=== 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: 4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.10.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/01 job id: 43099209 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/02 job id: 43099210 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/03 job id: 43099211 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/04 job id: 43099212 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/05 job id: 43099213 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/06 job id: 43099215 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/07 job id: 43099216 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/08 job id: 43099221 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/09 job id: 43099222 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/10 job id: 43099223 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/11 job id: 43099224 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/12 job id: 43099225 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/13 job id: 43099226 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/14 job id: 43099227 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/15 job id: 43099230 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/16 job id: 43099231 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/17 job id: 43099232 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/18 job id: 43099233 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/19 job id: 43099234 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/20 job id: 43099235 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/21 job id: 43099236 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/22 job id: 43099237 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/23 job id: 43099238 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/24 job id: 43099239 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/25 job id: 43099240 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/26 job id: 43099241 --- 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/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 0.034 134.609 134.610 farming_run 1 2.0 134.028 134.033 134.581 134.584 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.450869E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.026 116.512 116.512 qs_energies 1 2.0 0.000 0.000 116.319 116.320 mp2_main 1 3.0 0.000 0.000 113.821 113.822 mp2_gpw_main 1 4.0 0.019 0.025 112.588 112.588 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 93.840 93.990 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.325 55.475 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.167 41.638 46.616 get_2c_integrals 1 6.0 0.000 0.000 37.415 38.342 integrate_v_rspace 273 8.0 0.435 0.450 25.016 29.622 pw_transfer 6555 10.6 0.373 0.394 27.467 28.056 fft_wrap_pw1pw2 5465 11.4 0.043 0.046 26.075 26.521 grid_integrate_task_list 273 9.0 20.841 25.886 20.841 25.886 fft_wrap_pw1pw2_100 2178 12.4 1.258 1.482 23.628 24.092 compute_2c_integrals 1 7.0 0.002 0.002 19.887 19.888 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.083 19.535 mp2_eri_2c_integrate_gpw 1 9.0 2.367 2.445 19.080 19.534 rpa_ri_compute_en 1 5.0 0.000 0.000 18.640 18.757 cp_fm_cholesky_decompose 12 8.2 17.563 18.484 17.563 18.484 cholesky_decomp 1 7.0 0.000 0.000 16.380 17.331 fft3d_s 5443 13.4 16.158 16.415 16.180 16.436 ao_to_mo_and_store_B_mult_1 272 7.0 10.848 15.552 10.848 15.552 calculate_wavefunction 272 8.0 5.431 5.506 12.544 13.194 rpa_num_int 1 6.0 0.000 0.000 10.619 10.619 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.583 10.615 calc_mat_Q 8 8.0 0.000 0.000 9.362 9.452 contract_S_to_Q 8 9.0 0.000 0.000 8.781 8.874 calc_potential_gpw 544 9.5 0.006 0.006 8.312 8.742 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.331 8.632 parallel_gemm_fm 14 9.1 0.000 0.000 8.366 8.426 parallel_gemm_fm_cosma 14 10.1 8.366 8.426 8.366 8.426 potential_pw2rs 545 10.0 0.107 0.109 7.732 8.379 collocate_single_gaussian 272 10.0 0.040 0.043 7.563 7.802 create_integ_mat 1 6.0 0.006 0.009 7.776 7.776 array2fm 1 7.0 0.000 0.000 6.685 7.121 pw_scatter_s 2720 13.7 4.415 4.618 4.415 4.618 pw_gather_s 2722 13.2 3.867 4.218 3.867 4.218 array2fm_buffer_send 1 8.0 2.956 3.142 2.956 3.142 pw_poisson_solve 545 10.5 1.125 1.175 2.224 2.411 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.587780, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2722.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.039 393.756 393.757 farming_run 1 2.0 393.018 393.022 393.718 393.720 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.225171E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.028 208.880 208.881 qs_energies 1 2.0 0.000 0.000 208.603 208.620 scf_env_do_scf 1 3.0 0.000 0.000 105.628 105.628 qs_ks_update_qs_env 5 5.0 0.000 0.000 104.761 104.769 rebuild_ks_matrix 4 6.0 0.000 0.000 104.760 104.767 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 104.760 104.767 hfx_ks_matrix 4 8.0 0.001 0.001 104.381 104.384 integrate_four_center 4 9.0 0.143 0.453 104.381 104.384 mp2_main 1 3.0 0.000 0.000 102.688 102.705 mp2_gpw_main 1 4.0 0.033 0.050 101.778 101.798 integrate_four_center_main 4 10.0 0.123 0.553 96.557 98.597 integrate_four_center_bin 264 11.0 96.434 98.582 96.434 98.582 init_scf_loop 1 4.0 0.000 0.000 91.465 91.465 mp2_ri_gpw_compute_in 1 5.0 0.064 0.069 74.839 75.900 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.435 55.501 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 42.066 47.332 integrate_v_rspace 95 8.0 0.398 0.569 28.436 33.517 pw_transfer 2240 10.6 0.146 0.170 29.885 30.252 ao_to_mo_and_store_B_mult_1 91 7.0 10.688 29.600 10.688 29.600 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.899 29.302 grid_integrate_task_list 95 9.0 23.723 28.986 23.723 28.986 mp2_ri_gpw_compute_en 1 5.0 0.065 0.138 26.786 28.426 fft_wrap_pw1pw2_100 730 12.4 1.270 1.472 26.644 27.033 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.850 1.923 25.062 25.073 get_2c_integrals 1 6.0 0.001 0.009 20.315 20.340 compute_2c_integrals 1 7.0 0.004 0.015 19.291 19.295 compute_2c_integrals_loop_lm 1 8.0 0.002 0.010 18.856 19.159 mp2_eri_2c_integrate_gpw 1 9.0 1.752 1.880 18.854 19.157 fft3d_s 1823 13.4 18.424 18.796 18.437 18.809 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.161 14.161 calculate_wavefunction 91 8.0 2.025 2.064 9.747 10.008 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.575 8.817 9.300 potential_pw2rs 186 10.0 0.033 0.035 8.632 9.224 local_gemm 172 8.0 8.262 8.738 8.262 8.738 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.223 8.565 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.514 8.004 8.469 calc_potential_gpw 182 9.5 0.002 0.002 7.901 8.103 collocate_single_gaussian 91 10.0 0.017 0.034 7.878 8.096 mp_sendrecv_dm3 2068 8.0 6.037 6.517 6.037 6.517 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.409 6.346 6.409 pw_gather_s 912 13.2 4.919 5.353 4.919 5.353 mp_sync 38 10.4 2.512 5.003 2.512 5.003 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.783199, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1512.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 450.768896E+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 339792. MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 50.750 50.751 qs_mol_dyn_low 1 2.0 0.003 0.005 50.520 50.528 qs_forces 11 3.9 0.002 0.002 50.396 50.398 qs_energies 11 4.9 0.001 0.002 48.944 48.968 scf_env_do_scf 11 5.9 0.000 0.001 42.924 42.924 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 40.906 40.907 dbcsr_multiply_generic 2286 12.5 0.093 0.097 32.876 33.339 qs_scf_new_mos 108 7.5 0.000 0.001 31.117 31.398 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.116 31.397 ot_scf_mini 108 9.5 0.002 0.002 29.499 29.694 multiply_cannon 2286 13.5 0.186 0.193 25.896 27.324 multiply_cannon_loop 2286 14.5 1.507 1.566 25.219 26.689 velocity_verlet 10 3.0 0.001 0.001 24.946 24.947 ot_mini 108 10.5 0.001 0.001 18.997 19.255 qs_ot_get_derivative 108 11.5 0.001 0.001 16.087 16.268 mp_waitall_1 267858 16.1 8.353 15.100 8.353 15.100 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 5.867 13.126 multiply_cannon_multrec 54864 15.5 4.248 6.571 7.766 11.295 rebuild_ks_matrix 119 8.3 0.000 0.000 7.765 7.903 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.765 7.903 multiply_cannon_sync_h2d 54864 15.5 5.913 7.640 5.913 7.640 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.864 6.989 mp_sum_l 7207 12.9 5.079 6.735 5.079 6.735 qs_ot_get_p 119 10.4 0.001 0.001 5.970 6.294 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.436 5.849 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.462 5.578 init_scf_run 11 5.9 0.000 0.001 4.817 4.818 