=== 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: f8cade4092308d970e75a595f954ca9daf12e0fe ################# 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 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (12.01.2023) # # \ 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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/01 job id: 44352142 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/02 job id: 44352143 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/03 job id: 44352144 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/04 job id: 44352145 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/05 job id: 44352146 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/06 job id: 44352147 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/07 job id: 44352148 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/08 job id: 44352149 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/09 job id: 44352150 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/10 job id: 44352151 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/11 job id: 44352152 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/12 job id: 44352153 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/13 job id: 44352154 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/14 job id: 44352155 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/15 job id: 44352156 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/16 job id: 44352157 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/17 job id: 44352158 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/18 job id: 44352159 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/19 job id: 44352160 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/20 job id: 44352161 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/21 job id: 44352163 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/22 job id: 44352164 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/23 job id: 44352165 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/24 job id: 44352167 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/25 job id: 44352168 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/26 job id: 44352169 --- 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/f8cade4092308d970e75a595f954ca9daf12e0fe_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 0.034 142.932 142.933 farming_run 1 2.0 141.530 141.534 142.904 142.908 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.436979E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 116.140 116.141 qs_energies 1 2.0 0.000 0.000 115.561 115.563 mp2_main 1 3.0 0.000 0.000 113.607 113.609 mp2_gpw_main 1 4.0 0.020 0.026 112.802 112.804 mp2_ri_gpw_compute_in 1 5.0 0.172 0.175 93.939 94.479 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 55.381 55.921 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.173 41.724 47.237 get_2c_integrals 1 6.0 0.000 0.001 37.757 38.385 integrate_v_rspace 273 8.0 0.436 0.448 25.096 30.275 pw_transfer 6555 10.6 0.375 0.394 27.540 28.085 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.163 26.668 grid_integrate_task_list 273 9.0 20.910 26.564 20.910 26.564 fft_wrap_pw1pw2_100 2178 12.4 1.256 1.465 23.682 24.178 compute_2c_integrals 1 7.0 0.002 0.003 19.836 19.837 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.055 19.522 mp2_eri_2c_integrate_gpw 1 9.0 2.348 2.421 19.052 19.521 rpa_ri_compute_en 1 5.0 0.005 0.019 18.758 18.931 cp_fm_cholesky_decompose 12 8.2 17.860 18.492 17.860 18.492 cholesky_decomp 1 7.0 0.000 0.000 16.762 17.382 fft3d_s 5443 13.4 16.207 16.605 16.229 16.627 ao_to_mo_and_store_B_mult_1 272 7.0 10.840 15.571 10.840 15.571 calculate_wavefunction 272 8.0 5.427 5.590 12.547 13.188 rpa_num_int 1 6.0 0.000 0.001 10.541 10.550 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.493 10.516 calc_mat_Q 8 8.0 0.000 0.000 9.348 9.441 contract_S_to_Q 8 9.0 0.000 0.000 8.770 8.863 calc_potential_gpw 544 9.5 0.005 0.006 8.300 8.707 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.318 8.597 parallel_gemm_fm 14 9.1 0.000 0.000 8.356 8.425 parallel_gemm_fm_cosma 14 10.1 8.356 8.425 8.356 8.425 potential_pw2rs 545 10.0 0.106 0.109 7.747 8.352 collocate_single_gaussian 272 10.0 0.039 0.041 7.564 7.835 create_integ_mat 1 6.0 0.014 0.026 7.564 7.573 array2fm 1 7.0 0.000 0.000 6.642 7.014 pw_scatter_s 2720 13.7 4.410 4.565 4.410 4.565 pw_gather_s 2722 13.2 3.878 4.207 3.878 4.207 array2fm_buffer_send 1 8.0 2.941 3.050 2.941 3.050 pw_poisson_solve 545 10.5 1.132 1.185 2.217 2.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.801710, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2707.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 0.029 0.040 408.944 408.946 farming_run 1 2.0 406.127 406.131 408.906 408.908 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.203864E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 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 0.048 209.950 209.951 qs_energies 1 2.0 0.002 0.012 209.428 209.442 scf_env_do_scf 1 3.0 0.000 0.000 106.355 106.355 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.466 105.475 rebuild_ks_matrix 4 6.0 0.000 0.000 105.465 105.474 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.065 105.465 105.474 hfx_ks_matrix 4 8.0 0.001 0.001 105.081 105.084 integrate_four_center 4 9.0 0.145 0.485 105.080 105.083 mp2_main 1 3.0 0.001 0.016 102.762 102.770 mp2_gpw_main 1 4.0 0.051 0.509 101.905 101.916 integrate_four_center_main 4 10.0 0.081 0.471 96.749 99.556 integrate_four_center_bin 264 11.0 96.668 99.554 96.668 99.554 init_scf_loop 1 4.0 0.000 0.000 92.108 92.108 mp2_ri_gpw_compute_in 1 5.0 0.067 0.083 74.839 75.996 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.007 54.463 55.626 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.168 42.258 47.472 integrate_v_rspace 95 8.0 0.399 0.565 28.631 33.807 pw_transfer 2240 10.6 0.145 0.163 29.931 30.256 ao_to_mo_and_store_B_mult_1 91 7.0 10.527 29.624 10.527 29.624 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.948 29.297 grid_integrate_task_list 95 9.0 23.920 29.232 23.920 29.232 mp2_ri_gpw_compute_en 1 5.0 0.061 0.086 26.545 28.570 fft_wrap_pw1pw2_100 730 12.4 1.261 1.397 26.654 27.022 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.836 1.894 24.632 24.641 get_2c_integrals 1 6.0 0.002 0.017 20.276 20.304 compute_2c_integrals 1 7.0 0.009 0.015 19.244 19.264 compute_2c_integrals_loop_lm 1 8.0 0.018 0.049 18.848 19.112 mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.812 18.830 19.110 fft3d_s 1823 13.4 18.425 18.806 18.438 18.818 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.246 14.246 calculate_wavefunction 91 8.0 2.021 2.052 9.745 9.970 potential_pw2rs 186 10.0 0.033 0.035 8.640 9.157 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.592 8.716 9.125 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.229 8.608 local_gemm 172 8.0 8.159 8.579 8.159 8.579 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.535 7.700 8.153 collocate_single_gaussian 91 10.0 0.017 0.024 7.876 8.148 calc_potential_gpw 182 9.5 0.002 0.002 7.896 8.110 mp2_ri_gpw_compute_en_ener 172 7.0 6.335 6.440 6.335 6.440 mp_sendrecv_dm3 2068 8.0 5.728 6.160 5.728 6.160 pw_gather_s 912 13.2 4.942 5.385 4.942 5.385 mp_sync 38 10.4 2.922 5.082 2.922 5.082 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.906109, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1492.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 436.269056E+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 578368. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.043 64.270 64.272 qs_mol_dyn_low 1 2.0 0.003 0.004 62.913 63.393 qs_forces 11 3.9 0.017 0.019 61.010 61.014 qs_energies 11 4.9 0.006 0.047 59.505 59.532 scf_env_do_scf 11 5.9 0.000 0.001 47.628 47.628 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 45.488 45.488 dbcsr_multiply_generic 2286 12.5 0.093 0.097 41.654 42.114 multiply_cannon 2286 13.5 0.186 0.195 33.949 35.765 multiply_cannon_loop 2286 14.5 1.506 1.580 33.253 35.116 qs_scf_new_mos 108 7.5 0.000 0.001 34.729 35.022 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.729 35.021 ot_scf_mini 108 9.5 0.002 0.002 33.049 33.244 velocity_verlet 10 3.0 0.001 0.001 27.822 27.842 ot_mini 108 10.5 0.001 0.001 21.970 22.225 mp_waitall_1 245248 16.5 11.348 20.101 11.348 20.101 qs_ot_get_derivative 108 11.5 0.001 0.001 19.036 19.206 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 8.141 17.530 multiply_cannon_multrec 54864 15.5 4.216 6.607 12.019 17.339 dbcsr_mm_accdrv_process 76910 16.1 1.173 1.823 7.725 10.936 init_scf_run 11 5.9 0.000 0.001 10.430 10.430 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.430 10.430 jit_kernel_multiply 13 15.8 6.490 9.116 6.490 9.116 calculate_first_density_matrix 1 7.0 0.000 0.002 8.231 8.238 rebuild_ks_matrix 119 8.3 0.000 0.000 8.058 8.204 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.045 8.057 8.203 mp_sum_l 7207 12.9 5.769 7.641 5.769 7.641 multiply_cannon_sync_h2d 54864 15.5 5.873 7.363 5.873 7.363 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.126 7.261 calculate_dm_sparse 119 9.5 0.000 0.001 6.963 7.139 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.214 6.998 qs_ot_get_p 119 10.4 0.001 0.001 6.469 6.752 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 5.451 5.486 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.346 5.450 sum_up_and_integrate 119 10.3 0.012 0.014 4.587 4.593 integrate_v_rspace 119 11.3 0.002 0.002 4.575 4.582 multiply_cannon_metrocomm1 54864 15.5 0.051 0.057 2.533 4.421 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.188 4.313 calculate_rho_elec 119 8.7 0.011 0.017 4.187 4.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.855 3.857 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.655 3.705 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.551 3.598 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.268 3.530 apply_single 119 13.6 0.000 0.000 3.268 3.530 acc_transpose_blocks 54864 15.5 0.233 0.256 2.486 3.458 rs_pw_transfer 974 11.9 0.011 0.012 2.839 3.006 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.861 2.861 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.666 2.666 cp_fm_redistribute_end 50 14.0 2.429 2.647 2.434 2.648 ot_diis_step 108 11.5 0.006 0.006 2.643 2.643 cp_fm_diag_elpa_base 50 14.0 0.212 2.565 0.213 2.573 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.439 2.540 density_rs2pw 119 9.7 0.004 0.004 2.245 2.376 acc_transpose_blocks_kernels 54864 16.5 0.249 0.380 1.498 2.320 wfi_extrapolate 11 7.9 0.001 0.001 2.136 2.137 grid_integrate_task_list 119 12.3 2.040 2.129 2.040 2.129 mp_sum_d 4125 12.0 1.463 2.126 1.463 2.126 init_scf_loop 11 6.9 0.000 0.001 2.123 2.123 md_write_output 11 3.9 0.014 1.257 0.024 2.120 md_output 10 3.0 0.000 0.000 0.023 1.980 mp_sum_dm 438 4.9 1.923 1.972 1.923 1.972 jit_kernel_transpose 5 15.5 1.249 1.950 1.249 1.950 potential_pw2rs 119 12.3 0.004 0.004 1.921 1.932 pw_transfer 1439 11.6 0.053 0.059 1.835 1.902 update_particle_set 20 4.0 0.000 0.000 1.861 1.881 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.758 1.829 make_m2s 4572 13.5 0.054 0.057 1.632 1.677 make_images 4572 14.5 0.132 0.138 1.550 1.595 fft3d_ps 1201 14.6 0.371 0.475 1.528 1.593 mp_waitany 12084 13.8 1.323 1.474 1.323 1.474 fft_wrap_pw1pw2_140 487 13.2 0.083 0.096 1.353 1.428 mp_alltoall_d11v 2130 13.8 1.242 1.399 1.242 1.399 grid_collocate_task_list 119 9.7 1.288 1.350 1.288 1.350 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=64.272000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=416.181818, yerr=1.192262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 473.124864E+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 1030389. 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 0.047 0.061 51.431 51.432 qs_mol_dyn_low 1 2.0 0.003 0.003 50.457 50.745 qs_forces 11 3.9 0.002 0.003 48.905 48.905 qs_energies 11 4.9 0.001 0.001 47.190 47.194 scf_env_do_scf 11 5.9 0.001 0.001 36.477 36.478 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 33.987 33.988 dbcsr_multiply_generic 2286 12.5 0.112 0.115 31.443 31.812 multiply_cannon 2286 13.5 0.208 0.220 25.026 27.728 multiply_cannon_loop 2286 14.5 0.906 0.985 23.935 26.848 qs_scf_new_mos 108 7.5 0.001 0.001 24.508 24.762 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.508 24.761 ot_scf_mini 108 9.5 0.002 0.003 23.612 23.791 velocity_verlet 10 3.0 0.001 0.001 19.848 19.880 mp_waitall_1 200699 16.5 9.825 17.466 9.825 17.466 ot_mini 108 10.5 0.001 0.001 16.371 16.612 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 8.013 14.945 qs_ot_get_derivative 108 11.5 0.001 0.001 13.912 14.094 multiply_cannon_multrec 27432 15.5 2.058 5.011 9.638 13.803 dbcsr_mm_accdrv_process 47894 16.0 5.909 10.258 7.512 11.351 init_scf_run 11 5.9 0.000 0.001 9.478 9.479 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.478 9.478 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.116 8.275 calculate_first_density_matrix 1 7.0 0.000 0.002 7.927 7.962 rebuild_ks_matrix 119 8.3 0.000 0.000 7.232 7.377 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.231 7.377 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.435 7.204 apply_single 119 13.6 0.000 0.000 4.435 7.204 mp_sum_l 7207 12.9 3.480 6.792 3.480 6.792 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.384 6.516 calculate_dm_sparse 119 9.5 0.000 0.000 5.802 5.908 jit_kernel_multiply 9 16.3 1.551 5.094 1.551 5.094 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 5.012 5.054 qs_ot_get_p 119 10.4 0.001 0.001 4.339 4.564 sum_up_and_integrate 119 10.3 0.024 0.026 4.182 4.187 integrate_v_rspace 119 11.3 0.002 0.002 4.158 4.164 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.839 4.117 calculate_rho_elec 119 8.7 0.021 0.024 3.839 4.116 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.693 3.