vector_mult_local 304 10.0 3.046 3.606 3.048 3.607 ls_scf_store_result 1 5.0 0.000 0.000 3.314 3.406 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.838 2.921 make_images_sizes 222 9.7 0.000 0.000 1.056 2.240 mp_alltoall_i44 222 10.7 1.056 2.240 1.056 2.240 make_images_pack 222 9.7 1.812 2.123 1.815 2.125 dbcsr_sort_data 325 11.1 1.883 2.125 1.883 2.125 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.043 2.060 rebuild_ks_matrix 3 7.3 0.000 0.000 2.025 2.043 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.031 2.025 2.043 dbcsr_finalize 304 7.8 0.026 0.032 1.616 1.885 dbcsr_data_release 9322 10.9 1.324 1.883 1.324 1.883 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.062000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2184.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 3.393610E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.046 96.917 96.919 qs_energies 1 2.0 0.000 0.000 96.260 96.266 ls_scf 1 3.0 0.000 0.000 94.619 94.623 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.352 78.670 ls_scf_main 1 4.0 0.000 0.000 58.840 58.841 multiply_cannon 111 7.7 0.058 0.169 51.366 56.103 density_matrix_trs4 2 5.0 0.002 0.003 52.672 52.774 multiply_cannon_loop 111 8.7 0.114 0.127 46.277 49.591 ls_scf_init_scf 1 4.0 0.000 0.000 32.544 32.546 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.328 31.391 mp_waitall_1 6369 11.0 22.610 29.737 22.610 29.737 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.886 28.899 multiply_cannon_multrec 1332 9.7 14.131 17.380 22.045 25.330 make_m2s 222 7.7 0.006 0.008 21.202 22.648 make_images 222 8.7 3.135 3.587 21.152 22.600 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.108 16.937 make_images_data 222 9.7 0.004 0.004 11.927 13.566 hybrid_alltoall_any 227 10.6 0.801 3.852 11.244 13.142 dbcsr_mm_accdrv_process 3641 10.4 0.220 0.408 7.553 9.073 dbcsr_mm_accdrv_process_sort 3641 11.4 7.180 8.654 7.180 8.654 mp_sum_l 807 5.4 4.205 7.564 4.205 7.564 multiply_cannon_sync_h2d 1332 9.7 5.503 6.268 5.503 6.268 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.074 6.055 mp_irecv_dv 3229 10.9 2.051 5.979 2.051 5.979 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.235 5.964 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.410 5.368 arnoldi_extremal 4 6.8 0.000 0.000 5.217 5.229 arnoldi_normal_ev 4 7.8 0.001 0.004 5.217 5.229 build_subspace 16 8.4 0.014 0.021 4.884 4.893 mp_allgather_i34 111 8.7 2.212 4.733 2.212 4.733 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.528 4.712 calculate_norms 2376 9.8 4.200 4.575 4.200 4.575 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.608 3.894 dbcsr_matrix_vector_mult_local 304 10.0 3.185 3.703 3.187 3.704 dbcsr_sort_data 658 11.4 3.104 3.381 3.104 3.381 ls_scf_post 1 4.0 0.000 0.000 3.235 3.240 dbcsr_special_finalize 555 9.7 0.006 0.007 2.854 3.123 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.071 3.118 dbcsr_merge_single_wm 555 10.7 0.537 0.648 2.845 3.115 ls_scf_store_result 1 5.0 0.000 0.000 2.957 3.040 dbcsr_data_release 10477 10.7 1.575 2.446 1.575 2.446 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.991 1.993 dbcsr_finalize 304 7.8 0.049 0.061 1.803 1.979 rebuild_ks_matrix 3 7.3 0.000 0.000 1.969 1.970 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.969 1.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.919000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2689.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 4.630053E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.057 99.311 99.312 qs_energies 1 2.0 0.000 0.000 98.533 98.538 ls_scf 1 3.0 0.000 0.000 96.589 96.600 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.915 78.134 ls_scf_main 1 4.0 0.000 0.000 62.218 62.219 multiply_cannon 111 7.7 0.093 0.171 55.286 60.713 density_matrix_trs4 2 5.0 0.002 0.003 54.859 54.944 multiply_cannon_loop 111 8.7 0.069 0.077 50.745 52.366 mp_waitall_1 5436 11.0 26.645 32.444 26.645 32.444 ls_scf_init_scf 1 4.0 0.000 0.000 30.778 30.781 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.413 29.449 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.248 27.253 multiply_cannon_multrec 444 9.7 14.027 16.636 21.117 24.293 make_m2s 222 7.7 0.004 0.005 17.802 20.311 make_images 222 8.7 3.720 4.417 17.741 20.251 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.284 15.941 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.007 14.172 make_images_data 222 9.7 0.003 0.004 10.149 12.474 hybrid_alltoall_any 227 10.6 0.785 3.754 9.850 12.319 