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.817 4.817 dbcsr_mm_accdrv_process 76910 16.1 1.179 1.832 3.441 4.810 sum_up_and_integrate 119 10.3 0.012 0.015 4.415 4.423 integrate_v_rspace 119 11.3 0.002 0.002 4.403 4.413 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.909 4.019 calculate_rho_elec 119 8.7 0.011 0.016 3.909 4.019 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.367 3.434 calculate_dm_sparse 119 9.5 0.000 0.000 2.922 3.058 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.825 3.028 apply_single 119 13.6 0.000 0.000 2.825 3.028 jit_kernel_multiply 13 15.8 2.200 2.965 2.200 2.965 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 1.672 2.888 rs_pw_transfer 974 11.9 0.011 0.012 2.684 2.783 calculate_first_density_matrix 1 7.0 0.000 0.000 2.697 2.702 ot_diis_step 108 11.5 0.006 0.006 2.611 2.611 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.593 2.593 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.349 2.402 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.392 2.393 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.392 2.392 cp_fm_redistribute_end 50 14.0 2.170 2.369 2.174 2.370 cp_fm_diag_elpa_base 50 14.0 0.194 2.335 0.195 2.344 acc_transpose_blocks 54864 15.5 0.231 0.246 1.796 2.232 density_rs2pw 119 9.7 0.004 0.004 2.079 2.178 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.087 2.152 grid_integrate_task_list 119 12.3 2.002 2.119 2.002 2.119 wfi_extrapolate 11 7.9 0.001 0.001 2.063 2.063 init_scf_loop 11 6.9 0.000 0.000 2.001 2.002 mp_sum_d 4125 12.0 1.262 1.829 1.262 1.829 potential_pw2rs 119 12.3 0.004 0.004 1.816 1.825 pw_transfer 1439 11.6 0.051 0.054 1.592 1.666 make_m2s 4572 13.5 0.053 0.056 1.595 1.638 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.517 1.593 make_images 4572 14.5 0.133 0.139 1.513 1.555 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.467 1.500 mp_alltoall_d11v 2130 13.8 1.218 1.434 1.218 1.434 fft3d_ps 1201 14.6 0.355 0.459 1.296 1.362 grid_collocate_task_list 119 9.7 1.287 1.360 1.287 1.360 mp_waitany 12084 13.8 1.216 1.352 1.216 1.352 fft_wrap_pw1pw2_140 487 13.2 0.080 0.093 1.171 1.248 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.706 1.098 acc_transpose_blocks_kernels 54864 16.5 0.252 0.382 0.806 1.091 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.751000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.636364, yerr=0.481046 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.976960E+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 792578. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 38.554 38.555 qs_mol_dyn_low 1 2.0 0.003 0.003 38.267 38.274 qs_forces 11 3.9 0.002 0.002 38.152 38.161 qs_energies 11 4.9 0.018 0.021 36.477 36.487 scf_env_do_scf 11 5.9 0.000 0.001 31.478 31.479 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.041 29.042 dbcsr_multiply_generic 2286 12.5 0.099 0.103 21.774 22.140 qs_scf_new_mos 108 7.5 0.001 0.001 20.194 20.433 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.193 20.432 ot_scf_mini 108 9.5 0.002 0.003 19.291 19.461 multiply_cannon 2286 13.5 0.209 0.218 16.297 18.401 velocity_verlet 10 3.0 0.001 0.001 18.064 18.066 multiply_cannon_loop 2286 14.5 0.900 0.968 15.170 17.069 ot_mini 108 10.5 0.001 0.001 12.290 12.523 mp_waitall_1 217478 16.2 5.929 11.423 5.929 11.423 qs_ot_get_derivative 108 11.5 0.001 0.001 9.837 10.009 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.128 9.400 multiply_cannon_multrec 27432 15.5 1.981 4.367 5.896 8.833 rebuild_ks_matrix 119 8.3 0.000 0.000 7.044 7.184 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.044 7.183 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.214 6.340 dbcsr_mm_accdrv_process 47894 16.0 3.048 5.137 3.844 6.156 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.631 4.961 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.533 4.670 apply_single 119 13.6 0.000 0.000 3.533 4.670 mp_sum_l 7207 12.9 2.557 4.569 2.557 4.569 qs_ot_get_p 119 10.4 0.001 0.001 4.106 4.333 sum_up_and_integrate 119 10.3 0.025 0.028 4.098 4.106 integrate_v_rspace 119 11.3 0.002 0.002 4.073 4.081 init_scf_run 11 5.9 0.000 0.001 3.768 3.768 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.768 3.768 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.571 3.602 calculate_rho_elec 119 8.7 0.021 0.024 3.571 3.601 multiply_cannon_sync_h2d 27432 15.5 2.188 2.842 2.188 2.842 make_m2s 4572 13.5 0.052 0.054 2.474 2.713 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.667 2.686 make_images 4572 14.5 0.198 0.235 2.386 2.624 rs_pw_transfer 974 11.9 0.010 0.011 2.472 2.555 init_scf_loop 11 6.9 0.000 0.000 2.418 2.418 ot_diis_step 108 11.5 0.010 0.011 2.401 2.402 calculate_first_density_matrix 1 7.0 0.000 0.000 2.287 2.290 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.149 2.239 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.229 2.230 calculate_dm_sparse 119 9.5 0.000 0.001 2.039 2.119 density_rs2pw 119 9.7 0.004 0.004 1.925 2.000 jit_kernel_multiply 10 16.1 0.744 1.935 0.744 1.935 grid_integrate_task_list 119 12.3 1.834 1.933 1.834 1.933 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.913 1.913 cp_fm_redistribute_end 50 14.0 1.576 1.891 1.580 1.893 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.869 1.871 cp_fm_diag_elpa_base 50 14.0 0.304 1.840 0.312 1.871 potential_pw2rs 119 12.3 0.006 0.006 1.849 1.857 pw_transfer 1439 11.6 0.063 0.067 1.745 1.772 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.656 1.694 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.656 1.684 make_images_data 4572 15.5 0.045 0.052 1.144 1.572 prepare_preconditioner 11 7.9 0.000 0.000 1.524 1.550 make_preconditioner 11 8.9 0.000 0.000 1.524 1.550 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.428 1.485 acc_transpose_blocks 27432 15.5 0.108 0.113 1.187 1.485 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.990 1.461 wfi_extrapolate 11 7.9 0.001 0.001 1.432 1.432 fft3d_ps 1201 14.6 0.499 0.553 1.363 1.389 grid_collocate_task_list 119 9.7 1.243 1.347 1.243 1.347 fft_wrap_pw1pw2_140 487 13.2 0.076 0.083 1.298 1.329 mp_allgather_i34 2286 14.5 0.569 1.319 0.569 1.319 mp_alltoall_d11v 2130 13.8 1.185 1.277 1.185 1.277 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.249 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.174 1.223 mp_sum_d 4125 12.0 0.573 1.016 0.573 1.016 qs_energies_init_hamiltonians 11 5.9 0.008 0.023 0.953 0.962 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.885 0.899 acc_transpose_blocks_kernels 27432 16.5 0.181 0.268 0.657 0.863 rs_pw_transfer_PW2RS_50 119 14.3 0.591 0.610 0.745 0.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.555000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.636364, yerr=1.666391 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 519.938048E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 32.583 32.584 qs_mol_dyn_low 1 2.0 0.003 0.004 32.278 32.285 qs_forces 11 3.9 0.002 0.003 32.219 32.220 qs_energies 11 4.9 0.017 0.052 30.633 30.636 scf_env_do_scf 11 5.9 0.001 0.001 25.907 25.907 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 23.311 23.313 dbcsr_multiply_generic 2286 12.5 0.093 0.099 16.952 17.065 qs_scf_new_mos 108 7.5 0.001 0.001 15.384 15.403 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.384 15.402 velocity_verlet 10 3.0 0.001 0.001 15.177 15.179 ot_scf_mini 108 9.5 0.003 0.004 14.662 14.686 multiply_cannon 2286 13.5 0.196 0.203 13.655 14.301 multiply_cannon_loop 2286 14.5 0.635 0.662 12.870 13.559 ot_mini 108 10.5 0.001 0.001 9.360 9.397 qs_ot_get_derivative 108 11.5 0.003 0.024 7.846 7.869 multiply_cannon_multrec 18288 15.5 2.196 3.423 7.209 7.740 rebuild_ks_matrix 119 8.3 0.000 0.000 6.291 6.314 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.291 6.313 dbcsr_mm_accdrv_process 38222 16.0 4.258 5.692 4.929 5.920 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.545 5.567 mp_waitall_1 169478 16.3 3.114 4.302 3.114 4.302 sum_up_and_integrate 119 10.3 0.030 0.033 3.925 3.932 integrate_v_rspace 119 11.3 0.003 0.006 3.895 3.905 init_scf_run 11 5.9 0.000 0.001 3.455 3.455 scf_env_initial_rho_setup 11 6.9 0.001 0.004 3.455 3.455 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.684 3.301 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.237 3.244 calculate_rho_elec 119 8.7 0.030 0.032 3.237 3.243 qs_ot_get_p 119 10.4 0.001 0.001 3.110 3.136 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.547 2.603 init_scf_loop 11 6.9 0.001 0.003 2.580 2.584 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.048 2.370 apply_single 119 13.6 0.000 0.000 2.048 2.370 rs_pw_transfer 974 11.9 0.009 0.010 2.283 2.359 calculate_first_density_matrix 1 7.0 0.001 0.003 2.258 2.261 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.051 2.055 make_m2s 4572 13.5 0.044 0.045 1.773 1.900 grid_integrate_task_list 119 12.3 1.801 1.896 1.801 1.896 density_rs2pw 119 9.7 0.004 0.004 1.818 1.887 jit_kernel_multiply 10 16.5 0.619 1.857 0.619 1.857 calculate_dm_sparse 119 9.5 0.001 0.004 1.819 1.837 make_images 4572 14.5 0.189 0.202 1.689 1.813 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.783 1.784 prepare_preconditioner 11 7.9 0.000 0.000 1.778 1.780 make_preconditioner 11 8.9 0.000 0.001 1.778 1.780 potential_pw2rs 119 12.3 0.007 0.008 1.712 1.721 pw_transfer 1439 11.6 0.063 0.066 1.701 1.