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.460 3.500 rs_pw_transfer 974 11.9 0.010 0.011 2.545 2.986 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.919 2.943 multiply_cannon_sync_h2d 27432 15.5 2.190 2.835 2.190 2.835 acc_transpose_blocks 27432 15.5 0.109 0.113 1.986 2.790 make_m2s 4572 13.5 0.052 0.054 2.477 2.702 make_images 4572 14.5 0.199 0.236 2.389 2.613 density_rs2pw 119 9.7 0.004 0.004 2.127 2.585 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.480 2.480 init_scf_loop 11 6.9 0.000 0.000 2.469 2.470 ot_diis_step 108 11.5 0.011 0.011 2.407 2.408 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.171 2.267 acc_transpose_blocks_kernels 27432 16.5 0.180 0.268 1.456 2.203 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.150 2.151 cp_fm_redistribute_end 50 14.0 1.783 2.130 1.787 2.131 cp_fm_diag_elpa_base 50 14.0 0.330 2.016 0.343 2.075 pw_transfer 1439 11.6 0.065 0.073 1.993 2.030 jit_kernel_transpose 5 15.5 1.276 1.944 1.276 1.944 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.900 1.942 grid_integrate_task_list 119 12.3 1.838 1.928 1.838 1.928 potential_pw2rs 119 12.3 0.006 0.006 1.916 1.922 fft3d_ps 1201 14.6 0.513 0.567 1.600 1.635 md_write_output 11 3.9 0.023 1.095 0.035 1.617 mp_sum_dm 438 4.9 1.550 1.609 1.550 1.609 prepare_preconditioner 11 7.9 0.000 0.000 1.543 1.569 make_preconditioner 11 8.9 0.000 0.000 1.543 1.569 make_images_data 4572 15.5 0.044 0.050 1.150 1.549 fft_wrap_pw1pw2_140 487 13.2 0.079 0.089 1.496 1.536 update_particle_set 20 4.0 0.000 0.000 1.499 1.531 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.440 1.497 wfi_extrapolate 11 7.9 0.001 0.001 1.467 1.467 mp_alltoall_d11v 2130 13.8 1.191 1.464 1.191 1.464 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.002 1.446 grid_collocate_task_list 119 9.7 1.227 1.355 1.227 1.355 multiply_cannon_metrocomm1 27432 15.5 0.031 0.034 0.630 1.351 mp_allgather_i34 2286 14.5 0.534 1.315 0.534 1.315 md_output 10 3.0 0.000 0.000 0.030 1.313 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.167 1.220 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=51.432000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=451.000000, yerr=1.858641 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 509.894656E+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 2550178. 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 0.100 0.150 44.820 44.822 qs_mol_dyn_low 1 2.0 0.003 0.004 43.815 44.073 qs_forces 11 3.9 0.002 0.004 42.247 42.248 qs_energies 11 4.9 0.001 0.004 40.653 40.655 scf_env_do_scf 11 5.9 0.001 0.002 30.858 30.859 scf_env_do_scf_inner_loop 108 6.5 0.006 0.032 28.296 28.296 dbcsr_multiply_generic 2286 12.5 0.094 0.097 25.712 25.811 multiply_cannon 2286 13.5 0.196 0.202 20.886 22.902 multiply_cannon_loop 2286 14.5 0.638 0.673 20.090 22.136 qs_scf_new_mos 108 7.5 0.001 0.001 19.436 19.454 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.436 19.453 ot_scf_mini 108 9.5 0.003 0.003 18.707 18.718 velocity_verlet 10 3.0 0.001 0.002 17.112 17.160 ot_mini 108 10.5 0.003 0.023 13.323 13.338 multiply_cannon_multrec 18288 15.5 2.169 3.462 11.386 12.431 qs_ot_get_derivative 108 11.5 0.001 0.002 11.805 11.816 dbcsr_mm_accdrv_process 38222 16.0 8.095 10.234 9.135 10.722 init_scf_run 11 5.9 0.000 0.001 8.361 8.361 scf_env_initial_rho_setup 11 6.9 0.001 0.004 8.360 8.361 mp_waitall_1 158411 16.6 4.920 7.292 4.920 7.292 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.230 7.280 calculate_first_density_matrix 1 7.0 0.000 0.002 7.071 7.075 rebuild_ks_matrix 119 8.3 0.000 0.001 6.608 6.620 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.608 6.620 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.857 5.868 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 3.503 5.673 calculate_dm_sparse 119 9.5 0.000 0.000 5.038 5.057 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.488 4.933 apply_single 119 13.6 0.000 0.000 3.487 4.933 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 4.400 4.407 sum_up_and_integrate 119 10.3 0.031 0.032 4.099 4.106 integrate_v_rspace 119 11.3 0.002 0.003 4.068 4.079 mp_sum_l 7207 12.9 2.560 4.015 2.560 4.015 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.655 3.732 calculate_rho_elec 119 8.7 0.030 0.031 3.654 3.732 jit_kernel_multiply 6 16.4 0.989 3.458 0.989 3.458 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.241 3.243 qs_ot_get_p 119 10.4 0.001 0.001 3.207 3.233 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.086 3.096 rs_pw_transfer 974 11.9 0.009 0.010 2.506 2.785 acc_transpose_blocks 18288 15.5 0.076 0.077 2.257 2.584 init_scf_loop 11 6.9 0.002 0.010 2.545 2.545 density_rs2pw 119 9.7 0.004 0.004 2.123 2.386 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.131 2.137 acc_transpose_blocks_kernels 18288 16.5 0.209 0.218 1.817 2.134 pw_transfer 1439 11.6 0.066 0.072 2.056 2.065 make_m2s 4572 13.5 0.044 0.046 1.879 2.026 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.962 1.975 make_images 4572 14.5 0.190 0.203 1.794 1.940 jit_kernel_transpose 5 15.6 1.608 1.915 1.608 1.915 grid_integrate_task_list 119 12.3 1.808 1.886 1.808 1.886 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.869 1.870 potential_pw2rs 119 12.3 0.007 0.008 1.855 1.862 prepare_preconditioner 11 7.9 0.000 0.000 1.702 1.705 make_preconditioner 11 8.9 0.000 0.001 1.702 1.705 fft3d_ps 1201 14.6 0.523 0.542 1.639 1.655 md_write_output 11 3.9 0.028 0.889 0.053 1.638 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.549 1.636 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.634 1.634 cp_fm_redistribute_end 50 14.0 1.219 1.614 1.220 1.615 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.589 1.593 cp_fm_diag_elpa_base 50 14.0 0.379 1.535 0.393 1.581 mp_sum_dm 438 4.9 1.513 1.566 1.513 1.566 multiply_cannon_sync_h2d 18288 15.5 1.391 1.565 1.391 1.565 fft_wrap_pw1pw2_140 487 13.2 0.093 0.098 1.536 1.548 update_particle_set 20 4.0 0.000 0.000 1.496 1.545 ot_diis_step 108 11.5 0.011 0.013 1.495 1.498 md_output 10 3.0 0.000 0.000 0.047 1.428 grid_collocate_task_list 119 9.7 1.214 1.352 1.214 1.352 wfi_extrapolate 11 7.9 0.001 0.001 1.189 1.189 qs_energies_init_hamiltonians 11 5.9 0.005 0.015 1.139 1.140 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.515 1.056 make_images_data 4572 15.5 0.044 0.048 0.843 1.016 mp_alltoall_d11v 2130 13.8 0.719 0.926 0.719 0.926 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.728 0.922 mp_waitany 9880 13.7 0.613 0.905 0.613 0.905 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.874 0.898 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=44.822000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=482.909091, yerr=3.260077 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 539.394048E+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 0.058 0.105 46.095 46.096 qs_mol_dyn_low 1 2.0 0.003 0.004 42.200 42.512 qs_forces 11 3.9 0.002 0.002 40.598 40.598 qs_energies 11 4.9 0.001 0.003 38.863 38.869 scf_env_do_scf 11 5.9 0.006 0.047 30.612 30.614 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 27.131 27.131 dbcsr_multiply_generic 2286 12.5 0.101 0.107 23.239 23.361 multiply_cannon 2286 13.5 0.250 0.292 18.930 19.783 velocity_verlet 10 3.0 0.001 0.001 19.615 19.680 multiply_cannon_loop 2286 14.5 0.944 0.967 17.946 18.891 qs_scf_new_mos 108 7.5 0.001 0.001 18.171 18.222 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.170 18.222 ot_scf_mini 108 9.5 0.002 0.003 17.238 17.297 multiply_cannon_multrec 27432 15.5 2.650 3.547 10.843 11.478 ot_mini 108 10.5 0.001 0.001 11.325 11.398 dbcsr_mm_accdrv_process 47916 15.9 6.782 9.580 8.101 9.671 qs_ot_get_derivative 108 11.5 0.001 0.001 9.515 9.575 init_scf_run 11 5.9 0.000 0.001 6.818 6.819 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.818 6.818 rebuild_ks_matrix 119 8.3 0.000 0.000 6.756 6.809 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.756 6.809 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.004 6.048 calculate_first_density_matrix 1 7.0 0.000 0.001 5.409 5.412 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.558 4.627 calculate_dm_sparse 119 9.5 0.000 0.000 4.086 4.140 sum_up_and_integrate 119 10.3 0.036 0.039 3.932 3.939 jit_kernel_multiply 10 15.8 1.260 3.924 1.260 3.924 integrate_v_rspace 119 11.3 0.002 0.003 3.896 3.904 mp_waitall_1 137007 16.6 2.668 3.826 2.668 3.826 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.661 3.694 calculate_rho_elec 119 8.7 0.040 0.046 3.661 3.693 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.734 3.524 apply_single 119 13.6 0.000 0.000 2.734 3.524 init_scf_loop 11 6.9 0.000 0.002 3.417 3.417 qs_ot_get_p 119 10.4 0.001 0.001 3.304 3.387 create_qs_kind_set 1 2.0 0.000 0.001 3.374 3.377 read_qs_kind 2 3.0 0.148 3.286 3.373 3.376 parser_read_line 2807 4.0 0.001 0.001 3.225 3.367 parser_read_line_low 5 5.0 0.004 0.071 3.225 3.366 broadcast_input_information 5 6.0 0.002 0.002 3.221 3.366 mp_bcast_i 105 3.0 3.215 3.362 3.215 3.362 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 3.273 3.282 acc_transpose_blocks 27432 15.5 0.113 0.114 2.881 3.112 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.882 2.884 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.700 2.716 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 1.381 2.665 prepare_preconditioner 11 7.9 0.000 0.000 2.541 2.549 make_preconditioner 11 8.9 0.000 0.001 2.540 2.549 mp_sum_l 7207 12.9 1.670 2.511 1.670 2.511 acc_transpose_blocks_kernels 27432 16.5 0.266 0.273 2.256 2.489 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.147 2.473 make_m2s 4572 13.5 0.054 0.056 2.216 2.326 rs_pw_transfer 974 11.9 0.009 0.009 2.119 2.315 density_rs2pw 119 9.7 0.004 0.004 2.052 2.240 jit_kernel_transpose 5 15.6 1.989 2.226 1.989 2.226 make_images 4572 14.5 0.270 0.332 2.109 2.217 pw_transfer 1439 11.6 0.066 0.072 2.169 2.207 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.076 2.118 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.000 2.008 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.919 1.952 grid_integrate_task_list 119 12.3 1.832 1.891 1.832 1.891 fft3d_ps 1201 14.6 0.559 0.608 1.750 1.788 ot_diis_step 108 11.5 0.012 0.012 1.766 1.767 fft_wrap_pw1pw2_140 487 13.2 0.089 0.095 1.705 1.751 potential_pw2rs 119 12.3 0.008 0.009 1.680 1.685 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.683 1.684 md_write_output 11 3.9 0.042 0.992 0.071 1.659 mp_sum_dm 438 4.9 1.529 1.604 1.529 1.604 update_particle_set 20 4.0 0.000 0.000 1.509 1.575 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.434 1.435 cp_fm_redistribute_end 50 14.0 0.950 1.411 0.952 1.411 md_output 10 3.0 0.000 0.000 0.060 1.390 cp_fm_diag_elpa_base 50 14.0 0.437 1.341 0.457 1.381 grid_collocate_task_list 119 9.7 1.221 1.357 1.221 1.357 wfi_extrapolate 11 7.9 0.001 0.001 1.349 1.349 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.098 1.116 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.113 1.115 cp_fm_upper_to_full 72 13.5 0.804 1.114 0.804 1.114 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.389 1.086 dbcsr_complete_redistribute 329 12.2 0.122 0.148 0.799 1.074 multiply_cannon_sync_h2d 27432 15.5 0.995 1.067 0.995 1.067 make_images_data 4572 15.5 0.045 0.048 0.859 0.995 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.735 0.934 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=46.096000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=512.454545, yerr=2.934548 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 596.316160E+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 0.040 0.043 38.547 38.548 qs_mol_dyn_low 1 2.0 0.003 0.003 37.691 37.950 qs_forces 11 3.9 0.002 0.002 36.067 36.068 qs_energies 11 4.9 0.001 0.001 34.347 34.349 scf_env_do_scf 11 5.9 0.001 0.001 24.240 24.240 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 21.674 21.674 dbcsr_multiply_generic 2286 12.5 0.092 0.096 19.793 19.920 multiply_cannon 2286 13.5 0.230 0.236 17.197 17.616 multiply_cannon_loop 2286 14.5 0.332 0.343 16.254 16.510 velocity_verlet 10 3.0 0.001 0.001 16.185 16.285 qs_scf_new_mos 108 7.5 0.001 0.001 13.265 13.282 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.264 13.282 ot_scf_mini 108 9.5 0.002 0.002 12.592 12.613 multiply_cannon_multrec 9144 15.5 2.341 2.601 10.902 11.878 dbcsr_mm_accdrv_process 12550 15.8 5.695 9.147 8.462 9.178 init_scf_run 11 5.9 0.000 0.001 8.678 8.678 scf_env_initial_rho_setup 11 6.9 0.005 0.005 8.678 8.678 ot_mini 108 10.5 0.001 0.001 8.065 8.089 calculate_first_density_matrix 1 7.0 0.000 0.000 7.499 7.505 qs_ot_get_derivative 108 11.5 0.001 0.001 6.752 6.774 rebuild_ks_matrix 119 8.3 0.000 0.000 6.102 6.127 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.102 6.127 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.665 5.