multiply_cannon_sync_h2d 444 9.7 6.507 8.695 6.507 8.695 dbcsr_mm_accdrv_process 3003 10.4 0.175 0.342 6.791 7.936 dbcsr_mm_accdrv_process_sort 3003 11.4 6.477 7.590 6.477 7.590 mp_allgather_i34 111 8.7 2.785 7.018 2.785 7.018 arnoldi_extremal 4 6.8 0.000 0.000 5.768 5.775 arnoldi_normal_ev 4 7.8 0.002 0.005 5.768 5.775 mp_sum_l 807 5.4 2.871 5.463 2.871 5.463 build_subspace 16 8.4 0.015 0.020 5.383 5.391 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.637 4.785 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.635 4.344 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.133 4.336 mp_irecv_dv 1241 11.2 1.614 4.320 1.614 4.320 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.960 4.175 dbcsr_matrix_vector_mult_local 304 10.0 3.648 4.095 3.650 4.098 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.703 3.821 calculate_norms 792 9.8 3.560 3.695 3.560 3.695 ls_scf_post 1 4.0 0.000 0.000 3.594 3.599 make_images_sizes 222 9.7 0.000 0.000 1.016 3.599 mp_alltoall_i44 222 10.7 1.015 3.598 1.015 3.598 ls_scf_store_result 1 5.0 0.000 0.000 3.376 3.418 dbcsr_finalize 304 7.8 0.062 0.078 2.201 2.262 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.239 2.240 rebuild_ks_matrix 3 7.3 0.000 0.000 2.207 2.208 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 2.207 2.208 dbcsr_merge_all 275 8.9 0.474 0.525 2.051 2.100 dbcsr_data_release 10123 10.8 1.325 1.987 1.325 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.312000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3621.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/81b98074ff81a90f7db02d243fbffd4159582537_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 8.629174E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.103 108.485 108.493 qs_energies 1 2.0 0.000 0.000 107.102 107.114 ls_scf 1 3.0 0.000 0.000 104.165 104.176 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.654 77.789 ls_scf_main 1 4.0 0.000 0.000 66.142 66.143 density_matrix_trs4 2 5.0 0.002 0.003 56.809 56.886 multiply_cannon 111 7.7 0.204 0.343 50.068 51.923 multiply_cannon_loop 111 8.7 0.069 0.079 46.653 47.443 ls_scf_init_scf 1 4.0 0.000 0.000 34.313 34.314 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.639 32.654 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.786 29.795 mp_waitall_1 4527 11.1 22.368 26.206 22.368 26.206 make_m2s 222 7.7 0.005 0.005 23.905 24.822 make_images 222 8.7 4.590 4.986 23.799 24.715 multiply_cannon_multrec 444 9.7 17.902 18.685 22.536 23.293 hybrid_alltoall_any 227 10.6 1.663 3.651 12.890 15.778 make_images_data 222 9.7 0.003 0.003 13.119 15.514 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.678 11.362 multiply_cannon_sync_h2d 444 9.7 8.844 8.875 8.844 8.875 arnoldi_extremal 4 6.8 0.000 0.000 7.262 7.271 arnoldi_normal_ev 4 7.8 0.003 0.009 7.262 7.271 build_subspace 16 8.4 0.026 0.037 6.718 6.728 dbcsr_matrix_vector_mult 304 9.0 0.016 0.032 5.394 5.530 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.267 5.362 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.079 5.345 dbcsr_matrix_vector_mult_local 304 10.0 4.987 5.259 4.990 5.261 dbcsr_mm_accdrv_process 1814 10.4 0.256 0.316 4.468 4.606 dbcsr_mm_accdrv_process_sort 1814 11.4 4.166 4.309 4.166 4.309 ls_scf_post 1 4.0 0.000 0.000 3.709 3.721 make_images_sizes 222 9.7 0.000 0.000 1.440 3.543 mp_alltoall_i44 222 10.7 1.440 3.543 1.440 3.543 ls_scf_store_result 1 5.0 0.000 0.000 3.436 3.447 mp_allgather_i34 111 8.7 1.059 3.336 1.059 3.336 calculate_norms 792 9.8 3.244 3.289 3.244 3.289 dbcsr_finalize 304 7.8 0.082 0.089 3.088 3.167 dbcsr_merge_all 275 8.9 0.890 0.917 2.872 2.948 qs_energies_init_hamiltonians 1 3.0 0.002 0.005 2.906 2.907 dbcsr_complete_redistribute 5 7.6 1.436 1.469 2.775 2.889 dbcsr_data_release 12724 10.6 2.341 2.887 2.341 2.887 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.602 2.603 matrix_ls_to_qs 2 6.0 0.000 0.000 2.422 2.551 rebuild_ks_matrix 3 7.3 0.000 0.000 2.536 2.537 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.536 2.537 dbcsr_sort_data 325 11.1 2.443 2.503 2.443 2.503 dbcsr_new_transposed 4 7.5 0.243 0.252 2.296 2.306 dbcsr_frobenius_norm 74 6.6 2.056 2.132 2.184 2.228 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.205 dbcsr_add_anytype 103 7.2 0.860 0.892 2.132 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.493000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6836.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 81b98074ff81a90f7db02d243fbffd4159582537 Summary: empty Status: OK