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.630 1.712 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.685 1.687 multiply_cannon_sync_h2d 18288 15.5 1.391 1.656 1.391 1.656 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.611 1.631 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.558 1.559 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.531 1.541 cp_fm_redistribute_end 50 14.0 1.155 1.538 1.156 1.538 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.529 1.538 cp_fm_diag_elpa_base 50 14.0 0.367 1.485 0.381 1.523 ot_diis_step 108 11.5 0.015 0.041 1.491 1.515 mp_sum_l 7207 12.9 1.143 1.479 1.143 1.479 grid_collocate_task_list 119 9.7 1.203 1.321 1.203 1.321 fft3d_ps 1201 14.6 0.506 0.523 1.298 1.320 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.276 1.295 acc_transpose_blocks 18288 15.5 0.075 0.077 1.230 1.247 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.188 1.197 wfi_extrapolate 11 7.9 0.001 0.001 1.149 1.150 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 0.995 0.996 make_images_data 4572 15.5 0.045 0.049 0.802 0.944 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.891 0.914 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.689 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.816 0.819 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.463 0.804 acc_transpose_blocks_kernels 18288 16.5 0.209 0.216 0.792 0.802 mp_alltoall_d11v 2130 13.8 0.697 0.775 0.697 0.775 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.659 0.735 cp_fm_cholesky_invert 11 10.9 0.713 0.716 0.713 0.716 mp_alltoall_z22v 1201 16.6 0.638 0.706 0.638 0.706 mp_waitany 9880 13.7 0.556 0.653 0.556 0.653 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.584000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.272727, yerr=1.212879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 543.498240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.059 35.351 35.352 qs_mol_dyn_low 1 2.0 0.003 0.003 35.093 35.100 qs_forces 11 3.9 0.002 0.002 34.716 34.717 qs_energies 11 4.9 0.003 0.010 33.026 33.030 scf_env_do_scf 11 5.9 0.001 0.001 27.339 27.341 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.898 23.899 dbcsr_multiply_generic 2286 12.5 0.100 0.106 18.616 18.715 velocity_verlet 10 3.0 0.001 0.001 17.730 17.745 qs_scf_new_mos 108 7.5 0.001 0.001 15.868 15.919 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.867 15.919 multiply_cannon 2286 13.5 0.228 0.269 15.094 15.486 ot_scf_mini 108 9.5 0.003 0.003 14.934 14.983 multiply_cannon_loop 2286 14.5 0.940 0.967 14.136 14.519 multiply_cannon_multrec 27432 15.5 2.349 3.020 9.173 9.543 ot_mini 108 10.5 0.001 0.001 9.182 9.247 dbcsr_mm_accdrv_process 47916 15.9 5.443 7.752 6.728 7.973 qs_ot_get_derivative 108 11.5 0.001 0.001 7.379 7.429 rebuild_ks_matrix 119 8.3 0.000 0.000 6.447 6.497 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.447 6.497 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.737 5.781 init_scf_run 11 5.9 0.000 0.001 4.318 4.318 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.318 4.318 sum_up_and_integrate 119 10.3 0.035 0.037 3.686 3.695 integrate_v_rspace 119 11.3 0.002 0.002 3.651 3.660 init_scf_loop 11 6.9 0.001 0.003 3.421 3.421 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.221 3.256 calculate_rho_elec 119 8.7 0.040 0.046 3.221 3.256 qs_ot_get_p 119 10.4 0.001 0.001 3.145 3.224 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.725 3.116 calculate_first_density_matrix 1 7.0 0.001 0.003 2.947 2.950 mp_waitall_1 145218 16.4 2.143 2.818 2.143 2.818 calculate_dm_sparse 119 9.5 0.001 0.001 2.668 2.728 prepare_preconditioner 11 7.9 0.000 0.000 2.539 2.546 make_preconditioner 11 8.9 0.000 0.001 2.539 2.546 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.151 2.472 jit_kernel_multiply 10 15.7 1.224 2.467 1.224 2.467 make_m2s 4572 13.5 0.054 0.056 2.159 2.309 make_images 4572 14.5 0.271 0.330 2.052 2.201 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.031 2.151 apply_single 119 13.6 0.000 0.000 2.030 2.151 rs_pw_transfer 974 11.9 0.009 0.009 1.954 2.053 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.905 1.931 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.909 1.917 grid_integrate_task_list 119 12.3 1.827 1.898 1.827 1.898 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.853 1.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.840 1.841 density_rs2pw 119 9.7 0.003 0.004 1.720 1.812 ot_diis_step 108 11.5 0.012 0.012 1.763 1.763 pw_transfer 1439 11.6 0.063 0.066 1.713 1.743 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.623 1.656 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.639 1.654 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.598 1.598 potential_pw2rs 119 12.3 0.008 0.009 1.490 1.493 acc_transpose_blocks 27432 15.5 0.110 0.113 1.447 1.465 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.368 1.369 fft_wrap_pw1pw2_140 487 13.2 0.084 0.094 1.316 1.349 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.815 1.349 cp_fm_redistribute_end 50 14.0 0.900 1.345 0.901 1.346 fft3d_ps 1201 14.6 0.532 0.585 1.304 1.332 cp_fm_diag_elpa_base 50 14.0 0.423 1.288 0.442 1.328 wfi_extrapolate 11 7.9 0.001 0.001 1.323 1.323 grid_collocate_task_list 119 9.7 1.221 1.303 1.221 1.303 mp_sum_l 7207 12.9 0.973 1.303 0.973 1.303 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.090 1.110 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.103 1.103 cp_fm_upper_to_full 72 13.5 0.788 1.093 0.788 1.093 dbcsr_complete_redistribute 329 12.2 0.126 0.168 0.780 1.057 multiply_cannon_sync_h2d 27432 15.5 1.002 1.051 1.002 1.051 make_images_data 4572 15.5 0.045 0.048 0.852 1.008 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.726 0.953 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.871 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.580 0.848 acc_transpose_blocks_kernels 27432 16.5 0.267 0.274 0.824 0.832 mp_alltoall_d11v 2130 13.8 0.705 0.807 0.705 0.807 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.801 0.807 cp_fm_cholesky_invert 11 10.9 0.765 0.768 0.765 0.768 mp_alltoall_i22 627 13.8 0.427 0.720 0.427 0.720 multiply_cannon_metrocomm1 27432 15.5 0.032 0.033 0.249 0.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.352000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=517.000000, yerr=2.891995 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 614.809600E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.027 27.965 27.966 qs_mol_dyn_low 1 2.0 0.003 0.003 27.802 27.809 qs_forces 11 3.9 0.002 0.002 27.744 27.745 qs_energies 11 4.9 0.001 0.002 26.040 26.043 scf_env_do_scf 11 5.9 0.000 0.001 21.420 21.420 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.880 18.881 velocity_verlet 10 3.0 0.001 0.001 14.416 14.418 dbcsr_multiply_generic 2286 12.5 0.092 0.095 12.244 12.393 qs_scf_new_mos 108 7.5 0.001 0.001 11.256 11.277 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.256 11.276 ot_scf_mini 108 9.5 0.002 0.002 10.576 10.601 multiply_cannon 2286 13.5 0.229 0.239 9.616 9.946 multiply_cannon_loop 2286 14.5 0.330 0.342 8.710 8.967 multiply_cannon_multrec 9144 15.5 1.584 1.828 5.733 5.939 ot_mini 108 10.5 0.001 0.001 5.889 5.921 rebuild_ks_matrix 119 8.3 0.000 0.000 5.854 5.878 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.853 5.878 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.210 5.232 qs_ot_get_derivative 108 11.5 0.001 0.001 4.610 4.637 dbcsr_mm_accdrv_process 12550 15.8 3.192 4.052 4.048 4.125 sum_up_and_integrate 119 10.3 0.037 0.041 3.616 3.623 integrate_v_rspace 119 11.3 0.002 0.003 3.578 3.586 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.215 3.223 calculate_rho_elec 119 8.7 0.059 0.061 3.215 3.222 init_scf_run 11 5.9 0.000 0.001 3.181 3.181 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.181 3.181 qs_ot_get_p 119 10.4 0.001 0.001 2.890 2.923 init_scf_loop 11 6.9 0.000 0.000 2.519 2.520 mp_waitall_1 121218 16.5 1.930 2.397 1.930 2.397 calculate_first_density_matrix 1 7.0 0.000 0.000 2.036 2.036 make_m2s 4572 13.5 0.034 0.035 1.800 1.954 grid_integrate_task_list 119 12.3 1.854 1.918 1.854 1.918 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.890 1.893 make_images 4572 14.5 0.267 0.301 1.711 1.864 rs_pw_transfer 974 11.9 0.008 0.008 1.757 1.831 prepare_preconditioner 11 7.9 0.000 0.000 1.789 1.793 make_preconditioner 11 8.9 0.000 0.000 1.789 1.793 density_rs2pw 119 9.7 0.003 0.004 1.649 1.725 calculate_dm_sparse 119 9.5 0.000 0.000 1.706 1.724 pw_transfer 1439 11.6 0.063 0.066 1.706 1.716 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.680 1.708 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.688 1.689 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.615 1.623 jit_kernel_multiply 9 15.8 0.818 1.591 0.818 1.591 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.546 1.568 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.515 1.516 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.418 1.419 potential_pw2rs 119 12.3 0.010 0.010 1.396 1.400 cp_fm_redistribute_end 50 14.0 0.701 1.391 0.702 1.392 cp_fm_diag_elpa_base 50 14.0 0.644 1.321 0.688 1.377 grid_collocate_task_list 119 9.7 1.273 1.368 1.273 1.