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.477 5.499 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.449 5.472 jit_kernel_multiply 8 15.6 2.730 5.469 2.730 5.469 sum_up_and_integrate 119 10.3 0.038 0.042 3.720 3.724 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.650 3.688 calculate_rho_elec 119 8.7 0.060 0.061 3.649 3.687 integrate_v_rspace 119 11.3 0.003 0.003 3.682 3.687 mp_waitall_1 115863 16.7 2.577 3.292 2.577 3.292 calculate_dm_sparse 119 9.5 0.000 0.000 2.960 2.985 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.895 2.963 qs_ot_get_p 119 10.4 0.001 0.001 2.750 2.786 init_scf_loop 11 6.9 0.000 0.000 2.540 2.541 acc_transpose_blocks 9144 15.5 0.039 0.040 2.272 2.490 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.379 2.389 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 2.032 2.247 pw_transfer 1439 11.6 0.067 0.070 2.225 2.235 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.131 2.143 jit_kernel_transpose 5 15.6 1.915 2.129 1.915 2.129 density_rs2pw 119 9.7 0.004 0.004 1.964 2.103 make_m2s 4572 13.5 0.034 0.036 1.754 1.960 grid_integrate_task_list 119 12.3 1.848 1.926 1.848 1.926 make_images 4572 14.5 0.267 0.302 1.665 1.869 rs_pw_transfer 974 11.9 0.008 0.008 1.705 1.865 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.822 1.825 fft3d_ps 1201 14.6 0.565 0.578 1.789 1.800 prepare_preconditioner 11 7.9 0.000 0.000 1.761 1.764 make_preconditioner 11 8.9 0.000 0.000 1.761 1.764 fft_wrap_pw1pw2_140 487 13.2 0.088 0.092 1.743 1.756 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.853 1.684 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.650 1.677 md_write_output 11 3.9 0.063 0.995 0.106 1.673 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.622 1.623 mp_sum_dm 438 4.9 1.509 1.612 1.509 1.612 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.901 1.612 update_particle_set 20 4.0 0.000 0.000 1.492 1.592 md_output 10 3.0 0.000 0.000 0.096 1.492 potential_pw2rs 119 12.3 0.010 0.010 1.449 1.452 grid_collocate_task_list 119 9.7 1.272 1.392 1.272 1.392 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.316 1.317 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.227 1.314 apply_single 119 13.6 0.000 0.000 1.227 1.314 ot_diis_step 108 11.5 0.012 0.013 1.298 1.298 cp_fm_redistribute_end 50 14.0 0.661 1.297 0.661 1.298 cp_fm_diag_elpa_base 50 14.0 0.592 1.220 0.635 1.275 qs_energies_init_hamiltonians 11 5.9 0.002 0.006 1.221 1.221 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.129 1.139 wfi_extrapolate 11 7.9 0.001 0.001 1.119 1.120 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.808 1.108 make_images_data 4572 15.5 0.039 0.042 0.832 1.077 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.924 cp_fm_cholesky_invert 11 10.9 0.909 0.912 0.909 0.912 mp_alltoall_d11v 2130 13.8 0.788 0.888 0.788 0.888 multiply_cannon_sync_h2d 9144 15.5 0.707 0.789 0.707 0.789 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=38.548000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=565.454545, yerr=4.292989 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 739.557376E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 51.127 51.128 qs_mol_dyn_low 1 2.0 0.003 0.003 49.703 50.027 qs_forces 11 3.9 0.002 0.002 48.189 48.190 qs_energies 11 4.9 0.001 0.001 46.187 46.191 scf_env_do_scf 11 5.9 0.001 0.001 36.695 36.695 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 28.903 28.906 velocity_verlet 10 3.0 0.001 0.001 24.800 24.982 dbcsr_multiply_generic 2286 12.5 0.099 0.101 24.121 24.345 multiply_cannon 2286 13.5 0.304 0.311 19.688 21.247 multiply_cannon_loop 2286 14.5 0.344 0.348 18.444 20.072 qs_scf_new_mos 108 7.5 0.001 0.001 18.757 18.856 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.756 18.855 ot_scf_mini 108 9.5 0.002 0.002 17.687 17.784 multiply_cannon_multrec 9144 15.5 4.614 6.720 12.218 12.532 ot_mini 108 10.5 0.001 0.001 11.767 11.882 qs_ot_get_derivative 108 11.5 0.001 0.001 9.769 9.866 dbcsr_mm_accdrv_process 12550 15.8 5.786 8.958 7.484 8.988 init_scf_loop 11 6.9 0.000 0.000 7.765 7.769 rebuild_ks_matrix 119 8.3 0.000 0.000 7.417 7.562 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.416 7.562 init_scf_run 11 5.9 0.000 0.001 7.434 7.434 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.433 7.433 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.704 6.835 prepare_preconditioner 11 7.9 0.000 0.000 6.756 6.769 make_preconditioner 11 8.9 0.000 0.000 6.756 6.769 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.352 6.650 calculate_first_density_matrix 1 7.0 0.000 0.000 5.966 5.969 mp_waitall_1 94719 16.7 2.965 4.932 2.965 4.932 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.522 4.552 cp_fm_upper_to_full 72 14.2 3.160 4.507 3.160 4.507 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.291 4.294 calculate_rho_elec 119 8.7 0.118 0.121 4.291 4.293 sum_up_and_integrate 119 10.3 0.065 0.068 4.071 4.075 calculate_dm_sparse 119 9.5 0.000 0.000 4.043 4.061 integrate_v_rspace 119 11.3 0.003 0.003 4.005 4.012 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.963 3.798 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.760 3.761 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.500 3.550 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.773 3.512 apply_single 119 13.6 0.000 0.000 2.773 3.512 qs_ot_get_p 119 10.4 0.001 0.001 3.204 3.348 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.119 3.125 mp_sum_l 7207 12.9 1.662 2.876 1.662 2.876 pw_transfer 1439 11.6 0.069 0.070 2.858 2.867 acc_transpose_blocks 9144 15.5 0.038 0.039 2.716 2.863 jit_kernel_multiply 6 15.8 1.671 2.779 1.671 2.779 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.759 2.768 dbcsr_complete_redistribute 329 12.2 0.286 0.289 1.931 2.748 acc_transpose_blocks_kernels 9144 16.5 0.117 0.118 2.467 2.617 jit_kernel_transpose 5 15.6 2.350 2.501 2.350 2.501 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.629 2.432 fft3d_ps 1201 14.6 0.601 0.610 2.382 2.389 make_m2s 4572 13.5 0.038 0.038 2.232 2.370 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.324 2.333 make_images 4572 14.5 0.352 0.385 2.110 2.248 density_rs2pw 119 9.7 0.004 0.004 2.232 2.244 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.399 2.198 mp_alltoall_i22 627 13.8 1.386 2.187 1.386 2.187 grid_integrate_task_list 119 12.3 2.046 2.060 2.046 2.060 ot_diis_step 108 11.5 0.014 0.014 1.971 1.971 qs_ot_p2m_diag 50 11.0 0.043 0.043 1.946 1.947 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.784 1.785 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.703 1.753 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.674 1.674 md_write_output 11 3.9 0.100 0.795 0.196 1.560 md_output 10 3.0 0.000 0.000 0.190 1.498 grid_collocate_task_list 119 9.7 1.480 1.494 1.480 1.494 mp_sum_dm 438 4.9 1.294 1.489 1.294 1.489 rs_pw_transfer 974 11.9 0.009 0.009 1.455 1.483 potential_pw2rs 119 12.3 0.014 0.014 1.457 1.460 update_particle_set 20 4.0 0.000 0.000 1.272 1.454 cp_fm_cholesky_invert 11 10.9 1.437 1.440 1.437 1.440 wfi_extrapolate 11 7.9 0.001 0.001 1.397 1.397 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.388 1.389 cp_fm_diag_elpa_base 50 14.0 1.246 1.296 1.387 1.387 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.081 1.293 make_images_data 4572 15.5 0.043 0.045 1.021 1.205 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.131 1.151 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.120 1.142 mp_alltoall_d11v 2130 13.8 1.078 1.102 1.078 1.102 multiply_cannon_sync_h2d 9144 15.5 1.044 1.048 1.044 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.982 1.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=51.128000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=698.727273, yerr=11.217607 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 487.358464E+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 0.011 0.026 96.852 96.853 qs_mol_dyn_low 1 2.0 0.003 0.003 95.030 95.111 qs_forces 11 3.9 0.002 0.002 93.050 93.051 qs_energies 11 4.9 0.001 0.001 90.155 90.169 scf_env_do_scf 11 5.9 0.000 0.001 79.378 79.381 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 73.771 73.772 dbcsr_multiply_generic 2055 12.4 0.107 0.111 60.771 61.025 qs_scf_new_mos 99 7.5 0.000 0.001 55.279 55.476 qs_scf_loop_do_ot 99 8.5 0.000 0.001 55.279 55.475 ot_scf_mini 99 9.5 0.002 0.002 52.842 52.976 multiply_cannon 2055 13.4 0.175 0.182 48.360 51.282 multiply_cannon_loop 2055 14.4 1.558 1.593 47.405 50.215 velocity_verlet 10 3.0 0.001 0.001 45.306 45.327 ot_mini 99 10.5 0.001 0.001 34.611 34.751 qs_ot_get_derivative 99 11.5 0.001 0.001 27.751 27.893 multiply_cannon_multrec 49320 15.4 12.081 12.840 19.254 21.030 mp_waitall_1 220248 16.4 14.490 17.052 14.490 17.052 rebuild_ks_matrix 110 8.3 0.000 0.001 14.719 14.852 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.718 14.852 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.906 13.018 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 9.797 12.801 multiply_cannon_metrocomm3 49320 15.4 0.079 0.085 8.917 12.350 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 9.658 11.915 apply_single 110 13.6 0.000 0.000 9.658 11.915 multiply_cannon_sync_h2d 49320 15.4 9.881 10.667 9.881 10.667 mp_sum_l 6514 12.8 8.024 10.362 8.024 10.362 qs_ot_get_p 110 10.4 0.001 0.001 9.797 9.895 init_scf_run 11 5.9 0.000 0.001 8.722 8.722 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.722 8.722 dbcsr_mm_accdrv_process 87628 16.1 2.060 2.167 7.053 8.381 sum_up_and_integrate 110 10.3 0.036 0.043 7.192 7.205 integrate_v_rspace 110 11.3 0.003 0.003 7.155 7.177 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.984 7.061 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.720 6.859 calculate_rho_elec 110 8.6 0.021 0.026 6.720 6.859 multiply_cannon_metrocomm1 49320 15.4 0.059 0.062 3.699 6.701 ot_diis_step 99 11.5 0.006 0.006 6.564 6.564 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.457 6.488 jit_kernel_multiply 13 15.9 4.710 6.170 4.710 6.170 init_scf_loop 11 6.9 0.000 0.000 5.578 5.578 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.401 5.401 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.913 4.915 cp_fm_redistribute_end 48 14.0 4.288 4.887 4.292 4.889 calculate_dm_sparse 110 9.5 0.000 0.001 4.692 4.795 cp_fm_diag_elpa_base 48 14.0 0.591 4.737 0.594 4.769 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.623 4.627 calculate_first_density_matrix 1 7.0 0.000 0.001 4.607 4.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.226 4.272 acc_transpose_blocks 49320 15.4 0.224 0.237 3.027 4.267 rs_pw_transfer 902 11.9 0.011 0.013 3.713 4.243 density_rs2pw 110 9.6 0.004 0.005 3.512 4.059 make_m2s 4110 13.4 0.061 0.066 3.923 4.039 wfi_extrapolate 11 7.9 0.001 0.001 4.025 4.026 make_images 4110 14.4 0.177 0.190 3.827 3.946 pw_transfer 1331 11.6 0.055 0.062 3.356 3.422 grid_integrate_task_list 110 12.3 3.259 3.378 3.259 3.378 prepare_preconditioner 11 7.9 0.000 0.000 3.347 3.365 make_preconditioner 11 8.9 0.000 0.000 3.347 3.365 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.267 3.336 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.232 3.273 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.118 3.167 acc_transpose_blocks_kernels 49320 16.4 0.441 0.460 1.925 3.133 fft3d_ps 1111 14.6 0.783 0.883 2.794 2.850 fft_wrap_pw1pw2_140 451 13.1 0.172 0.193 2.759 2.833 potential_pw2rs 110 12.3 0.006 0.007 2.704 2.725 jit_kernel_transpose 5 15.6 1.485 2.683 1.485 2.683 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.534 2.570 mp_alltoall_d11v 2046 13.8 2.115 2.387 2.115 2.387 mp_waitany 14300 13.8 1.799 2.334 1.799 2.334 grid_collocate_task_list 110 9.6 2.084 2.266 2.084 2.266 mp_sum_d 3879 11.9 1.559 2.062 1.559 2.062 mp_sum_dm 438 4.9 2.006 2.051 2.006 2.051 md_write_output 11 3.9 0.011 1.037 0.023 2.018 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.953 1.987 update_particle_set 20 4.0 0.000 0.000 1.943 1.963 make_images_data 4110 15.4 0.042 0.045 1.781 1.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=96.853000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=462.727273, yerr=2.415515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 572.780544E+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 2462973. 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 0.048 0.072 83.266 83.268 qs_mol_dyn_low 1 2.0 0.003 0.004 81.563 81.826 qs_forces 11 3.9 0.002 0.002 79.235 79.237 qs_energies 11 4.9 0.001 0.004 75.894 75.899 scf_env_do_scf 11 5.9 0.001 0.001 65.811 65.814 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 58.079 58.081 dbcsr_multiply_generic 2055 12.4 0.114 0.118 47.283 47.467 multiply_cannon 2055 13.4 0.223 0.245 38.769 41.139 qs_scf_new_mos 99 7.5 0.001 0.001 40.969 41.098 qs_scf_loop_do_ot 99 8.5 0.001 0.001 40.969 41.097 multiply_cannon_loop 2055 14.4 0.932 0.956 37.542 39.896 ot_scf_mini 99 9.5 0.003 0.003 39.308 39.427 velocity_verlet 10 3.0 0.001 0.002 38.615 38.658 ot_mini 99 10.5 0.001 0.001 26.430 26.553 qs_ot_get_derivative 99 11.5 0.001 0.001 20.578 20.700 multiply_cannon_multrec 24660 15.4 7.618 9.022 16.043 18.220 mp_waitall_1 176588 16.5 12.393 16.780 12.393 16.780 multiply_cannon_metrocomm3 24660 15.4 0.069 0.071 9.720 14.577 rebuild_ks_matrix 110 8.3 0.000 0.001 13.980 14.124 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.979 14.123 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.330 12.455 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 9.630 12.208 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 8.467 11.791 apply_single 110 13.6 0.000 0.001 8.466 11.791 dbcsr_mm_accdrv_process 52282 16.1 5.857 8.101 8.265 9.420 multiply_cannon_sync_h2d 24660 15.4 7.067 8.222 7.067 8.222 init_scf_loop 11 6.9 0.001 0.005 7.697 7.700 init_scf_run 11 5.9 0.001 0.004 7.668 7.669 scf_env_initial_rho_setup 11 6.9 0.001 0.003 7.667 7.669 sum_up_and_integrate 110 10.3 0.052 0.060 6.745 6.756 integrate_v_rspace 110 11.3 0.002 0.003 6.693 6.705 mp_sum_l 6514 12.8 3.699 6.627 3.699 6.627 qs_ot_get_p 110 10.4 0.001 0.002 6.281 6.419 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.241 6.256 calculate_rho_elec 110 8.6 0.040 0.048 6.240 6.255 ot_diis_step 99 11.5 0.010 0.010 5.799 5.800 prepare_preconditioner 11 7.9 0.000 0.000 5.609 5.635 make_preconditioner 11 8.9 0.000 0.000 5.609 5.635 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.203 5.353 make_m2s 4110 13.4 0.057 0.060 4.191 4.591 make_images 4110 14.4 0.398 0.442 4.082 4.478 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.357 4.377 calculate_first_density_matrix 1 7.0 0.000 0.002 4.051 4.055 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.051 4.053 density_rs2pw 110 9.6 0.004 0.004 3.369 3.959 pw_transfer 1331 11.6 0.067 0.074 3.809 3.952 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.932 3.932 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.702 3.847 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.707 3.769 calculate_dm_sparse 110 9.5 0.001 0.001 3.645 3.676 rs_pw_transfer 902 11.9 0.012 0.014 3.026 3.614 wfi_extrapolate 11 7.9 0.001 0.001 3.523 3.523 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.383 3.385 cp_fm_redistribute_end 48 14.0 2.529 3.356 2.531 3.357 jit_kernel_multiply 9 16.3 2.058 3.333 2.058 3.333 grid_integrate_task_list 110 12.3 3.157 3.327 3.157 3.327 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.152 3.302 cp_fm_diag_elpa_base 48 14.0 0.790 3.206 0.822 3.299 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.194 3.264 fft3d_ps 1111 14.6 1.102 1.324 3.050 3.186 acc_transpose_blocks 24660 15.4 0.110 0.113 2.424 3.159 make_images_data 4110 15.4 0.046 0.050 2.368 2.775 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.074 2.660 cp_fm_cholesky_invert 11 10.9 2.636 2.644 2.636 2.644 acc_transpose_blocks_kernels 24660 16.4 0.308 0.315 1.811 2.552 potential_pw2rs 110 12.3 0.008 0.008 2.521 2.534 grid_collocate_task_list 110 9.6 2.047 2.480 2.047 2.480 jit_kernel_transpose 5 15.6 1.502 2.247 1.502 2.247 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.217 2.230 md_write_output 11 3.9 0.027 1.244 0.046 2.116 mp_sum_dm 438 4.9 2.036 2.098 2.036 2.098 mp_alltoall_d11v 2046 13.8 1.759 2.079 1.759 2.079 update_particle_set 20 4.0 0.000 0.000 1.987 2.030 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.954 1.971 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.868 1.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.817 1.833 mp_waitany 10164 13.8 1.224 1.804 1.224 1.804 multiply_cannon_metrocomm4 22605 15.4 0.071 0.076 0.780 1.800 md_output 10 3.0 0.000 0.000 0.038 1.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=83.268000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=542.181818, yerr=6.833317 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 645.521408E+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 0.031 0.056 71.297 71.298 qs_mol_dyn_low 1 2.0 0.003 0.003 70.394 70.768 qs_forces 11 3.9 0.002 0.002 68.478 68.478 qs_energies 11 4.9 0.001 0.004 65.280 65.283 scf_env_do_scf 11 5.9 0.001 0.001 55.775 55.775 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 47.353 47.353 dbcsr_multiply_generic 2055 12.4 0.107 0.110 36.728 36.971 velocity_verlet 10 3.0 0.001 0.001 34.340 34.399 qs_scf_new_mos 99 7.5 0.001 0.001 31.672 31.762 qs_scf_loop_do_ot 99 8.5 0.001 0.001 31.672 31.761 multiply_cannon 2055 13.4 0.211 0.224 29.405 31.543 ot_scf_mini 99 9.5 0.002 0.003 30.465 30.563 multiply_cannon_loop 2055 14.4 0.619 0.638 28.253 30.504 ot_mini 99 10.5 0.001 0.001 20.520 20.618 qs_ot_get_derivative 99 11.5 0.001 0.001 16.133 16.231 mp_waitall_1 139946 16.5 10.560 14.991 10.560 14.991 multiply_cannon_multrec 16440 15.4 3.959 5.475 12.150 14.128 rebuild_ks_matrix 110 8.3 0.000 0.001 12.455 12.572 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.455 12.572 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 7.812 12.236 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.985 11.092 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.604 9.496 dbcsr_mm_accdrv_process 34862 16.1 6.669 8.151 8.046 9.093 init_scf_loop 11 6.9 0.001 0.003 8.389 8.389 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.219 7.334 apply_single 110 13.6 0.000 0.000 6.219 7.334 init_scf_run 11 5.9 0.000 0.001 7.074 7.074 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.074 7.074 sum_up_and_integrate 110 10.3 0.060 0.061 6.589 6.607 prepare_preconditioner 11 7.9 0.000 0.000 6.571 6.588 make_preconditioner 11 8.9 0.000 0.001 6.571 6.588 integrate_v_rspace 110 11.3 0.003 0.003 6.529 6.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.941 6.290 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.021 6.028 calculate_rho_elec 110 8.6 0.058 0.059 6.020 6.028 qs_ot_get_p 110 10.4 0.001 0.001 5.184 5.313 multiply_cannon_sync_h2d 16440 15.4 3.694 4.495 3.694 4.495 ot_diis_step 99 11.5 0.010 0.011 4.361 4.361 make_m2s 4110 13.4 0.050 0.052 3.996 4.361 density_rs2pw 110 9.6 0.004 0.005 3.116 4.303 make_images 4110 14.4 0.390 0.511 3.882 4.246 calculate_first_density_matrix 1 7.0 0.000 0.002 4.023 4.025 rs_pw_transfer 902 11.9 0.010 0.011 2.663 3.839 mp_sum_l 6514 12.8 2.709 3.766 2.709 3.766 pw_transfer 1331 11.6 0.066 0.074 3.728 3.738 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.633 3.637 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.620 3.631 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.556 3.558 grid_integrate_task_list 110 12.3 3.160 3.357 3.160 3.357 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.298 3.299 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.239 3.289 calculate_dm_sparse 110 9.5 0.001 0.001 3.173 3.208 fft_wrap_pw1pw2_140 451 13.1 0.215 0.223 3.140 3.157 wfi_extrapolate 11 7.9 0.001 0.001 2.942 2.942 fft3d_ps 1111 14.6 1.087 1.096 2.918 2.930 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.789 2.790 acc_transpose_blocks 16440 15.4 0.070 0.072 2.378 2.789 cp_fm_redistribute_end 48 14.0 1.741 2.767 1.744 2.768 make_images_data 4110 15.4 0.043 0.047 2.285 2.756 cp_fm_diag_elpa_base 48 14.0 0.962 2.619 1.020 2.725 hybrid_alltoall_any 4261 16.3 0.105 0.378 2.030 2.695 cp_fm_cholesky_invert 11 10.9 2.600 2.605 2.600 2.605 grid_collocate_task_list 110 9.6 2.081 2.489 2.081 2.489 mp_waitany 17072 13.8 1.202 2.428 1.202 2.428 acc_transpose_blocks_kernels 16440 16.4 0.206 0.211 1.959 2.372 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.279 2.334 potential_pw2rs 110 12.3 0.011 0.011 2.309 2.314 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.867 2.308 jit_kernel_multiply 6 16.6 0.989 2.249 0.989 2.249 mp_alltoall_d11v 2046 13.8 1.722 2.219 1.722 2.219 mp_irecv_dv 48980 15.7 0.798 2.181 0.798 2.181 jit_kernel_transpose 5 15.6 1.752 2.165 1.752 2.165 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.144 2.157 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.180 0.924 2.096 md_write_output 11 3.9 0.030 0.936 0.064 2.004 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.967 1.968 mp_sum_dm 438 4.9 1.863 1.937 1.863 1.937 update_particle_set 20 4.0 0.000 0.000 1.829 1.889 cp_fm_upper_to_full 70 13.6 1.389 1.855 1.389 1.855 md_output 10 3.0 0.000 0.000 0.061 1.846 dbcsr_complete_redistribute 325 12.2 0.324 0.358 1.347 1.809 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.671 1.686 cp_fm_cholesky_decompose 22 10.9 1.554 1.590 1.554 1.590 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.361 1.485 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=71.298000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=610.727273, yerr=9.016055 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 718.745600E+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 0.090 0.117 76.341 76.343 qs_mol_dyn_low 1 2.0 0.003 0.003 75.375 75.704 qs_forces 11 3.9 0.002 0.004 73.552 73.552 qs_energies 11 4.9 0.001 0.005 70.127 70.132 scf_env_do_scf 11 5.9 0.001 0.001 58.744 58.747 scf_env_do_scf_inner_loop 99 6.5 0.004 0.013 46.836 46.836 velocity_verlet 10 3.0 0.001 0.001 39.550 39.624 dbcsr_multiply_generic 2055 12.4 0.115 0.118 36.773 37.046 qs_scf_new_mos 99 7.5 0.001 0.001 30.842 30.934 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.842 30.933 multiply_cannon 2055 13.4 0.242 0.258 29.615 30.565 ot_scf_mini 99 9.5 0.003 0.003 29.208 29.300 multiply_cannon_loop 2055 14.4 0.891 0.909 28.246 28.865 ot_mini 99 10.5 0.001 0.001 18.608 18.709 multiply_cannon_multrec 24660 15.4 4.423 7.609 15.669 17.364 qs_ot_get_derivative 99 11.5 0.001 0.001 14.457 14.546 dbcsr_mm_accdrv_process 52304 16.0 8.681 12.038 11.101 12.868 rebuild_ks_matrix 110 8.3 0.000 0.000 12.366 12.479 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.366 12.478 init_scf_loop 11 6.9 0.001 0.004 11.867 11.868 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.926 11.025 prepare_preconditioner 11 7.9 0.000 0.000 10.078 10.097 make_preconditioner 11 8.9 0.000 0.003 10.078 10.097 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.325 9.782 mp_waitall_1 121746 16.5 7.113 9.765 7.113 9.765 init_scf_run 11 5.9 0.000 0.001 8.594 8.594 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.594 8.594 sum_up_and_integrate 110 10.3 0.068 0.071 6.625 6.641 integrate_v_rspace 110 11.3 0.003 0.003 6.557 6.570 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.350 6.516 calculate_rho_elec 110 8.6 0.077 0.081 6.350 6.515 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.182 6.418 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 3.287 6.326 jit_kernel_multiply 12 15.9 2.090 5.810 2.090 5.810 qs_ot_get_p 110 10.4 0.001 0.001 5.629 5.762 make_m2s 4110 13.4 0.060 0.062 5.339 5.645 make_images 4110 14.4 0.576 0.697 5.200 5.502 calculate_first_density_matrix 1 7.0 0.001 0.004 5.444 5.456 calculate_dm_sparse 110 9.5 0.001 0.001 4.972 5.003 cp_fm_upper_to_full 70 13.8 3.281 4.666 3.281 4.666 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.219 4.375 apply_single 110 13.6 0.000 0.000 4.219 4.375 ot_diis_step 99 11.5 0.011 0.011 4.111 4.111 pw_transfer 1331 11.6 0.066 0.076 3.970 4.005 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.864 3.901 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.812 3.827 dbcsr_complete_redistribute 325 12.2 0.416 0.459 2.687 3.824 density_rs2pw 110 9.6 0.004 0.004 3.228 3.738 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.659 3.661 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.582 3.603 grid_integrate_task_list 110 12.3 3.269 3.459 3.269 3.459 multiply_cannon_sync_h2d 24660 15.4 3.189 3.350 3.189 3.350 fft_wrap_pw1pw2_140 451 13.1 0.202 0.212 3.307 3.347 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.298 3.338 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.330 3.330 acc_transpose_blocks 24660 15.4 0.106 0.109 2.854 3.250 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.099 3.218 fft3d_ps 1111 14.6 1.094 1.133 3.157 3.182 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.041 3.087 rs_pw_transfer 902 11.9 0.010 0.011 2.525 3.054 hybrid_alltoall_any 4261 16.3 0.120 0.460 2.421 3.040 wfi_extrapolate 11 7.9 0.001 0.001 3.014 3.014 make_images_data 4110 15.4 0.046 0.050 2.664 2.974 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.744 2.848 cp_fm_cholesky_invert 11 10.9 2.812 2.822 2.812 2.822 mp_alltoall_i22 605 13.7 1.643 2.805 1.643 2.805 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.784 2.786 cp_fm_redistribute_end 48 14.0 1.394 2.757 1.396 2.759 cp_fm_diag_elpa_base 48 14.0 1.281 2.618 1.360 2.730 acc_transpose_blocks_kernels 24660 16.4 0.302 0.307 2.211 2.604 grid_collocate_task_list 110 9.6 2.182 2.420 2.182 2.420 multiply_cannon_metrocomm1 24660 15.4 0.034 0.035 1.253 2.406 jit_kernel_transpose 5 15.6 1.909 2.298 1.909 2.298 potential_pw2rs 110 12.3 0.012 0.013 2.275 2.287 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.283 2.283 mp_alltoall_d11v 2046 13.8 1.824 2.194 1.824 2.194 md_write_output 11 3.9 0.035 0.820 0.081 1.906 mp_sum_dm 438 4.9 1.758 1.846 1.758 1.846 md_output 10 3.0 0.000 0.000 0.079 1.811 update_particle_set 20 4.0 0.000 0.000 1.718 1.793 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.724 1.755 cp_fm_cholesky_decompose 22 10.9 1.685 1.744 1.685 1.744 mp_sum_l 6514 12.8 1.148 1.705 1.148 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.698 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.593 1.691 mp_waitany 13376 13.8 1.105 1.617 1.105 1.617 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=76.343000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=677.818182, yerr=9.242375 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 829.153280E+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 0.052 0.070 65.326 65.327 qs_mol_dyn_low 1 2.0 0.003 0.003 64.332 64.792 qs_forces 11 3.9 0.002 