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.344 1.351 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.290 1.297 fft3d_ps 1201 14.6 0.536 0.547 1.281 1.291 ot_diis_step 108 11.5 0.012 0.013 1.265 1.265 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.214 1.215 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.170 1.181 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.144 1.174 apply_single 119 13.6 0.000 0.000 1.144 1.174 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.123 1.129 wfi_extrapolate 11 7.9 0.001 0.001 1.099 1.099 make_images_data 4572 15.5 0.039 0.042 0.835 1.027 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.783 1.013 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.923 acc_transpose_blocks 9144 15.5 0.038 0.040 0.877 0.887 cp_fm_cholesky_invert 11 10.9 0.871 0.873 0.871 0.873 mp_alltoall_d11v 2130 13.8 0.764 0.820 0.764 0.820 multiply_cannon_sync_h2d 9144 15.5 0.706 0.782 0.706 0.782 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.766 0.768 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.748 0.758 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.384 0.757 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.669 0.721 mp_alltoall_z22v 1201 16.6 0.620 0.649 0.620 0.649 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.637 0.644 mp_allgather_i34 2286 14.5 0.240 0.643 0.240 0.643 qs_create_task_list 11 7.9 0.000 0.001 0.547 0.571 generate_qs_task_list 11 8.9 0.190 0.212 0.546 0.570 dbcsr_complete_redistribute 329 12.2 0.161 0.169 0.537 0.560 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.966000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.545455, yerr=8.947967 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 749.056000E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.057 40.499 40.499 qs_mol_dyn_low 1 2.0 0.003 0.003 40.277 40.284 qs_forces 11 3.9 0.001 0.002 40.218 40.219 qs_energies 11 4.9 0.001 0.001 38.258 38.261 scf_env_do_scf 11 5.9 0.000 0.001 32.664 32.664 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.845 24.846 velocity_verlet 10 3.0 0.001 0.001 22.921 22.927 dbcsr_multiply_generic 2286 12.5 0.100 0.101 17.481 17.674 qs_scf_new_mos 108 7.5 0.001 0.001 15.968 16.069 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.967 16.068 ot_scf_mini 108 9.5 0.002 0.002 14.881 14.983 multiply_cannon 2286 13.5 0.299 0.301 13.582 14.542 multiply_cannon_loop 2286 14.5 0.344 0.349 12.311 13.296 ot_mini 108 10.5 0.001 0.001 8.912 9.032 multiply_cannon_multrec 9144 15.5 3.372 4.766 8.530 8.652 init_scf_loop 11 6.9 0.000 0.000 7.791 7.793 qs_ot_get_derivative 108 11.5 0.001 0.001 6.882 6.983 rebuild_ks_matrix 119 8.3 0.000 0.000 6.799 6.946 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.799 6.945 prepare_preconditioner 11 7.9 0.000 0.000 6.874 6.888 make_preconditioner 11 8.9 0.000 0.000 6.874 6.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.442 6.766 dbcsr_mm_accdrv_process 12550 15.8 4.145 5.605 5.034 6.376 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.146 6.279 cp_fm_upper_to_full 72 14.2 3.174 4.548 3.174 4.548 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.691 3.696 calculate_rho_elec 119 8.7 0.118 0.121 3.690 3.696 sum_up_and_integrate 119 10.3 0.064 0.065 3.655 3.662 mp_waitall_1 97218 16.6 2.591 3.630 2.591 3.630 integrate_v_rspace 119 11.3 0.003 0.003 3.591 3.598 init_scf_run 11 5.9 0.000 0.001 3.586 3.586 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.586 3.586 qs_ot_get_p 119 10.4 0.001 0.001 3.208 3.348 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.494 2.944 dbcsr_complete_redistribute 329 12.2 0.287 0.294 1.989 2.785 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.220 2.481 apply_single 119 13.6 0.000 0.000 2.220 2.481 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.672 2.471 make_m2s 4572 13.5 0.038 0.038 2.283 2.455 make_images 4572 14.5 0.350 0.385 2.164 2.334 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.364 2.313 mp_alltoall_i22 627 13.8 1.470 2.242 1.470 2.242 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.426 2.218 calculate_first_density_matrix 1 7.0 0.000 0.000 2.168 2.169 calculate_dm_sparse 119 9.5 0.000 0.000 2.145 2.164 pw_transfer 1439 11.6 0.067 0.067 2.026 2.029 grid_integrate_task_list 119 12.3 2.008 2.028 2.008 2.028 ot_diis_step 108 11.5 0.014 0.014 2.002 2.002 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.948 1.950 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.930 1.934 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.906 1.907 mp_sum_l 7207 12.9 1.103 1.835 1.103 1.835 density_rs2pw 119 9.7 0.003 0.004 1.790 1.807 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.725 1.777 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.742 1.743 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.672 1.674 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.617 1.623 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.585 1.606 fft3d_ps 1201 14.6 0.566 0.575 1.565 1.568 cp_fm_cholesky_invert 11 10.9 1.466 1.470 1.466 1.470 grid_collocate_task_list 119 9.7 1.449 1.464 1.449 1.464 rs_pw_transfer 974 11.9 0.009 0.009 1.385 1.422 jit_kernel_multiply 8 15.5 0.862 1.403 0.862 1.403 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.378 1.379 cp_fm_diag_elpa_base 50 14.0 1.234 1.285 1.377 1.377 wfi_extrapolate 11 7.9 0.001 0.001 1.358 1.358 hybrid_alltoall_any 4725 16.4 0.086 0.146 1.136 1.350 make_images_data 4572 15.5 0.043 0.045 1.074 1.295 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.206 1.213 potential_pw2rs 119 12.3 0.014 0.015 1.197 1.199 mp_alltoall_d11v 2130 13.8 1.170 1.184 1.170 1.184 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.149 1.169 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.080 1.095 multiply_cannon_sync_h2d 9144 15.5 1.042 1.046 1.042 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.036 qs_create_task_list 11 7.9 0.000 0.001 0.941 0.953 generate_qs_task_list 11 8.9 0.373 0.393 0.941 0.952 acc_transpose_blocks 9144 15.5 0.037 0.038 0.884 0.892 mp_alltoall_z22v 1201 16.6 0.864 0.885 0.864 0.885 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.865 0.878 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.779 0.827 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.499000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=705.181818, yerr=12.386343 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 500.744192E+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 1216156. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 82.303 82.304 qs_mol_dyn_low 1 2.0 0.003 0.003 82.053 82.062 qs_forces 11 3.9 0.002 0.002 81.973 81.974 qs_energies 11 4.9 0.002 0.002 79.161 79.174 scf_env_do_scf 11 5.9 0.000 0.001 70.379 70.381 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.767 64.767 dbcsr_multiply_generic 2055 12.4 0.105 0.109 51.949 52.269 qs_scf_new_mos 99 7.5 0.000 0.001 47.980 48.111 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.980 48.111 ot_scf_mini 99 9.5 0.002 0.002 45.559 45.673 multiply_cannon 2055 13.4 0.181 0.188 42.406 43.486 multiply_cannon_loop 2055 14.4 1.562 1.596 41.356 42.531 velocity_verlet 10 3.0 0.001 0.001 41.941 41.942 ot_mini 99 10.5 0.001 0.001 27.591 27.701 qs_ot_get_derivative 99 11.5 0.001 0.001 20.702 20.801 multiply_cannon_multrec 49320 15.4 12.112 13.025 17.117 17.854 rebuild_ks_matrix 110 8.3 0.000 0.000 14.285 14.422 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.285 14.421 mp_waitall_1 241148 16.1 11.618 12.695 11.618 12.695 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.556 12.675 multiply_cannon_sync_h2d 49320 15.4 9.950 10.551 9.950 10.551 qs_ot_get_p 110 10.4 0.001 0.001 9.433 9.537 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 6.873 8.396 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.143 7.593 apply_single 110 13.6 0.000 0.001 7.143 7.593 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.032 7.575 sum_up_and_integrate 110 10.3 0.036 0.044 6.909 6.922 integrate_v_rspace 110 11.3 0.002 0.003 6.872 6.894 init_scf_run 11 5.9 0.000 0.001 6.740 6.741 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.740 6.741 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.592 6.647 ot_diis_step 99 11.5 0.005 0.006 6.539 6.539 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.164 6.298 calculate_rho_elec 110 8.6 0.020 0.024 6.163 6.298 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.110 6.134 mp_sum_l 6514 12.8 5.129 6.024 5.129 6.024 init_scf_loop 11 6.9 0.000 0.000 5.585 5.585 dbcsr_mm_accdrv_process 87628 16.1 2.068 2.161 4.884 5.166 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.096 5.096 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.600 4.602 cp_fm_redistribute_end 48 14.0 4.003 4.575 4.007 4.576 cp_fm_diag_elpa_base 48 14.0 0.562 4.506 0.566 4.530 make_m2s 4110 13.4 0.060 0.064 3.956 4.104 wfi_extrapolate 11 7.9 0.001 0.001 4.023 4.023 make_images 4110 14.4 0.177 0.192 3.862 4.011 rs_pw_transfer 902 11.9 0.011 0.013 3.709 3.954 calculate_dm_sparse 110 9.5 0.000 0.001 3.779 3.897 multiply_cannon_metrocomm1 49320 15.4 0.057 0.060 2.597 3.711 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.568 3.572 prepare_preconditioner 11 7.9 0.000 0.000 3.442 3.464 make_preconditioner 11 8.9 0.000 0.000 3.442 3.464 density_rs2pw 110 9.6 0.004 0.005 3.256 3.428 grid_integrate_task_list 110 12.3 3.249 3.383 3.249 3.383 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.304 3.354 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.214 3.256 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.203 3.251 pw_transfer 1331 11.6 0.054 0.062 2.810 2.870 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.723 2.783 mp_alltoall_d11v 2046 13.8 2.115 2.651 2.115 2.651 calculate_first_density_matrix 1 7.0 0.000 0.000 2.636 2.639 jit_kernel_multiply 13 15.9 2.532 2.559 2.532 2.559 potential_pw2rs 110 12.3 0.006 0.007 2.523 2.546 fft_wrap_pw1pw2_140 451 13.1 0.169 0.190 2.299 2.359 fft3d_ps 1111 14.6 0.753 0.833 2.261 2.317 acc_transpose_blocks 49320 15.4 0.222 0.235 2.182 2.273 grid_collocate_task_list 110 9.6 2.086 2.183 2.086 2.183 mp_waitany 14300 13.8 1.798 2.147 1.798 2.147 mp_sum_d 3879 11.9 1.563 2.081 1.563 2.081 make_images_data 4110 15.4 0.043 0.045 1.819 1.956 hybrid_alltoall_any 4261 16.3 0.082 0.480 1.578 1.890 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.868 1.883 cp_fm_cholesky_invert 11 10.9 1.865 1.869 1.865 1.869 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.630 1.652 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.304000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.909091, yerr=2.314168 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 588.636160E+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 1611807. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.030 68.268 68.269 qs_mol_dyn_low 1 2.0 0.003 0.003 67.983 67.992 qs_forces 11 3.9 0.002 0.002 67.918 67.919 qs_energies 11 4.9 0.001 0.001 64.621 64.626 scf_env_do_scf 11 5.9 0.000 0.001 56.224 56.228 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.435 48.436 dbcsr_multiply_generic 2055 12.4 0.111 0.116 37.658 37.907 velocity_verlet 10 3.0 0.001 0.001 36.099 36.100 qs_scf_new_mos 99 7.5 0.001 0.001 32.548 32.721 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.547 32.720 multiply_cannon 2055 13.4 0.222 0.242 30.983 32.607 ot_scf_mini 99 9.5 0.003 0.003 30.881 31.043 multiply_cannon_loop 2055 14.4 0.924 0.948 29.647 30.840 ot_mini 99 10.5 0.001 0.001 18.189 18.374 multiply_cannon_multrec 24660 15.4 7.614 8.985 13.777 15.096 rebuild_ks_matrix 110 8.3 0.000 0.001 13.643 13.810 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.022 13.642 13.809 qs_ot_get_derivative 99 11.5 0.001 0.001 12.383 12.550 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.043 12.189 mp_waitall_1 186928 16.3 7.910 10.469 7.910 10.469 multiply_cannon_sync_h2d 24660 15.4 7.034 8.194 7.034 8.194 multiply_cannon_metrocomm3 24660 15.4 0.068 0.070 5.181 8.000 init_scf_loop 11 6.9 0.000 0.000 7.754 7.755 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.491 7.312 apply_single 110 13.6 0.000 0.001 6.491 7.312 sum_up_and_integrate 110 10.3 0.053 0.060 6.520 6.533 integrate_v_rspace 110 11.3 0.002 0.002 6.466 6.480 dbcsr_mm_accdrv_process 52282 16.1 4.686 5.621 6.001 6.296 qs_ot_get_p 110 10.4 0.001 0.001 6.035 6.236 init_scf_run 11 5.9 0.000 0.001 6.066 6.067 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.066 6.067 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.796 5.805 calculate_rho_elec 110 8.6 0.039 0.047 5.796 5.805 ot_diis_step 99 11.5 0.010 0.010 5.756 5.756 prepare_preconditioner 11 7.9 0.000 0.000 5.701 5.724 make_preconditioner 11 8.9 0.000 0.000 5.701 5.724 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.290 5.452 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.671 5.399 make_m2s 4110 13.4 0.056 0.059 4.206 4.723 make_images 4110 14.4 0.394 0.440 4.098 4.612 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.117 4.137 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.685 3.685 wfi_extrapolate 11 7.9 0.001 0.001 3.523 3.523 pw_transfer 1331 11.6 0.065 0.071 3.334 3.469 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.227 3.363 grid_integrate_task_list 110 12.3 3.151 3.315 3.151 3.315 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.207 3.301 density_rs2pw 110 9.6 0.004 0.004 3.091 3.266 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.239 3.241 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.145 3.147 rs_pw_transfer 902 11.9 0.012 0.013 2.941 3.126 cp_fm_redistribute_end 48 14.0 2.343 3.121 2.344 3.121 cp_fm_diag_elpa_base 48 14.0 0.742 3.008 0.773 3.094 calculate_dm_sparse 110 9.5 0.001 0.001 2.966 3.001 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.891 2.953 make_images_data 4110 15.4 0.047 0.050 2.373 2.886 hybrid_alltoall_any 4261 16.3 0.102 0.442 2.050 2.841 fft_wrap_pw1pw2_140 451 13.1 0.200 0.219 2.690 2.826 fft3d_ps 1111 14.6 1.075 1.269 2.585 2.704 cp_fm_cholesky_invert 11 10.9 2.676 2.683 2.676 2.683 mp_sum_l 6514 12.8 1.853 2.591 1.853 2.591 calculate_first_density_matrix 1 7.0 0.000 0.000 2.452 2.454 potential_pw2rs 110 12.3 0.008 0.009 2.381 2.400 grid_collocate_task_list 110 9.6 2.120 2.258 2.120 2.258 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.964 1.985 mp_alltoall_d11v 2046 13.8 1.757 1.970 1.757 1.970 jit_kernel_multiply 10 16.3 0.965 1.936 0.965 1.936 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.829 1.830 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.763 1.781 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.781 1.768 mp_allgather_i34 2055 14.4 0.665 1.729 0.665 1.729 mp_irecv_dv 57340 16.2 0.658 1.649 0.658 1.649 acc_transpose_blocks 24660 15.4 0.110 0.113 1.522 1.545 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.530 1.539 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.370 1.476 mp_sum_d 3879 11.9 0.927 1.445 0.927 1.445 cp_fm_cholesky_decompose 22 10.9 1.394 1.401 1.394 1.401 dbcsr_complete_redistribute 325 12.2 0.243 0.297 1.130 1.398 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.269000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.454545, yerr=8.978395 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 659.832832E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 59.093 59.093 qs_mol_dyn_low 1 2.0 0.003 0.003 58.849 58.859 qs_forces 11 3.9 0.002 0.002 58.784 58.785 qs_energies 11 4.9 0.001 0.002 55.621 55.627 scf_env_do_scf 11 5.9 0.000 0.001 47.826 47.827 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.085 39.086 velocity_verlet 10 3.0 0.001 0.001 32.323 32.324 dbcsr_multiply_generic 2055 12.4 0.106 0.109 28.194 28.473 qs_scf_new_mos 99 7.5 0.001 0.001 24.707 24.787 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.707 24.787 ot_scf_mini 99 9.5 0.002 0.003 23.489 23.578 multiply_cannon 2055 13.4 0.210 0.219 22.003 23.290 multiply_cannon_loop 2055 14.4 0.617 0.635 20.842 22.028 ot_mini 99 10.5 0.001 0.001 13.452 13.545 rebuild_ks_matrix 110 8.3 0.000 0.000 12.056 12.170 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.056 12.169 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.642 10.744 multiply_cannon_multrec 16440 15.4 3.882 4.988 9.609 10.667 mp_waitall_1 146766 16.3 7.100 10.141 7.100 10.141 qs_ot_get_derivative 99 11.5 0.001 0.001 9.025 9.115 init_scf_loop 11 6.9 0.000 0.000 8.706 8.706 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.389 7.350 prepare_preconditioner 11 7.9 0.000 0.000 