0.002 62.629 62.630 qs_energies 11 4.9 0.001 0.001 58.908 58.914 scf_env_do_scf 11 5.9 0.001 0.001 46.704 46.704 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 38.809 38.810 velocity_verlet 10 3.0 0.001 0.001 33.555 33.659 dbcsr_multiply_generic 2055 12.4 0.105 0.107 28.928 29.048 multiply_cannon 2055 13.4 0.245 0.262 23.416 24.785 qs_scf_new_mos 99 7.5 0.001 0.001 22.797 22.852 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.796 22.851 multiply_cannon_loop 2055 14.4 0.323 0.335 22.053 22.326 ot_scf_mini 99 9.5 0.002 0.002 21.557 21.579 ot_mini 99 10.5 0.001 0.001 12.722 12.738 multiply_cannon_multrec 8220 15.4 3.617 4.958 11.306 12.686 rebuild_ks_matrix 110 8.3 0.000 0.000 12.171 12.209 qs_ks_build_kohn_sham_matrix 110 9.3 0.020 0.021 12.171 12.208 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.825 10.858 dbcsr_mm_accdrv_process 17442 15.9 5.850 8.265 7.560 9.429 mp_waitall_1 103326 16.6 6.913 9.145 6.913 9.145 init_scf_run 11 5.9 0.000 0.001 9.064 9.064 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.064 9.064 qs_ot_get_derivative 99 11.5 0.001 0.001 8.939 8.959 init_scf_loop 11 6.9 0.000 0.000 7.843 7.845 sum_up_and_integrate 110 10.3 0.079 0.081 6.627 6.639 integrate_v_rspace 110 11.3 0.003 0.003 6.547 6.559 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.447 6.501 calculate_rho_elec 110 8.6 0.115 0.116 6.447 6.501 calculate_first_density_matrix 1 7.0 0.000 0.000 6.184 6.191 prepare_preconditioner 11 7.9 0.000 0.000 6.110 6.113 make_preconditioner 11 8.9 0.000 0.000 6.110 6.113 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.704 5.778 calculate_dm_sparse 110 9.5 0.001 0.001 5.343 5.390 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.378 5.128 qs_ot_get_p 110 10.4 0.001 0.001 4.909 4.930 make_m2s 4110 13.4 0.039 0.040 4.208 4.523 make_images 4110 14.4 0.636 0.689 4.078 4.394 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.307 4.325 pw_transfer 1331 11.6 0.066 0.072 4.228 4.243 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.120 4.138 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.730 3.805 apply_single 110 13.6 0.000 0.000 3.730 3.804 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.715 3.777 ot_diis_step 99 11.5 0.012 0.012 3.759 3.759 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.585 3.589 fft_wrap_pw1pw2_140 451 13.1 0.216 0.221 3.548 3.563 density_rs2pw 110 9.6 0.004 0.004 3.186 3.562 grid_integrate_task_list 110 12.3 3.348 3.524 3.348 3.524 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.411 3.412 fft3d_ps 1111 14.6 1.144 1.174 3.364 3.381 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.282 3.283 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.048 3.057 multiply_cannon_sync_h2d 8220 15.4 2.910 2.984 2.910 2.984 cp_fm_cholesky_invert 11 10.9 2.952 2.957 2.952 2.957 make_images_data 4110 15.4 0.038 0.043 2.404 2.859 wfi_extrapolate 11 7.9 0.001 0.001 2.777 2.777 hybrid_alltoall_any 4261 16.3 0.200 0.865 2.332 2.768 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.762 2.763 cp_fm_redistribute_end 48 14.0 0.701 2.734 0.705 2.735 cp_fm_diag_elpa_base 48 14.0 1.845 2.541 2.022 2.703 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.683 2.684 jit_kernel_multiply 6 15.4 1.403 2.657 1.403 2.657 rs_pw_transfer 902 11.9 0.010 0.010 2.216 2.610 grid_collocate_task_list 110 9.6 2.277 2.547 2.277 2.547 acc_transpose_blocks 8220 15.4 0.036 0.037 2.283 2.408 potential_pw2rs 110 12.3 0.015 0.015 2.173 2.180 acc_transpose_blocks_kernels 8220 16.4 0.109 0.112 2.051 2.171 jit_kernel_transpose 5 15.6 1.942 2.059 1.942 2.059 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.768 2.006 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 1.270 2.002 mp_alltoall_d11v 2046 13.8 1.654 1.964 1.654 1.964 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.782 1.794 md_write_output 11 3.9 0.058 0.912 0.113 1.778 md_output 10 3.0 0.000 0.000 0.114 1.770 cp_fm_cholesky_decompose 22 10.9 1.720 1.741 1.720 1.741 mp_sum_dm 438 4.9 1.580 1.688 1.580 1.688 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.682 1.686 update_particle_set 20 4.0 0.000 0.000 1.554 1.658 mp_allgather_i34 2055 14.4 0.548 1.652 0.548 1.652 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.526 1.644 dbcsr_complete_redistribute 325 12.2 0.556 0.575 1.453 1.544 mp_waitany 9240 13.8 1.054 1.477 1.054 1.477 qs_create_task_list 11 7.9 0.000 0.001 1.229 1.332 generate_qs_task_list 11 8.9 0.379 0.446 1.228 1.332 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=65.327000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=774.909091, yerr=12.442263 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 1.355579E+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 0.083 0.086 98.179 98.183 qs_mol_dyn_low 1 2.0 0.003 0.003 97.026 97.138 qs_forces 11 3.9 0.002 0.002 95.630 95.631 qs_energies 11 4.9 0.001 0.001 91.442 91.444 scf_env_do_scf 11 5.9 0.001 0.001 77.329 77.329 velocity_verlet 10 3.0 0.001 0.001 58.147 58.318 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.549 48.550 dbcsr_multiply_generic 2055 12.4 0.119 0.121 35.881 36.037 qs_scf_new_mos 99 7.5 0.001 0.001 29.461 29.541 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.460 29.540 multiply_cannon 2055 13.4 0.342 0.361 28.017 28.977 init_scf_loop 11 6.9 0.000 0.000 28.708 28.711 ot_scf_mini 99 9.5 0.002 0.002 27.716 27.791 multiply_cannon_loop 2055 14.4 0.342 0.344 26.245 27.319 prepare_preconditioner 11 7.9 0.000 0.000 26.603 26.615 make_preconditioner 11 8.9 0.000 0.000 26.603 26.615 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.796 26.073 cp_fm_upper_to_full 70 14.2 12.704 18.223 12.704 18.223 ot_mini 99 10.5 0.001 0.001 16.985 17.055 rebuild_ks_matrix 110 8.3 0.001 0.001 14.438 14.518 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.438 14.517 multiply_cannon_multrec 8220 15.4 5.109 5.341 13.041 13.289 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.073 13.144 qs_ot_get_derivative 99 11.5 0.001 0.001 12.322 12.400 dbcsr_complete_redistribute 325 12.2 1.023 1.076 7.407 10.652 mp_waitall_1 84994 16.7 8.823 10.211 8.823 10.211 init_scf_run 11 5.9 0.000 0.001 9.816 9.816 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.816 9.816 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.353 9.606 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.791 9.026 mp_alltoall_i22 605 13.7 5.438 8.670 5.438 8.670 dbcsr_mm_accdrv_process 11614 15.7 3.878 4.229 7.790 8.130 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.877 7.909 calculate_rho_elec 110 8.6 0.227 0.227 7.876 7.908 sum_up_and_integrate 110 10.3 0.150 0.152 7.515 7.527 integrate_v_rspace 110 11.3 0.004 0.004 7.365 7.375 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.985 7.083 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.561 6.948 apply_single 110 13.6 0.000 0.000 5.561 6.948 calculate_first_density_matrix 1 7.0 0.000 0.000 6.315 6.321 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.504 5.798 make_m2s 4110 13.4 0.043 0.044 5.232 5.742 qs_ot_get_p 110 10.4 0.001 0.001 5.544 5.633 make_images 4110 14.4 0.875 0.924 5.044 5.554 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.491 5.493 cp_fm_cholesky_invert 11 10.9 5.470 5.475 5.470 5.475 pw_transfer 1331 11.6 0.075 0.076 5.383 5.387 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.266 5.269 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.956 4.985 ot_diis_step 99 11.5 0.015 0.016 4.638 4.639 fft_wrap_pw1pw2_140 451 13.1 0.223 0.226 4.574 4.581 calculate_dm_sparse 110 9.5 0.001 0.001 4.520 4.547 fft3d_ps 1111 14.6 1.296 1.303 4.459 4.466 jit_kernel_multiply 10 15.2 3.712 4.150 3.712 4.150 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.980 3.987 multiply_cannon_sync_h2d 8220 15.4 3.955 3.962 3.955 3.962 density_rs2pw 110 9.6 0.004 0.004 3.890 3.942 grid_integrate_task_list 110 12.3 3.674 3.743 3.674 3.743 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.704 3.705 hybrid_alltoall_any 4261 16.3 0.259 0.572 2.875 3.614 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.541 3.542 make_images_data 4110 15.4 0.042 0.044 2.867 3.502 wfi_extrapolate 11 7.9 0.001 0.001 3.370 3.370 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.071 3.088 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.951 2.951 cp_fm_diag_elpa_base 48 14.0 2.424 2.608 2.949 2.949 mp_sum_l 6514 12.8 1.747 2.910 1.747 2.910 acc_transpose_blocks 8220 15.4 0.034 0.034 2.707 2.802 grid_collocate_task_list 110 9.6 2.643 2.680 2.643 2.680 potential_pw2rs 110 12.3 0.021 0.021 2.588 2.597 acc_transpose_blocks_kernels 8220 16.4 0.109 0.110 2.473 2.568 jit_kernel_transpose 5 15.6 2.364 2.458 2.364 2.458 rs_pw_transfer 902 11.9 0.011 0.011 2.369 2.405 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.354 2.396 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.234 2.309 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.071 2.138 cp_fm_cholesky_decompose 22 10.9 2.072 2.099 2.072 2.099 mp_alltoall_d11v 2046 13.8 2.012 2.098 2.012 2.098 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.971 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=98.183000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1201.090909, yerr=68.294089 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+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 6755942624 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 617.246720E+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 434.009031E+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 3175955597216 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 2520936. 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 0.018 0.049 212.005 212.007 qs_mol_dyn_low 1 2.0 0.004 0.011 211.019 211.032 qs_forces 11 3.9 0.003 0.005 209.671 209.672 qs_energies 11 4.9 0.001 0.002 204.107 204.122 scf_env_do_scf 11 5.9 0.001 0.001 183.903 183.907 scf_env_do_scf_inner_loop 117 6.6 0.004 0.014 163.323 163.325 dbcsr_multiply_generic 2507 12.6 0.176 0.181 129.410 130.148 velocity_verlet 10 3.0 0.001 0.001 123.636 123.650 qs_scf_new_mos 117 7.6 0.001 0.001 122.467 122.764 qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.467 122.764 ot_scf_mini 117 9.6 0.003 0.003 115.900 116.173 multiply_cannon 2507 13.6 0.235 0.241 106.475 108.908 multiply_cannon_loop 2507 14.6 2.118 2.187 104.354 106.757 ot_mini 117 10.6 0.001 0.001 67.557 67.823 multiply_cannon_multrec 60168 15.6 33.082 35.203 43.442 45.272 qs_ot_get_derivative 117 11.6 0.001 0.001 42.870 43.172 rebuild_ks_matrix 128 8.3 0.001 0.001 33.686 34.216 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.686 34.215 mp_waitall_1 267128 16.5 30.039 32.994 30.039 32.994 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.269 30.759 multiply_cannon_sync_h2d 60168 15.6 27.400 29.360 27.400 29.360 qs_ot_get_p 128 10.4 0.001 0.001 26.572 26.895 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.399 25.159 apply_single 128 13.6 0.001 0.001 24.398 25.159 ot_diis_step 117 11.6 0.007 0.008 24.353 24.354 init_scf_loop 11 6.9 0.000 0.001 20.509 20.510 qs_ot_p2m_diag 83 11.4 0.077 0.091 19.932 20.010 multiply_cannon_metrocomm3 60168 15.6 0.116 0.121 16.711 19.940 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.776 19.020 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.432 17.434 init_scf_run 11 5.9 0.000 0.001 16.011 16.012 scf_env_initial_rho_setup 11 6.9 0.001 0.001 16.011 16.012 prepare_preconditioner 11 7.9 0.000 0.000 15.871 15.915 make_preconditioner 11 8.9 0.000 0.000 15.871 15.915 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.096 15.279 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.626 14.631 cp_fm_redistribute_end 83 14.4 11.568 14.557 11.579 14.559 cp_fm_diag_elpa_base 83 14.4 2.939 14.186 2.970 14.301 sum_up_and_integrate 128 10.3 0.089 0.107 14.171 14.191 integrate_v_rspace 128 11.3 0.003 0.004 14.082 14.104 make_m2s 5014 13.6 0.106 0.114 13.563 14.046 make_images 5014 14.6 0.400 0.419 13.380 13.871 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.655 13.777 calculate_rho_elec 128 8.7 0.045 0.064 13.654 13.777 dbcsr_mm_accdrv_process 124484 16.2 3.261 3.463 9.920 10.798 density_rs2pw 128 9.7 0.006 0.007 7.060 10.223 calculate_dm_sparse 128 9.5 0.001 0.001 10.042 10.138 mp_sum_l 7870 13.0 8.114 9.724 8.114 9.724 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 9.237 9.591 multiply_cannon_metrocomm1 60168 15.6 0.089 0.092 7.022 9.104 wfi_extrapolate 11 7.9 0.001 0.001 9.075 9.075 cp_fm_cholesky_invert 11 10.9 9.061 9.069 9.061 9.069 rs_pw_transfer 1046 11.9 0.016 0.019 5.672 8.842 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 8.581 8.588 pw_transfer 1547 11.6 0.077 0.097 7.818 8.052 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.753 7.862 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.755 7.856 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.611 7.851 grid_integrate_task_list 128 12.3 7.079 7.546 7.079 7.546 make_images_data 5014 15.6 0.066 0.074 6.612 7.499 hybrid_alltoall_any 5200 16.5 0.290 2.254 5.803 7.122 fft_wrap_pw1pw2_140 523 13.2 0.445 0.510 6.583 6.865 calculate_first_density_matrix 1 7.0 0.000 0.001 6.774 6.785 fft3d_ps 1291 14.7 2.104 2.883 6.398 6.563 mp_waitany 16020 13.9 2.648 5.876 2.648 5.876 grid_collocate_task_list 128 9.7 4.556 5.814 4.556 5.814 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.290 2.100 5.280 acc_transpose_blocks 60168 15.6 0.311 0.330 4.726 5.279 mp_alltoall_d11v 2415 14.1 4.005 5.099 4.005 5.099 jit_kernel_multiply 13 15.9 4.599 5.079 4.599 5.079 cp_fm_cholesky_decompose 22 10.9 4.659 4.674 4.659 4.674 potential_pw2rs 128 12.3 0.009 0.011 4.638 4.662 mp_sum_d 4469 12.2 3.558 4.532 3.558 4.532 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=212.007000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=582.818182, yerr=8.342860 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 812.834816E+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 4083 57228. MP_Allreduce 11247 947. MP_Sync 168 MP_Alltoall 1955 5616340. 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 0.063 0.065 198.855 198.856 qs_mol_dyn_low 1 2.0 0.003 0.003 197.885 197.898 qs_forces 11 3.9 0.003 0.003 196.967 196.968 qs_energies 11 4.9 0.001 0.001 190.172 190.184 scf_env_do_scf 11 5.9 0.001 0.001 170.888 170.898 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 138.088 138.090 velocity_verlet 10 3.0 0.001 0.001 120.339 120.357 dbcsr_multiply_generic 2485 12.5 0.189 0.200 102.949 104.076 qs_scf_new_mos 116 7.6 0.001 0.001 96.794 97.358 qs_scf_loop_do_ot 116 8.6 0.001 0.001 96.793 97.357 ot_scf_mini 116 9.6 0.004 0.004 92.014 92.674 multiply_cannon 2485 13.5 0.480 0.531 82.448 86.633 multiply_cannon_loop 2485 14.5 1.244 1.286 79.266 82.429 ot_mini 116 10.6 0.001 0.001 52.893 53.480 mp_waitall_1 212858 16.6 26.897 41.222 26.897 41.222 multiply_cannon_multrec 29820 15.5 21.699 26.225 33.130 38.087 rebuild_ks_matrix 127 8.3 0.001 0.001 33.244 33.799 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.244 33.798 init_scf_loop 11 6.9 0.000 0.000 32.712 32.713 qs_ot_get_derivative 116 11.6 0.001 0.002 31.064 31.708 multiply_cannon_metrocomm3 29820 15.5 0.093 0.099 18.138 31.560 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.901 30.398 prepare_preconditioner 11 7.9 0.000 0.000 28.270 28.344 make_preconditioner 11 8.9 0.000 0.000 28.270 28.344 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.960 27.519 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.665 24.043 apply_single 127 13.6 0.001 0.001 22.665 24.043 qs_ot_get_p 127 10.4 0.001 0.001 21.106 21.913 ot_diis_step 116 11.6 0.014 0.015 21.655 21.657 multiply_cannon_sync_h2d 29820 15.5 19.034 21.455 19.034 21.455 cp_fm_cholesky_invert 11 10.9 16.532 16.544 16.532 16.544 qs_ot_p2m_diag 82 11.4 0.184 0.213 16.424 16.457 make_m2s 4970 13.5 0.091 0.098 14.106 15.621 make_images 4970 14.5 1.146 1.331 13.895 15.411 cp_dbcsr_syevd 82 12.4 0.005 0.006 15.294 15.295 sum_up_and_integrate 127 10.3 0.115 0.132 14.714 14.742 integrate_v_rspace 127 11.3 0.003 0.003 14.599 14.631 init_scf_run 11 5.9 0.000 0.001 14.497 14.498 scf_env_initial_rho_setup 11 6.9 0.001 0.005 14.496 14.498 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.126 14.169 calculate_rho_elec 127 8.7 0.087 0.105 14.126 14.169 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.217 12.232 cp_fm_redistribute_end 82 14.4 7.139 12.170 7.150 12.170 cp_fm_diag_elpa_base 82 14.4 4.783 11.660 4.997 12.032 dbcsr_mm_accdrv_process 61726 16.2 5.149 6.546 10.901 11.650 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.749 11.217 multiply_cannon_metrocomm4 27335 15.5 0.092 0.105 3.754 10.618 make_images_data 4970 15.5 0.063 0.070 8.604 10.608 mp_irecv_dv 68888 16.3 3.563 10.240 3.563 10.240 density_rs2pw 127 9.7 0.006 0.007 7.466 10.018 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.443 9.940 hybrid_alltoall_any 5155 16.4 0.338 1.499 7.466 9.762 pw_transfer 1535 11.6 0.087 0.112 8.983 9.065 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.759 8.841 wfi_extrapolate 11 7.9 0.001 0.001 8.433 8.433 rs_pw_transfer 1038 11.9 0.014 0.016 5.641 8.208 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.853 7.861 fft_wrap_pw1pw2_140 519 13.2 0.470 0.527 7.739 7.841 calculate_dm_sparse 127 9.5 0.001 0.001 7.671 7.797 grid_integrate_task_list 127 12.3 7.139 7.514 7.139 7.514 mp_sum_l 7804 13.0 4.625 7.391 4.625 7.391 fft3d_ps 1281 14.7 2.731 2.898 7.138 7.175 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.962 7.142 cp_fm_cholesky_decompose 22 10.9 6.838 6.915 6.838 6.915 calculate_first_density_matrix 1 7.0 0.000 0.001 5.875 5.882 grid_collocate_task_list 127 9.7 4.667 5.788 4.667 5.788 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.264 5.346 potential_pw2rs 127 12.3 0.015 0.017 5.058 5.074 mp_waitany 11660 13.9 2.450 5.031 2.450 5.031 mp_allgather_i34 2485 14.5 1.764 4.921 1.764 4.921 mp_alltoall_d11v 2401 14.1 4.271 4.870 4.271 4.870 rs_pw_transfer_RS2PW_140 138 11.5 0.350 0.373 2.051 4.599 jit_kernel_multiply 12 15.8 2.765 4.325 2.765 4.325 mp_sum_d 4441 12.1 2.606 4.028 2.606 4.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=198.856000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=774.181818, yerr=4.549089 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 916.893696E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531083728 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.065 0.067 187.075 187.076 qs_mol_dyn_low 1 2.0 0.003 0.003 186.133 186.162 qs_forces 11 3.9 0.003 0.003 184.871 184.875 qs_energies 11 4.9 0.001 0.001 178.261 178.270 scf_env_do_scf 11 5.9 0.001 0.001 159.161 159.162 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 123.709 123.709 velocity_verlet 10 3.0 0.001 0.001 115.816 115.854 dbcsr_multiply_generic 2507 12.6 0.181 0.185 87.961 89.048 qs_scf_new_mos 117 7.6 0.001 0.001 84.146 84.450 qs_scf_loop_do_ot 117 8.6 0.001 0.001 84.145 84.449 ot_scf_mini 117 9.6 0.004 0.004 79.990 80.349 multiply_cannon 2507 13.6 0.499 0.523 67.255 71.556 multiply_cannon_loop 2507 14.6 0.859 0.888 64.260 67.409 ot_mini 117 10.6 0.001 0.001 45.575 45.936 mp_waitall_1 170520 16.6 26.779 35.960 26.779 35.960 init_scf_loop 11 6.9 0.000 0.001 35.348 35.349 rebuild_ks_matrix 128 8.3 0.001 0.001 30.968 31.405 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.968 31.404 prepare_preconditioner 11 7.9 0.000 0.000 31.258 31.300 make_preconditioner 11 8.9 0.000 0.000 31.258 31.300 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.908 30.309 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.909 28.305 multiply_cannon_multrec 20056 15.6 13.513 16.714 24.749 27.880 qs_ot_get_derivative 117 11.6 0.001 0.002 25.810 26.168 multiply_cannon_metrocomm3 20056 15.6 0.060 0.064 16.660 25.868 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.750 22.053 apply_single 128 13.6 0.001 0.001 20.749 22.053 qs_ot_get_p 128 10.4 0.001 0.001 19.838 20.286 ot_diis_step 117 11.6 0.018 0.018 19.661 19.662 multiply_cannon_sync_h2d 20056 15.6 14.284 15.945 14.284 15.945 qs_ot_p2m_diag 83 11.4 0.265 0.271 15.635 15.643 make_m2s 5014 13.6 0.082 0.087 14.893 15.637 make_images 5014 14.6 1.164 1.249 14.658 15.395 sum_up_and_integrate 128 10.3 0.134 0.144 14.855 14.883 integrate_v_rspace 128 11.3 0.003 0.004 14.721 14.750 cp_fm_cholesky_invert 11 10.9 14.645 14.654 14.645 14.654 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.624 14.625 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.490 14.523 calculate_rho_elec 128 8.7 0.132 0.147 14.490 14.523 init_scf_run 11 5.9 0.000 0.001 14.059 14.059 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.059 14.059 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.463 11.464 cp_fm_redistribute_end 83 14.4 4.337 11.405 4.352 11.407 cp_fm_diag_elpa_base 83 14.4 6.625 10.808 7.032 11.285 dbcsr_mm_accdrv_process 41502 16.2 6.490 8.296 10.691 11.248 make_images_data 5014 15.6 0.060 0.067 9.236 10.305 hybrid_alltoall_any 5200 16.5 0.435 1.986 8.035 9.507 pw_transfer 1547 11.6 0.087 0.110 9.194 9.305 multiply_cannon_metrocomm4 17549 15.6 0.061 0.071 3.443 9.211 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.932 9.182 density_rs2pw 128 9.7 0.006 0.006 7.365 9.090 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.968 9.083 mp_irecv_dv 50230 16.2 3.322 8.960 3.322 8.960 fft_wrap_pw1pw2_140 523 13.2 0.479 0.531 7.909 8.037 grid_integrate_task_list 128 12.3 7.254 7.874 7.254 7.874 calculate_dm_sparse 128 9.5 0.001 0.001 7.683 7.781 cp_fm_cholesky_decompose 22 10.9 7.474 7.502 7.474 7.502 wfi_extrapolate 11 7.9 0.001 0.001 7.464 7.464 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.058 7.420 cp_fm_upper_to_full 105 14.5 5.744 7.404 5.744 7.404 fft3d_ps 1291 14.7 2.665 2.892 7.231 7.314 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.057 7.062 rs_pw_transfer 1046 11.9 0.014 0.014 5.262 6.953 calculate_first_density_matrix 1 7.0 0.000 0.001 6.409 6.413 dbcsr_complete_redistribute 395 12.7 1.168 1.196 4.603 6.383 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.156 6.327 mp_sum_l 7870 13.0 3.993 5.882 3.993 5.882 grid_collocate_task_list 128 9.7 4.902 5.741 4.902 5.741 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.416 5.194 potential_pw2rs 128 12.3 0.020 0.022 4.937 4.956 mp_alltoall_d11v 2415 14.1 4.387 4.929 4.387 4.929 mp_allgather_i34 2507 14.6 1.526 4.621 1.526 4.621 mp_waitany 11748 13.9 2.343 4.118 2.343 4.118 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.078 4.099 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.021 4.070 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.331 4.066 mp_alltoall_i22 716 14.1 1.928 3.841 1.928 3.841 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.754 3.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.076000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=869.454545, yerr=10.245741 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/18/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 4.353791E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.128575E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+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 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57194. MP_Allreduce 11251 1067. MP_Sync 170 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.041 196.251 196.251 qs_mol_dyn_low 1 2.0 0.003 0.003 195.329 195.344 qs_forces 11 3.9 0.002 0.003 193.956 193.963 qs_energies 11 4.9 0.001 0.001 186.725 186.737 scf_env_do_scf 11 5.9 0.001 0.001 167.049 167.055 velocity_verlet 10 3.0 0.001 0.001 127.225 127.281 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.290 120.291 dbcsr_multiply_generic 2507 12.6 0.189 0.194 83.993 84.905 qs_scf_new_mos 117 7.6 0.001 0.001 81.462 81.776 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.461 81.775 ot_scf_mini 117 9.6 0.003 0.004 76.985 77.294 multiply_cannon 2507 13.6 0.555 0.583 59.287 62.663 multiply_cannon_loop 2507 14.6 1.188 1.216 55.436 57.795 init_scf_loop 11 6.9 0.000 0.000 46.637 46.638 ot_mini 117 10.6 0.001 0.001 44.144 44.459 prepare_preconditioner 11 7.9 0.000 0.000 42.490 42.519 make_preconditioner 11 8.9 0.000 0.000 42.490 42.519 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.094 41.074 multiply_cannon_multrec 30084 15.6 14.055 19.483 28.046 32.870 rebuild_ks_matrix 128 8.3 0.001 0.001 30.244 30.607 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 30.243 30.606 mp_waitall_1 147882 16.7 18.099 27.625 18.099 27.625 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.237 27.564 qs_ot_get_derivative 117 11.6 0.001 0.002 24.436 24.750 make_m2s 5014 13.6 0.097 0.099 20.184 21.354 make_images 5014 14.6 1.946 2.253 19.886 21.058 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.164 19.758 apply_single 128 13.6 0.001 0.001 19.164 19.758 ot_diis_step 117 11.6 0.017 0.018 19.581 19.583 qs_ot_get_p 128 10.4 0.001 0.001 19.143 19.521 cp_fm_cholesky_invert 11 10.9 16.362 16.371 16.362 16.371 cp_fm_upper_to_full 105 14.7 10.976 16.283 10.976 16.283 multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 7.068 16.136 qs_ot_p2m_diag 83 11.4 0.342 0.389 14.993 15.045 sum_up_and_integrate 128 10.3 0.140 0.153 14.911 14.935 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.797 14.849 calculate_rho_elec 128 8.7 0.175 0.190 14.796 14.848 integrate_v_rspace 128 11.3 0.003 0.004 14.770 14.800 dbcsr_mm_accdrv_process 62264 16.2 8.012 9.646 13.568 14.107 init_scf_run 11 5.9 0.000 0.001 13.806 13.807 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.805 13.807 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.722 13.723 multiply_cannon_sync_h2d 30084 15.6 11.694 13.009 11.694 13.009 make_images_data 5014 15.6 0.063 0.067 10.895 12.812 dbcsr_complete_redistribute 395 12.7 1.500 1.627 8.923 12.664 hybrid_alltoall_any 5200 16.5 0.526 2.214 9.801 11.639 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.574 11.296 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.638 10.641 cp_fm_redistribute_end 83 14.4 1.838 10.561 1.852 10.568 cp_fm_diag_elpa_base 83 14.4 8.100 9.951 8.679 10.432 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.373 9.976 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.463 9.692 pw_transfer 1547 11.6 0.088 0.108 9.550 9.629 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.321 9.408 mp_alltoall_i22 716 14.1 5.601 9.269 5.601 9.269 density_rs2pw 128 9.7 0.006 0.006 7.188 8.644 fft_wrap_pw1pw2_140 523 13.2 0.483 0.497 8.272 8.361 grid_integrate_task_list 128 12.3 7.489 7.970 7.489 7.970 cp_fm_cholesky_decompose 22 10.9 7.646 7.758 7.646 7.758 wfi_extrapolate 11 7.9 0.001 0.001 7.646 7.646 fft3d_ps 1291 14.7 2.780 2.875 7.548 7.625 calculate_dm_sparse 128 9.5 0.001 0.001 7.413 7.514 multiply_cannon_metrocomm4 25070 15.6 0.075 0.085 2.823 7.