6.915 6.937 make_preconditioner 11 8.9 0.000 0.000 6.915 6.937 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.254 6.625 sum_up_and_integrate 110 10.3 0.061 0.062 6.355 6.371 integrate_v_rspace 110 11.3 0.002 0.003 6.294 6.309 dbcsr_mm_accdrv_process 34862 16.1 4.657 5.256 5.581 5.765 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.507 5.516 calculate_rho_elec 110 8.6 0.058 0.058 5.506 5.516 qs_ot_get_p 110 10.4 0.001 0.001 5.315 5.456 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.941 5.420 apply_single 110 13.6 0.000 0.000 4.941 5.420 init_scf_run 11 5.9 0.000 0.001 5.395 5.395 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.395 5.395 ot_diis_step 99 11.5 0.010 0.011 4.398 4.398 make_m2s 4110 13.4 0.049 0.051 4.068 4.389 make_images 4110 14.4 0.389 0.504 3.955 4.273 multiply_cannon_sync_h2d 16440 15.4 3.644 4.007 3.644 4.007 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.081 3.738 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.645 3.650 grid_integrate_task_list 110 12.3 3.186 3.407 3.186 3.407 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.296 3.297 pw_transfer 1331 11.6 0.065 0.071 3.158 3.167 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.051 3.062 density_rs2pw 110 9.6 0.004 0.004 2.781 2.966 wfi_extrapolate 11 7.9 0.001 0.001 2.945 2.945 rs_pw_transfer 902 11.9 0.010 0.012 2.616 2.811 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.772 2.774 make_images_data 4110 15.4 0.043 0.047 2.329 2.756 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.749 2.750 cp_fm_redistribute_end 48 14.0 1.722 2.748 1.723 2.749 cp_fm_diag_elpa_base 48 14.0 0.963 2.620 1.020 2.724 cp_fm_cholesky_invert 11 10.9 2.705 2.711 2.705 2.711 hybrid_alltoall_any 4261 16.3 0.105 0.375 2.060 2.644 fft_wrap_pw1pw2_140 451 13.1 0.210 0.213 2.612 2.625 calculate_dm_sparse 110 9.5 0.001 0.001 2.495 2.526 multiply_cannon_metrocomm4 14385 15.4 0.043 0.047 0.898 2.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.423 2.476 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.321 2.379 fft3d_ps 1111 14.6 1.065 1.084 2.367 2.377 mp_irecv_dv 48980 15.7 0.829 2.359 0.829 2.359 calculate_first_density_matrix 1 7.0 0.000 0.000 2.355 2.356 grid_collocate_task_list 110 9.6 2.181 2.335 2.181 2.335 mp_alltoall_d11v 2046 13.8 1.770 2.263 1.770 2.263 potential_pw2rs 110 12.3 0.010 0.010 2.184 2.197 mp_sum_l 6514 12.8 1.508 2.144 1.508 2.144 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.968 1.968 dbcsr_complete_redistribute 325 12.2 0.325 0.349 1.507 1.966 cp_fm_upper_to_full 70 13.6 1.382 1.821 1.382 1.821 cp_fm_cholesky_decompose 22 10.9 1.630 1.650 1.630 1.650 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.613 1.629 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.355 1.498 jit_kernel_multiply 8 16.7 0.538 1.498 0.538 1.498 mp_allgather_i34 2055 14.4 0.486 1.480 0.486 1.480 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.458 1.470 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.964 1.414 rs_gather_matrices 110 12.3 0.137 0.151 0.874 1.355 mp_waitany 17072 13.8 1.110 1.284 1.110 1.284 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.249 1.255 acc_transpose_blocks 16440 15.4 0.071 0.073 1.206 1.217 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.093000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.727273, yerr=8.914655 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 726.978560E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.049 64.316 64.316 qs_mol_dyn_low 1 2.0 0.003 0.003 64.067 64.077 qs_forces 11 3.9 0.002 0.003 63.981 63.984 qs_energies 11 4.9 0.002 0.007 60.620 60.625 scf_env_do_scf 11 5.9 0.001 0.001 52.274 52.277 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 40.598 40.599 velocity_verlet 10 3.0 0.001 0.001 36.625 36.627 dbcsr_multiply_generic 2055 12.4 0.113 0.117 29.330 29.501 qs_scf_new_mos 99 7.5 0.001 0.001 26.327 26.432 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.327 26.432 ot_scf_mini 99 9.5 0.003 0.004 24.703 24.815 multiply_cannon 2055 13.4 0.243 0.266 22.291 23.273 multiply_cannon_loop 2055 14.4 0.888 0.909 20.917 21.470 ot_mini 99 10.5 0.001 0.001 14.051 14.178 multiply_cannon_multrec 24660 15.4 4.197 6.677 12.612 13.729 rebuild_ks_matrix 110 8.3 0.000 0.000 11.791 11.895 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.790 11.894 init_scf_loop 11 6.9 0.000 0.001 11.626 11.626 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.421 10.517 qs_ot_get_derivative 99 11.5 0.001 0.001 9.888 10.001 prepare_preconditioner 11 7.9 0.000 0.000 9.921 9.937 make_preconditioner 11 8.9 0.000 0.000 9.921 9.937 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.153 9.596 dbcsr_mm_accdrv_process 52304 16.0 6.882 8.561 8.266 9.158 mp_waitall_1 126806 16.4 4.448 6.336 4.448 6.336 sum_up_and_integrate 110 10.3 0.067 0.071 6.249 6.261 integrate_v_rspace 110 11.3 0.002 0.002 6.181 6.196 qs_ot_get_p 110 10.4 0.001 0.001 5.662 5.796 make_m2s 4110 13.4 0.059 0.061 5.431 5.698 init_scf_run 11 5.9 0.000 0.001 5.622 5.623 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.622 5.622 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.603 5.611 calculate_rho_elec 110 8.6 0.077 0.080 5.602 5.611 make_images 4110 14.4 0.572 0.693 5.292 5.554 cp_fm_upper_to_full 70 13.8 3.245 4.614 3.245 4.614 ot_diis_step 99 11.5 0.011 0.012 4.128 4.128 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.031 4.114 apply_single 110 13.6 0.000 0.000 4.031 4.114 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.869 3.885 dbcsr_complete_redistribute 325 12.2 0.452 0.506 2.722 3.842 grid_integrate_task_list 110 12.3 3.293 3.380 3.293 3.380 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.372 3.373 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.299 3.348 multiply_cannon_sync_h2d 24660 15.4 3.193 3.319 3.193 3.319 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.177 3.286 pw_transfer 1331 11.6 0.065 0.071 3.191 3.217 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.368 3.142 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.085 3.114 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.019 3.082 make_images_data 4110 15.4 0.046 0.050 2.737 3.032 wfi_extrapolate 11 7.9 0.001 0.001 2.967 2.967 calculate_dm_sparse 110 9.5 0.001 0.001 2.922 2.951 hybrid_alltoall_any 4261 16.3 0.119 0.456 2.291 2.946 density_rs2pw 110 9.6 0.004 0.004 2.772 2.888 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.759 2.853 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.821 2.822 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.799 2.802 mp_alltoall_i22 605 13.7 1.628 2.793 1.628 2.793 cp_fm_cholesky_invert 11 10.9 2.777 2.785 2.777 2.785 cp_fm_redistribute_end 48 14.0 1.391 2.766 1.393 2.767 cp_fm_diag_elpa_base 48 14.0 1.294 2.635 1.371 2.743 fft_wrap_pw1pw2_140 451 13.1 0.201 0.212 2.610 2.648 rs_pw_transfer 902 11.9 0.010 0.011 2.428 2.573 calculate_first_density_matrix 1 7.0 0.000 0.000 2.570 2.573 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.413 2.445 fft3d_ps 1111 14.6 1.064 1.100 2.389 2.409 grid_collocate_task_list 110 9.6 2.221 2.345 2.221 2.345 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.229 2.232 potential_pw2rs 110 12.3 0.012 0.013 2.063 2.075 jit_kernel_multiply 11 15.8 1.054 1.980 1.054 1.980 mp_alltoall_d11v 2046 13.8 1.742 1.895 1.742 1.895 cp_fm_cholesky_decompose 22 10.9 1.688 1.747 1.688 1.747 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.709 1.741 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.600 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.616 1.626 mp_sum_l 6514 12.8 0.927 1.561 0.927 1.561 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.532 1.549 acc_transpose_blocks 24660 15.4 0.103 0.106 1.496 1.517 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.849 1.487 mp_irecv_dv 62702 16.1 0.751 1.409 0.751 1.409 mp_allgather_i34 2055 14.4 0.474 1.377 0.474 1.377 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.188 1.291 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.316000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.909091, yerr=9.394917 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 845.107200E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.031 54.411 54.411 qs_mol_dyn_low 1 2.0 0.003 0.003 54.181 54.191 qs_forces 11 3.9 0.002 0.002 54.074 54.075 qs_energies 11 4.9 0.001 0.002 50.481 50.487 scf_env_do_scf 11 5.9 0.000 0.001 42.314 42.314 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.618 34.618 velocity_verlet 10 3.0 0.001 0.001 30.768 30.773 dbcsr_multiply_generic 2055 12.4 0.104 0.107 22.739 22.918 qs_scf_new_mos 99 7.5 0.001 0.001 20.385 20.444 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.385 20.443 ot_scf_mini 99 9.5 0.002 0.002 