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.155 7.197 mp_irecv_dv 76098 16.2 2.678 7.066 2.678 7.066 rs_pw_transfer 1046 11.9 0.013 0.014 4.680 6.206 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.097 6.177 calculate_first_density_matrix 1 7.0 0.000 0.000 5.940 5.948 grid_collocate_task_list 128 9.7 5.075 5.723 5.075 5.723 mp_alltoall_d11v 2415 14.1 4.980 5.622 4.980 5.622 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.370 5.472 potential_pw2rs 128 12.3 0.022 0.023 4.671 4.693 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.449 4.450 jit_kernel_multiply 13 15.8 2.832 4.334 2.832 4.334 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.165 4.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=196.251000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1063.909091, yerr=19.397538 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 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 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.487368E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526746E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592214928 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.046 182.678 182.679 qs_mol_dyn_low 1 2.0 0.003 0.003 181.803 181.817 qs_forces 11 3.9 0.003 0.003 180.217 180.224 qs_energies 11 4.9 0.001 0.001 172.646 172.654 scf_env_do_scf 11 5.9 0.001 0.001 153.030 153.034 velocity_verlet 10 3.0 0.001 0.001 117.394 117.490 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 116.959 116.959 dbcsr_multiply_generic 2529 12.6 0.183 0.192 78.437 78.925 qs_scf_new_mos 118 7.6 0.001 0.001 76.584 76.695 qs_scf_loop_do_ot 118 8.6 0.001 0.001 76.583 76.695 ot_scf_mini 118 9.6 0.004 0.004 72.128 72.212 multiply_cannon 2529 13.6 0.588 0.633 58.846 63.252 multiply_cannon_loop 2529 14.6 0.452 0.460 54.097 54.988 ot_mini 118 10.6 0.001 0.001 41.496 41.587 init_scf_loop 11 6.9 0.000 0.000 35.927 35.928 mp_waitall_1 126876 16.7 26.014 33.990 26.014 33.990 prepare_preconditioner 11 7.9 0.000 0.000 31.961 31.980 make_preconditioner 11 8.9 0.000 0.000 31.961 31.980 rebuild_ks_matrix 129 8.3 0.001 0.001 30.185 30.276 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 30.185 30.276 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.885 30.165 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.433 27.509 multiply_cannon_multrec 10116 15.6 10.646 14.735 19.854 23.053 qs_ot_get_derivative 118 11.6 0.002 0.002 21.435 21.528 ot_diis_step 118 11.6 0.020 0.020 19.991 19.991 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.617 19.968 apply_single 129 13.6 0.001 0.001 19.617 19.968 multiply_cannon_metrocomm3 10116 15.6 0.023 0.024 12.522 19.480 make_m2s 5058 13.6 0.067 0.073 16.002 18.401 cp_fm_cholesky_invert 11 10.9 18.315 18.320 18.315 18.320 make_images 5058 14.6 2.318 2.652 15.692 18.089 qs_ot_get_p 129 10.4 0.001 0.001 17.679 17.806 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.596 15.644 calculate_rho_elec 129 8.7 0.260 0.270 15.595 15.644 sum_up_and_integrate 129 10.3 0.181 0.191 15.237 15.281 integrate_v_rspace 129 11.3 0.004 0.004 15.055 15.107 qs_ot_p2m_diag 84 11.4 0.501 0.507 13.991 14.008 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.845 12.848 init_scf_run 11 5.9 0.000 0.001 12.842 12.842 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.842 12.842 multiply_cannon_sync_h2d 10116 15.6 11.758 12.227 11.758 12.227 make_images_data 5058 15.6 0.053 0.059 9.706 12.176 hybrid_alltoall_any 5245 16.5 0.846 3.865 9.552 11.972 pw_transfer 1559 11.6 0.087 0.097 9.905 9.945 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.757 9.769 cp_fm_diag_elpa_base 84 14.4 9.513 9.585 9.747 9.759 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.679 9.727 dbcsr_mm_accdrv_process 20934 16.1 3.412 4.653 8.832 9.651 fft_wrap_pw1pw2_140 527 13.2 0.500 0.521 8.534 8.582 grid_integrate_task_list 129 12.3 7.804 8.195 7.804 8.195 cp_fm_cholesky_decompose 22 10.9 8.006 8.126 8.006 8.126 qs_ot_get_derivative_diag 78 12.4 0.003 0.003 7.988 8.053 density_rs2pw 129 9.7 0.005 0.006 7.086 7.962 fft3d_ps 1301 14.7 2.731 2.820 7.823 7.844 mp_allgather_i34 2529 14.6 2.948 7.501 2.948 7.501 wfi_extrapolate 11 7.9 0.001 0.001 7.419 7.419 multiply_cannon_metrocomm1 10116 15.6 0.029 0.029 4.537 7.415 calculate_dm_sparse 129 9.5 0.001 0.001 7.262 7.356 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.427 6.433 grid_collocate_task_list 129 9.7 5.436 6.096 5.436 6.096 mp_alltoall_d11v 2429 14.1 4.911 5.777 4.911 5.777 dbcsr_complete_redistribute 397 12.7 2.120 2.188 5.053 5.491 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.369 5.400 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.296 5.297 calculate_first_density_matrix 1 7.0 0.000 0.000 5.205 5.214 rs_pw_transfer 1054 12.0 0.012 0.013 4.166 5.069 potential_pw2rs 129 12.3 0.027 0.028 4.628 4.640 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.542 4.592 multiply_cannon_metrocomm4 7587 15.6 0.024 0.027 1.860 4.199 mp_irecv_dv 29102 15.9 1.824 4.124 1.824 4.124 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.551 3.857 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.752 3.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.665 3.679 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.317 3.656 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=182.679000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1392.272727, yerr=46.946954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022287360 0.0% 0.0% 100.0% flops 32 x 32 x 32 1939177734144 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957880770560 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544039424 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 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 11444704358400 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019205160960 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019205160960 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.811670E+12 0.0% 0.0% 100.0% flops max/rank 11.608291E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705733472 0.0% 0.0% 100.0% number of processed stacks 1950384 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.2 marketing flops 143.522775E+12 ------------------------------------------------------------------------------- # multiplications 2492 max memory usage/rank 2.920735E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99680 MPI messages size (bytes): total size 1.127657E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.312769E+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 45048 34980495360 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716109184752 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4023 58842. MP_Allreduce 11054 1513. MP_Sync 88 MP_Alltoall 1700 36954247. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.082 311.382 311.388 qs_mol_dyn_low 1 2.0 0.003 0.003 310.279 310.409 qs_forces 11 3.9 0.003 0.003 309.601 309.604 qs_energies 11 4.9 0.001 0.001 300.258 300.269 scf_env_do_scf 11 5.9 0.001 0.001 274.950 274.965 velocity_verlet 10 3.0 0.001 0.002 215.811 215.890 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 149.880 149.882 init_scf_loop 11 6.9 0.000 0.000 124.812 124.816 prepare_preconditioner 11 7.9 0.000 0.000 119.529 119.552 make_preconditioner 11 8.9 0.000 0.000 119.529 119.552 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.832 116.646 qs_scf_new_mos 116 7.6 0.001 0.001 98.274 98.333 qs_scf_loop_do_ot 116 8.6 0.001 0.001 98.274 98.332 dbcsr_multiply_generic 2492 12.5 0.210 0.217 93.846 94.173 ot_scf_mini 116 9.6 0.004 0.004 93.534 93.577 cp_fm_upper_to_full 106 14.8 53.061 75.694 53.061 75.694 multiply_cannon 2492 13.5 0.696 0.730 67.805 68.885 multiply_cannon_loop 2492 14.5 0.472 0.480 63.953 65.013 ot_mini 116 10.6 0.001 0.001 52.375 52.442 dbcsr_complete_redistribute 397 12.7 3.968 4.020 29.330 42.580 copy_fm_to_dbcsr 210 11.7 0.002 0.002 25.963 39.139 rebuild_ks_matrix 127 8.3 0.001 0.001 38.483 38.551 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.482 38.551 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.650 36.671 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.419 35.485 mp_waitall_1 103048 16.8 31.272 34.901 31.272 34.901 mp_alltoall_i22 716 14.1 21.499 34.591 21.499 34.591 cp_fm_cholesky_invert 11 10.9 33.593 33.599 33.593 33.599 qs_ot_get_derivative 116 11.6 0.002 0.002 32.220 32.259 qs_ot_get_p 127 10.4 0.001 0.001 25.845 25.947 multiply_cannon_multrec 9968 15.5 11.184 14.346 22.151 23.335 multiply_cannon_metrocomm3 9968 15.5 0.024 0.024 21.497 23.197 qs_ot_p2m_diag 84 11.4 0.888 0.893 21.862 21.894 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.825 21.245 apply_single 127 13.6 0.001 0.001 20.825 21.245 make_m2s 4984 13.5 0.076 0.080 20.072 21.183 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.682 20.763 calculate_rho_elec 127 8.7 0.479 0.480 20.682 20.763 make_images 4984 14.5 3.748 3.852 19.596 20.711 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.112 20.115 ot_diis_step 116 11.6 0.022 0.022 20.110 20.110 sum_up_and_integrate 127 10.3 0.318 0.320 19.765 19.839 integrate_v_rspace 127 11.3 0.004 0.004 19.447 19.521 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.880 16.882 cp_fm_diag_elpa_base 84 14.4 12.493 14.104 16.875 16.876 multiply_cannon_sync_h2d 9968 15.5 15.537 15.551 15.537 15.551 init_scf_run 11 5.9 0.000 0.001 15.226 15.227 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.226 15.226 dbcsr_mm_accdrv_process 20618 16.0 5.766 9.446 10.729 14.074 hybrid_alltoall_any 5171 16.4 1.292 3.018 10.982 13.066 make_images_data 4984 15.5 0.060 0.063 10.814 12.826 pw_transfer 1535 11.6 0.093 0.094 12.242 12.251 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.008 12.017 fft_wrap_pw1pw2_140 519 13.2 0.537 0.538 10.651 10.658 qs_ot_get_derivative_taylor 38 13.0 0.001 0.001 8.851 10.582 fft3d_ps 1281 14.7 2.719 2.727 10.064 10.076 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.510 9.528 mp_alltoall_d11v 2413 14.1 8.235 9.264 8.235 9.264 wfi_extrapolate 11 7.9 0.001 0.001 9.181 9.181 cp_fm_cholesky_decompose 22 10.9 8.960 9.030 8.960 9.030 grid_integrate_task_list 127 12.3 8.512 8.673 8.512 8.673 density_rs2pw 127 9.7 0.005 0.005 8.332 8.465 calculate_dm_sparse 127 9.5 0.001 0.001 8.071 8.121 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.084 8.085 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.785 7.848 grid_collocate_task_list 127 9.7 6.315 6.344 6.315 6.344 rs_scatter_matrices 138 9.7 3.634 4.528 6.017 6.286 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=311.388000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2605.636364, yerr=167.245205 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 1.245381E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.033 88.789 88.790 qs_energies 1 2.0 0.000 0.000 86.488 86.494 ls_scf 1 3.0 0.000 0.000 85.574 85.580 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.286 74.462 multiply_cannon 111 7.7 0.018 0.021 57.295 58.632 multiply_cannon_loop 111 8.7 0.212 0.227 53.850 55.249 ls_scf_main 1 4.0 0.000 0.000 52.584 52.585 density_matrix_trs4 2 5.0 0.002 0.003 46.788 46.892 ls_scf_init_scf 1 4.0 0.000 0.000 29.914 29.916 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.788 28.854 mp_waitall_1 11031 10.9 23.223 26.566 23.223 26.566 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.071 26.094 multiply_cannon_multrec 2664 9.7 8.155 8.986 15.685 17.548 multiply_cannon_sync_h2d 2664 9.7 13.689 16.008 13.689 16.008 make_m2s 222 7.7 0.008 0.011 13.176 13.680 make_images 222 8.7 0.098 0.108 13.154 13.660 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 10.040 12.188 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.775 8.538 make_images_data 222 9.7 0.004 0.005 7.736 8.386 dbcsr_mm_accdrv_process 4760 10.4 0.505 0.611 7.149 8.186 hybrid_alltoall_any 227 10.6 0.215 1.819 6.516 8.128 dbcsr_mm_accdrv_process_sort 4760 11.4 6.220 7.139 6.220 7.139 calculate_norms 4752 9.8 5.527 6.211 5.527 6.211 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.728 5.866 mp_sum_l 807 5.4 3.282 4.557 3.282 4.557 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.061 3.541 mp_irecv_dv 6231 10.9 2.043 3.508 2.043 3.508 make_images_sizes 222 9.7 0.000 0.000 0.832 3.483 mp_alltoall_i44 222 10.7 0.831 3.483 0.831 3.483 arnoldi_extremal 4 6.8 0.000 0.000 3.298 3.322 arnoldi_normal_ev 4 7.8 0.001 0.003 3.298 3.322 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.308 3.266 build_subspace 16 8.4 0.009 0.013 3.203 3.205 ls_scf_post 1 4.0 0.000 0.000 3.075 3.080 ls_scf_store_result 1 5.0 0.000 0.000 2.891 2.932 dbcsr_special_finalize 555 9.7 0.005 0.006 2.254 2.787 dbcsr_merge_single_wm 555 10.7 0.455 0.594 2.246 2.779 make_images_pack 222 9.7 2.209 2.615 2.211 2.617 dbcsr_matrix_vector_mult 304 9.0 0.005 0.013 2.321 2.556 dbcsr_sort_data 658 11.4 2.050 2.524 2.050 2.524 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.456 2.068 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.310 2.424 buffer_matrices_ensure_size 222 8.7 1.739 2.073 1.739 2.073 compute_matrix_preconditioner 1 6.0 0.000 0.001 1.990 1.994 create_qs_kind_set 1 2.0 0.000 0.001 1.928 1.933 read_qs_kind 2 3.0 0.030 1.897 1.928 1.933 parser_read_line 3036 4.0 0.002 0.003 1.897 1.923 parser_read_line_low 5 5.0 0.002 0.009 1.895 1.922 broadcast_input_information 5 6.0 0.012 0.012 1.893 1.920 mp_bcast_i 106 2.9 1.876 1.903 1.876 1.903 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.792 1.793 rebuild_ks_matrix 3 7.3 0.000 0.000 1.782 1.784 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.782 1.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=88.790000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1127.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 2.086212E+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 0.036 0.056 93.917 93.926 qs_energies 1 2.0 0.000 0.000 92.749 92.754 ls_scf 1 3.0 0.000 0.000 91.437 91.444 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.231 77.639 multiply_cannon 111 7.7 0.028 0.042 54.559 58.590 ls_scf_main 1 4.0 0.000 0.000 55.670 55.674 multiply_cannon_loop 111 8.7 0.116 0.122 51.285 54.842 density_matrix_trs4 2 5.0 0.002 0.003 49.792 50.009 ls_scf_init_scf 1 4.0 0.000 0.000 32.284 32.285 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.055 31.176 mp_waitall_1 9105 10.9 21.937 30.545 21.937 30.545 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.155 28.170 multiply_cannon_multrec 1332 9.7 13.165 16.473 22.614 27.147 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 12.148 21.079 make_m2s 222 7.7 0.006 0.008 15.591 16.344 make_images 222 8.7 1.581 1.939 15.560 16.314 dbcsr_mm_accdrv_process 4041 10.4 0.388 0.851 9.049 10.474 make_images_data 222 9.7 0.004 0.004 8.968 9.971 dbcsr_mm_accdrv_process_sort 4041 11.4 8.417 9.918 8.417 9.918 hybrid_alltoall_any 227 10.6 0.519 2.421 8.426 9.505 mp_sum_l 807 5.4 5.826 9.281 5.826 9.281 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.213 7.822 mp_irecv_dv 3311 11.0 3.194 7.771 3.194 7.771 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.517 7.294 calculate_norms 2376 9.8 5.996 6.660 5.996 6.660 multiply_cannon_sync_h2d 1332 9.7 4.823 6.283 4.823 6.283 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.481 5.696 arnoldi_extremal 4 6.8 0.000 0.000 4.673 4.696 arnoldi_normal_ev 4 7.8 0.001 0.005 4.673 4.696 build_subspace 16 8.4 0.014 0.021 4.419 4.422 ls_scf_post 1 4.0 0.000 0.000 3.484 3.490 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.173 3.408 ls_scf_store_result 1 5.0 0.000 0.000 3.232 3.298 dbcsr_matrix_vector_mult_local 304 10.0 2.770 3.261 2.772 3.263 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.451 3.182 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.619 2.698 mp_allgather_i34 111 8.7 0.973 2.465 0.973 2.465 make_images_pack 222 9.7 2.040 2.451 2.042 2.453 dbcsr_sort_data 436 11.2 1.835 2.085 1.835 2.085 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.889 1.891 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.926000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 2.691019E+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 0.100 0.144 97.555 97.557 qs_energies 1 2.0 0.000 0.003 96.345 96.351 ls_scf 1 3.0 0.003 0.011 94.935 94.943 dbcsr_multiply_generic 111 6.7 0.016 0.019 79.187 79.486 multiply_cannon 111 7.7 0.040 0.095 54.849 58.784 ls_scf_main 1 4.0 0.000 0.001 58.351 58.358 multiply_cannon_loop 111 8.7 0.100 0.105 51.268 55.063 density_matrix_trs4 2 5.0 0.003 0.021 52.127 52.280 mp_waitall_1 7281 11.0 24.962 34.504 24.962 34.504 ls_scf_init_scf 1 4.0 0.001 0.004 32.981 32.983 ls_scf_init_matrix_S 1 5.0 0.008 0.060 31.717 31.785 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.391 28.409 multiply_cannon_multrec 888 9.7 12.614 15.555 21.462 25.015 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.951 23.497 make_m2s 222 7.7 0.006 0.007 17.134 18.398 make_images 222 8.7 1.980 2.306 17.096 18.358 make_images_data 222 9.7 0.003 0.004 9.808 10.783 hybrid_alltoall_any 227 10.6 0.620 2.849 9.492 10.717 dbcsr_mm_accdrv_process 3754 10.4 0.327 0.817 8.361 9.588 mp_sum_l 807 5.4 5.642 8.865 5.642 8.865 dbcsr_mm_accdrv_process_sort 3754 11.4 7.688 8.838 7.688 8.838 multiply_cannon_sync_h2d 888 9.7 6.127 7.450 6.127 7.450 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.187 6.905 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.446 6.900 mp_irecv_dv 2335 11.1 2.431 6.856 2.431 6.856 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.825 6.306 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.808 6.065 arnoldi_extremal 4 6.8 0.000 0.002 5.121 5.142 arnoldi_normal_ev 4 7.8 0.002 0.009 5.120 5.142 build_subspace 16 8.4 0.014 0.021 4.816 4.826 calculate_norms 1584 9.8 4.271 4.611 4.271 4.611 mp_allgather_i34 111 8.7 1.421 3.893 1.421 3.893 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.474 3.800 ls_scf_post 1 4.0 0.002 0.008 3.600 3.608 dbcsr_matrix_vector_mult_local 304 10.0 3.037 3.602 3.039 3.604 ls_scf_store_result 1 5.0 0.000 0.000 3.288 3.376 ls_scf_dm_to_ks 2 5.0 0.002 0.021 2.865 2.977 make_images_sizes 222 9.7 0.000 0.000 1.003 2.269 mp_alltoall_i44 222 10.7 1.002 2.268 1.002 2.268 make_images_pack 222 9.7 1.820 2.139 1.823 2.142 dbcsr_sort_data 325 11.1 1.872 2.085 1.872 2.085 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.000 2.007 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.979 1.980 rebuild_ks_matrix 3 7.3 0.000 0.000 1.960 1.962 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.960 1.962 dbcsr_data_release 9322 10.9 1.322 1.959 1.322 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=97.557000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 3.429761E+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 0.034 0.048 99.332 99.333 qs_energies 1 2.0 0.000 0.000 98.140 98.147 ls_scf 1 3.0 0.000 0.001 96.475 96.483 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.768 80.010 ls_scf_main 1 4.0 0.000 0.000 58.898 58.899 multiply_cannon 111 7.7 0.062 0.157 52.538 56.966 density_matrix_trs4 2 5.0 0.002 0.003 52.363 52.482 multiply_cannon_loop 111 8.7 0.115 0.127 47.460 50.581 ls_scf_init_scf 1 4.0 0.000 0.001 34.356 34.358 ls_scf_init_matrix_S 1 5.0 0.000 0.002 33.121 33.194 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.004 30.014 mp_waitall_1 6369 11.0 22.874 30.002 22.874 30.002 multiply_cannon_multrec 1332 9.7 14.171 17.469 22.309 25.032 make_m2s 222 7.7 0.007 0.008 21.237 22.654 make_images 222 8.7 3.143 3.599 21.187 22.605 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.289 16.974 make_images_data 222 9.7 0.004 0.004 11.819 13.672 hybrid_alltoall_any 227 10.6 0.801 3.811 11.099 12.845 dbcsr_mm_accdrv_process 3641 10.4 0.292 0.817 7.765 9.227 dbcsr_mm_accdrv_process_sort 3641 11.4 7.130 8.597 7.130 8.597 mp_sum_l 807 5.4 4.408 8.061 4.408 8.061 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.282 6.333 multiply_cannon_sync_h2d 1332 9.7 5.513 6.116 5.513 6.116 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.093 6.061 mp_irecv_dv 3229 10.9 2.071 6.016 2.071 6.016 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.598 5.657 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.190 5.385 arnoldi_extremal 4 6.8 0.000 0.000 5.202 5.214 arnoldi_normal_ev 4 7.8 0.001 0.005 5.201 5.214 build_subspace 16 8.4 0.014 0.021 4.869 4.876 calculate_norms 2376 9.8 4.207 4.569 4.207 4.569 mp_allgather_i34 111 8.7 2.195 4.538 2.195 4.538 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.615 3.894 dbcsr_matrix_vector_mult_local 304 10.0 3.213 3.711 3.215 3.713 dbcsr_sort_data 658 11.4 3.045 3.449 3.045 3.449 dbcsr_special_finalize 555 9.7 0.006 0.007 2.771 3.241 dbcsr_merge_single_wm 555 10.7 0.524 0.673 2.763 3.233 ls_scf_post 1 4.0 0.000 0.001 3.221 3.227 ls_scf_dm_to_ks 2 5.0 0.000 0.010 3.060 3.104 ls_scf_store_result 1 5.0 0.000 0.000 2.964 3.021 dbcsr_data_release 10477 10.7 1.580 2.365 1.580 2.365 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.333000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2680.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 4.605903E+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 0.094 0.098 102.234 102.235 qs_energies 1 2.0 0.000 0.000 100.836 100.842 ls_scf 1 3.0 0.000 0.000 98.900 98.911 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.476 79.684 ls_scf_main 1 4.0 0.000 0.000 62.703 62.704 multiply_cannon 111 7.7 0.083 0.151 56.372 61.682 density_matrix_trs4 2 5.0 0.002 0.003 54.820 54.903 multiply_cannon_loop 111 8.7 0.069 0.075 51.943 53.579 ls_scf_init_scf 1 4.0 0.000 0.000 32.535 32.541 mp_waitall_1 5436 11.0 27.039 31.421 27.039 31.421 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.072 31.129 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.379 28.386 multiply_cannon_multrec 444 9.7 14.022 16.714 21.365 23.600 make_m2s 222 7.7 0.004 0.005 18.052 20.428 make_images 222 8.7 3.722 4.438 17.991 20.368 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.149 16.842 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.504 13.883 make_images_data 222 9.7 0.003 0.004 10.184 12.614 hybrid_alltoall_any 227 10.6 0.787 3.775 9.849 12.466 dbcsr_mm_accdrv_process 3003 10.4 0.295 0.693 7.048 8.203 multiply_cannon_sync_h2d 444 9.7 6.577 7.828 6.577 7.828 dbcsr_mm_accdrv_process_sort 3003 11.4 6.426 7.544 6.426 7.544 mp_allgather_i34 111 8.7 2.660 7.071 2.660 7.071 arnoldi_extremal 4 6.8 0.000 0.000 5.779 5.789 arnoldi_normal_ev 4 7.8 0.002 0.005 5.779 5.789 build_subspace 16 8.4 0.015 0.020 5.395 5.407 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.137 5.274 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.645 4.387 mp_irecv_dv 1241 11.2 1.628 4.370 1.628 4.370 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.120 4.313 mp_sum_l 807 5.4 3.105 4.256 3.105 4.256 dbcsr_matrix_vector_mult_local 304 10.0 3.646 4.106 3.648 4.108 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.746 3.818 make_images_sizes 222 9.7 0.000 0.000 1.210 3.682 mp_alltoall_i44 222 10.7 1.210 3.682 1.210 3.682 calculate_norms 792 9.8 3.551 3.668 3.551 3.668 ls_scf_post 1 4.0 0.000 0.000 3.661 3.666 ls_scf_store_result 1 5.0 0.000 0.000 3.436 3.474 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.041 3.064 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.356 2.358 rebuild_ks_matrix 3 7.3 0.000 0.000 2.324 2.325 qs_ks_build_kohn_sham_matrix 3 8.3 0.052 0.052 2.324 2.325 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.286 dbcsr_merge_all 275 8.9 0.474 0.537 2.047 2.121 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=102.235000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3656.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f8cade4092308d970e75a595f954ca9daf12e0fe_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 8.778809E+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 0.127 0.139 111.109 111.111 qs_energies 1 2.0 0.000 0.000 109.112 109.130 ls_scf 1 3.0 0.000 0.000 106.153 106.171 dbcsr_multiply_generic 111 6.7 0.024 0.026 79.136 79.241 ls_scf_main 1 4.0 0.000 0.000 66.264 66.266 density_matrix_trs4 2 5.0 0.002 0.003 56.461 56.513 multiply_cannon 111 7.7 0.174 0.311 50.998 52.809 multiply_cannon_loop 111 8.7 0.068 0.070 47.546 48.644 ls_scf_init_scf 1 4.0 0.000 0.000 36.195 36.195 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.515 34.533 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.087 31.097 mp_waitall_1 4527 11.1 22.504 26.121 22.504 26.121 make_m2s 222 7.7 0.005 0.005 24.004 24.992 make_images 222 8.7 4.597 5.006 23.898 24.884 multiply_cannon_multrec 444 9.7 17.898 18.531 22.813 23.415 make_images_data 222 9.7 0.003 0.003 13.210 15.629 hybrid_alltoall_any 227 10.6 1.658 3.631 13.027 15.627 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.582 11.638 multiply_cannon_sync_h2d 444 9.7 8.844 8.882 8.844 8.882 arnoldi_extremal 4 6.8 0.000 0.000 7.224 7.234 arnoldi_normal_ev 4 7.8 0.003 0.009 7.224 7.234 build_subspace 16 8.4 0.026 0.037 6.677 6.690 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.626 5.874 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.359 5.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.249 5.344 dbcsr_matrix_vector_mult_local 304 10.0 4.928 5.188 4.931 5.190 dbcsr_mm_accdrv_process 1814 10.4 0.239 0.687 4.749 4.931 dbcsr_mm_accdrv_process_sort 1814 11.4 4.134 4.258 4.134 4.258 ls_scf_post 1 4.0 0.000 0.000 3.694 3.711 mp_allgather_i34 111 8.7 1.103 3.574 1.103 3.574 make_images_sizes 222 9.7 0.000 0.000 1.444 3.531 mp_alltoall_i44 222 10.7 1.443 3.531 1.443 3.531 ls_scf_store_result 1 5.0 0.000 0.000 3.410 3.418 calculate_norms 792 9.8 3.244 3.282 3.244 3.282 dbcsr_finalize 304 7.8 0.082 0.089 3.086 3.180 dbcsr_merge_all 275 8.9 0.893 0.917 2.872 2.961 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.928 2.928 dbcsr_complete_redistribute 5 7.6 1.438 1.476 2.771 2.906 dbcsr_data_release 12724 10.6 2.333 2.883 2.333 2.883 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.584 2.585 mp_sum_l 807 5.4 1.812 2.567 1.812 2.567 matrix_ls_to_qs 2 6.0 0.000 0.000 2.412 2.556 rebuild_ks_matrix 3 7.3 0.000 0.000 2.518 2.519 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.518 2.519 dbcsr_sort_data 325 11.1 2.440 2.517 2.440 2.517 dbcsr_new_transposed 4 7.5 0.260 0.295 2.327 2.346 dbcsr_frobenius_norm 74 6.6 2.057 2.132 2.202 2.245 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=111.111000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6901.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: f8cade4092308d970e75a595f954ca9daf12e0fe Summary: empty Status: OK