19.148 19.188 multiply_cannon 2055 13.4 0.248 0.260 17.346 18.422 multiply_cannon_loop 2055 14.4 0.322 0.333 16.008 16.325 rebuild_ks_matrix 110 8.3 0.000 0.000 11.361 11.425 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.360 11.424 ot_mini 99 10.5 0.001 0.001 10.393 10.431 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.117 10.174 multiply_cannon_multrec 8220 15.4 3.225 4.784 7.428 8.657 mp_waitall_1 106626 16.5 6.165 7.923 6.165 7.923 init_scf_loop 11 6.9 0.000 0.000 7.650 7.650 qs_ot_get_derivative 99 11.5 0.001 0.001 6.531 6.571 sum_up_and_integrate 110 10.3 0.080 0.081 6.132 6.143 integrate_v_rspace 110 11.3 0.003 0.003 6.052 6.064 prepare_preconditioner 11 7.9 0.000 0.000 6.037 6.044 make_preconditioner 11 8.9 0.000 0.000 6.037 6.044 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.596 5.669 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.543 5.558 calculate_rho_elec 110 8.6 0.115 0.115 5.542 5.557 init_scf_run 11 5.9 0.000 0.001 5.071 5.071 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.071 5.071 dbcsr_mm_accdrv_process 17442 15.9 2.808 3.913 4.074 4.971 qs_ot_get_p 110 10.4 0.001 0.001 4.842 4.886 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.090 4.631 make_m2s 4110 13.4 0.038 0.040 4.108 4.352 make_images 4110 14.4 0.633 0.693 3.979 4.221 ot_diis_step 99 11.5 0.012 0.012 3.841 3.841 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.747 3.809 apply_single 110 13.6 0.000 0.000 3.747 3.809 grid_integrate_task_list 110 12.3 3.370 3.499 3.370 3.499 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.484 3.488 pw_transfer 1331 11.6 0.065 0.070 3.219 3.233 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.184 3.184 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.111 3.129 multiply_cannon_sync_h2d 8220 15.4 2.897 3.041 2.897 3.041 cp_fm_cholesky_invert 11 10.9 2.910 2.913 2.910 2.913 density_rs2pw 110 9.6 0.004 0.004 2.610 2.821 make_images_data 4110 15.4 0.038 0.043 2.344 2.722 fft_wrap_pw1pw2_140 451 13.1 0.210 0.213 2.676 2.695 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.679 2.680 wfi_extrapolate 11 7.9 0.001 0.001 2.677 2.677 cp_fm_redistribute_end 48 14.0 0.676 2.656 0.680 2.656 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.653 2.653 hybrid_alltoall_any 4261 16.3 0.200 0.868 2.266 2.641 cp_fm_diag_elpa_base 48 14.0 1.795 2.471 1.969 2.630 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.529 2.531 grid_collocate_task_list 110 9.6 2.324 2.525 2.324 2.525 calculate_dm_sparse 110 9.5 0.001 0.001 2.463 2.506 fft3d_ps 1111 14.6 1.129 1.153 2.372 2.390 rs_pw_transfer 902 11.9 0.010 0.010 2.116 2.325 calculate_first_density_matrix 1 7.0 0.000 0.000 2.309 2.310 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.140 2.159 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 1.987 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.875 1.893 potential_pw2rs 110 12.3 0.015 0.015 1.885 1.890 mp_alltoall_d11v 2046 13.8 1.617 1.846 1.617 1.846 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.753 1.795 cp_fm_cholesky_decompose 22 10.9 1.648 1.671 1.648 1.671 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.497 1.618 dbcsr_complete_redistribute 325 12.2 0.599 0.643 1.504 1.597 mp_allgather_i34 2055 14.4 0.524 1.584 0.524 1.584 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.574 1.581 jit_kernel_multiply 9 15.7 0.960 1.521 0.960 1.521 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.426 1.438 qs_create_task_list 11 7.9 0.001 0.001 1.220 1.318 generate_qs_task_list 11 8.9 0.378 0.446 1.220 1.318 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.815 1.314 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.486 1.264 mp_waitany 9240 13.8 1.047 1.250 1.047 1.250 mp_irecv_dv 24056 15.7 0.462 1.226 0.462 1.226 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.120 1.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.411000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=787.090909, yerr=15.865655 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 1.367224E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.040 85.502 85.502 qs_mol_dyn_low 1 2.0 0.003 0.003 85.190 85.198 qs_forces 11 3.9 0.002 0.003 85.091 85.102 qs_energies 11 4.9 0.001 0.001 81.041 81.051 scf_env_do_scf 11 5.9 0.001 0.001 71.216 71.216 velocity_verlet 10 3.0 0.001 0.001 54.976 54.984 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.782 42.784 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.627 28.654 init_scf_loop 11 6.9 0.000 0.000 28.363 28.367 prepare_preconditioner 11 7.9 0.000 0.000 26.426 26.432 make_preconditioner 11 8.9 0.000 0.000 26.426 26.432 qs_scf_new_mos 99 7.5 0.001 0.001 26.297 26.320 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.296 26.319 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.645 25.890 ot_scf_mini 99 9.5 0.002 0.002 24.537 24.556 multiply_cannon 2055 13.4 0.334 0.361 21.422 22.206 multiply_cannon_loop 2055 14.4 0.339 0.343 19.624 20.059 cp_fm_upper_to_full 70 14.2 12.664 18.150 12.664 18.150 ot_mini 99 10.5 0.001 0.001 13.598 13.614 rebuild_ks_matrix 110 8.3 0.001 0.001 13.207 13.230 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.207 13.230 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.024 12.044 dbcsr_complete_redistribute 325 12.2 1.026 1.052 7.365 10.588 multiply_cannon_multrec 8220 15.4 4.370 4.600 9.518 9.620 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.339 9.554 qs_ot_get_derivative 99 11.5 0.001 0.001 8.999 9.018 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.766 8.943 mp_waitall_1 87304 16.6 7.976 8.767 7.976 8.767 mp_alltoall_i22 605 13.7 5.376 8.599 5.376 8.599 sum_up_and_integrate 110 10.3 0.150 0.151 6.641 6.659 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.503 6.538 calculate_rho_elec 110 8.6 0.227 0.227 6.502 6.538 integrate_v_rspace 110 11.3 0.003 0.003 6.491 6.509 make_m2s 4110 13.4 0.043 0.043 5.404 5.906 qs_ot_get_p 110 10.4 0.001 0.001 5.704 5.732 make_images 4110 14.4 0.869 0.909 5.217 5.720 init_scf_run 11 5.9 0.000 0.001 5.592 5.592 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.592 5.592 cp_fm_cholesky_invert 11 10.9 5.409 5.413 5.409 5.413 dbcsr_mm_accdrv_process 11614 15.7 3.309 3.604 5.006 5.239 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.756 5.211 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.705 5.174 apply_single 110 13.6 0.000 0.000 4.704 5.173 ot_diis_step 99 11.5 0.015 0.015 4.573 4.573 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.128 4.135 multiply_cannon_sync_h2d 8220 15.4 3.953 3.956 3.953 3.956 hybrid_alltoall_any 4261 16.3 0.255 0.552 3.045 3.826 pw_transfer 1331 11.6 0.073 0.074 3.753 3.758 grid_integrate_task_list 110 12.3 3.660 3.712 3.660 3.712 make_images_data 4110 15.4 0.041 0.045 3.048 3.698 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.690 3.690 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.641 3.652 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.638 3.643 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.909 3.355 wfi_extrapolate 11 7.9 0.001 0.001 3.239 3.239 calculate_dm_sparse 110 9.5 0.001 0.001 3.135 3.154 fft_wrap_pw1pw2_140 451 13.1 0.215 0.220 3.133 3.143 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.091 3.091 cp_fm_diag_elpa_base 48 14.0 2.563 2.751 3.089 3.089 density_rs2pw 110 9.6 0.004 0.004 2.994 3.015 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.858 2.862 fft3d_ps 1111 14.6 1.267 1.284 2.846 2.852 grid_collocate_task_list 110 9.6 2.624 2.649 2.624 2.649 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.391 2.401 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.349 2.356 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.182 2.240 calculate_first_density_matrix 1 7.0 0.000 0.000 2.237 2.237 rs_pw_transfer 902 11.9 0.010 0.010 2.180 2.223 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.107 2.199 mp_alltoall_d11v 2046 13.8 2.087 2.152 2.087 2.152 potential_pw2rs 110 12.3 0.021 0.022 2.079 2.084 cp_fm_cholesky_decompose 22 10.9 2.041 2.058 2.041 2.058 qs_create_task_list 11 7.9 0.001 0.001 1.904 1.950 generate_qs_task_list 11 8.9 0.738 0.793 1.904 1.949 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.772 1.800 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.787 1.791 jit_kernel_multiply 10 15.2 1.498 1.724 1.498 1.724 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.502000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1210.636364, yerr=69.746649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.177792E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 56898. MP_Allreduce 11228 786. MP_Sync 170 MP_Alltoall 2226 3138776. MP_ISendRecv 48640 18752. MP_Wait 66796 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.034 202.195 202.197 qs_mol_dyn_low 1 2.0 0.003 0.003 201.824 201.846 qs_forces 11 3.9 0.003 0.004 201.243 201.250 qs_energies 11 4.9 0.001 0.002 195.778 195.799 scf_env_do_scf 11 5.9 0.001 0.001 179.390 179.394 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 158.464 158.465 dbcsr_multiply_generic 2507 12.6 0.177 0.181 122.737 123.178 velocity_verlet 10 3.0 0.001 0.001 122.100 122.106 qs_scf_new_mos 117 7.6 0.001 0.001 119.935 120.227 qs_scf_loop_do_ot 117 8.6 0.001 0.001 119.935 120.227 ot_scf_mini 117 9.6 0.003 0.003 113.394 113.664 multiply_cannon 2507 13.6 0.236 0.245 100.224 101.980 multiply_cannon_loop 2507 14.6 2.137 2.219 97.981 99.496 ot_mini 117 10.6 0.001 0.001 64.597 64.848 multiply_cannon_multrec 60168 15.6 33.083 35.040 41.402 42.895 qs_ot_get_derivative 117 11.6 0.001 0.001 39.954 40.225 rebuild_ks_matrix 128 8.3 0.001 0.001 33.118 33.348 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.117 33.347 mp_waitall_1 291448 16.2 27.944 31.446 27.944 31.446 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.800 30.006 multiply_cannon_sync_h2d 60168 15.6 27.435 29.393 27.435 29.393 qs_ot_get_p 128 10.4 0.001 0.001 27.006 27.362 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.181 24.759 apply_single 128 13.6 0.001 0.001 24.180 24.759 ot_diis_step 117 11.6 0.007 0.008 24.312 24.313 init_scf_loop 11 6.9 0.000 0.000 20.851 20.853 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.387 20.444 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.459 18.657 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.986 17.987 multiply_cannon_metrocomm3 60168 15.6 0.115 0.123 15.179 17.965 prepare_preconditioner 11 7.9 0.000 0.000 16.283 16.322 make_preconditioner 11 8.9 0.000 0.000 16.283 16.322 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.516 15.678 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.160 15.167 cp_fm_redistribute_end 83 14.4 11.946 15.088 11.961 15.093 cp_fm_diag_elpa_base 83 14.4 3.085 14.855 3.118 14.981 make_m2s 5014 13.6 0.103 0.111 13.840 14.138 make_images 5014 14.6 0.401 0.421 13.661 13.974 sum_up_and_integrate 128 10.3 0.089 0.108 13.900 13.915 integrate_v_rspace 128 11.3 0.003 0.004 13.810 13.826 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.579 12.701 calculate_rho_elec 128 8.7 0.044 0.063 12.578 12.700 init_scf_run 11 5.9 0.000 0.001 12.264 12.265 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.264 12.265 cp_fm_cholesky_invert 11 10.9 9.387 9.395 9.387 9.395 wfi_extrapolate 11 7.9 0.001 0.001 9.041 9.041 calculate_dm_sparse 128 9.5 0.001 0.001 8.352 8.459 dbcsr_mm_accdrv_process 124484 16.2 3.244 3.447 7.880 8.447 mp_sum_l 7870 13.0 7.406 8.423 7.406 8.423 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.931 8.109 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.750 7.823 make_images_data 5014 15.6 0.067 0.074 6.794 7.676 grid_integrate_task_list 128 12.3 7.129 7.483 7.129 7.483 hybrid_alltoall_any 5200 16.5 0.292 2.266 5.933 7.253 multiply_cannon_metrocomm1 60168 15.6 0.084 0.089 5.916 7.238 density_rs2pw 128 9.7 0.006 0.007 6.380 7.112 pw_transfer 1547 11.6 0.074 0.102 6.843 7.095 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 6.640 6.869 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.673 6.683 rs_pw_transfer 1046 11.9 0.016 0.018 5.517 6.210 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.807 5.915 fft_wrap_pw1pw2_140 523 13.2 0.445 0.504 5.704 5.875 mp_alltoall_d11v 2415 14.1 4.214 5.615 4.214 5.615 fft3d_ps 1291 14.7 2.096 2.572 5.434 5.613 grid_collocate_task_list 128 9.7 4.722 5.103 4.722 5.103 cp_fm_cholesky_decompose 22 10.9 4.656 4.671 4.656 4.671 potential_pw2rs 128 12.3 0.009 0.010 4.409 4.436 mp_sum_d 4455 12.2 3.436 4.072 3.436 4.072 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.197000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.636364, yerr=8.059695 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 829.468672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4103 56957. MP_Allreduce 11297 945. MP_Sync 170 MP_Alltoall 1969 5718687. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.037 189.272 189.273 qs_mol_dyn_low 1 2.0 0.003 0.003 188.864 188.887 qs_forces 11 3.9 0.003 0.003 188.782 188.783 qs_energies 11 4.9 0.002 0.006 182.039 182.051 scf_env_do_scf 11 5.9 0.001 0.001 165.758 165.768 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.842 132.844 velocity_verlet 10 3.0 0.001 0.001 119.274 119.275 dbcsr_multiply_generic 2507 12.6 0.185 0.192 97.468 98.647 qs_scf_new_mos 117 7.6 0.001 0.001 94.175 94.589 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.174 94.588 ot_scf_mini 117 9.6 0.004 0.005 89.350 89.889 multiply_cannon 2507 13.6 0.479 0.533 77.299 81.303 multiply_cannon_loop 2507 14.6 1.252 1.296 74.008 76.481 ot_mini 117 10.6 0.001 0.001 49.678 50.190 mp_waitall_1 226760 16.4 24.849 39.212 24.849 39.212 multiply_cannon_multrec 30084 15.6 22.044 27.209 31.636 36.981 rebuild_ks_matrix 128 8.3 0.001 0.001 32.844 33.467 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.843 33.466 init_scf_loop 11 6.9 0.001 0.004 32.825 32.827 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.576 30.140 prepare_preconditioner 11 7.9 0.000 0.000 28.415 28.484 make_preconditioner 11 8.9 0.000 0.002 28.415 28.484 qs_ot_get_derivative 117 11.6 0.001 0.002 27.808 28.347 multiply_cannon_metrocomm3 30084 15.6 0.092 0.097 15.621 28.094 make_full_inverse_cholesky 11 9.9 0.000 0.001 27.016 27.563 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.950 23.076 apply_single 128 13.6 0.001 0.001 21.949 23.075 qs_ot_get_p 128 10.4 0.001 0.002 21.447 22.036 multiply_cannon_sync_h2d 30084 15.6 19.292 21.974 19.292 21.974 ot_diis_step 117 11.6 0.014 0.015 21.699 21.702 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.507 16.538 cp_fm_cholesky_invert 11 10.9 16.450 16.462 16.450 16.462 make_m2s 5014 13.6 0.090 0.095 14.385 16.014 make_images 5014 14.6 1.141 1.325 14.176 15.803 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.365 15.366 sum_up_and_integrate 128 10.3 0.117 0.136 14.403 14.434 integrate_v_rspace 128 11.3 0.003 0.003 14.285 14.323 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.936 12.982 calculate_rho_elec 128 8.7 0.087 0.105 12.936 12.981 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.248 12.255 cp_fm_redistribute_end 83 14.4 7.119 12.183 7.131 12.184 cp_fm_diag_elpa_base 83 14.4 4.817 11.725 5.033 12.089 init_scf_run 11 5.9 0.000 0.001 11.461 11.462 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.461 11.462 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.977 11.336 make_images_data 5014 15.6 0.064 0.071 8.765 10.758 multiply_cannon_metrocomm4 27577 15.6 0.096 0.111 3.735 10.650 mp_irecv_dv 69486 16.3 3.541 10.262 3.541 10.262 hybrid_alltoall_any 5200 16.5 0.343 1.499 7.437 10.013 dbcsr_mm_accdrv_process 62242 16.2 4.483 5.170 9.052 9.665 wfi_extrapolate 11 7.9 0.001 0.001 8.390 8.390 pw_transfer 1547 11.6 0.085 0.104 7.816 7.870 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.593 7.652 grid_integrate_task_list 128 12.3 7.145 7.439 7.145 7.439 density_rs2pw 128 9.7 0.006 0.006 6.675 7.233 cp_fm_cholesky_decompose 22 10.9 6.961 7.040 6.961 7.040 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.187 7.002 fft_wrap_pw1pw2_140 523 13.2 0.470 0.518 6.652 6.719 calculate_dm_sparse 128 9.5 0.001 0.001 6.476 6.645 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.184 6.195 mp_sum_l 7870 13.0 4.016 6.062 4.016 6.062 rs_pw_transfer 1046 11.9 0.014 0.017 5.475 6.009 fft3d_ps 1291 14.7 2.773 2.919 5.964 6.004 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.293 5.473 mp_alltoall_d11v 2415 14.1 4.386 5.380 4.386 5.380 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.292 5.360 grid_collocate_task_list 128 9.7 4.911 5.304 4.911 5.304 mp_allgather_i34 2507 14.6 1.865 4.924 1.865 4.924 potential_pw2rs 128 12.3 0.014 0.016 4.806 4.830 dbcsr_complete_redistribute 395 12.7 0.769 0.857 3.300 4.146 mp_sum_d 4469 12.2 2.634 4.010 2.634 4.010 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.273000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.000000, yerr=3.717282 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 949.460992E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4083 57222. MP_Allreduce 11246 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_ISendRecv 15748 75008. MP_Wait 29528 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.117 177.001 177.002 qs_mol_dyn_low 1 2.0 0.003 0.003 175.011 176.521 qs_forces 11 3.9 0.003 0.003 174.869 174.872 qs_energies 11 4.9 0.002 0.011 168.363 168.375 scf_env_do_scf 11 5.9 0.001 0.001 152.200 152.201 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.098 117.099 velocity_verlet 10 3.0 0.001 0.001 111.581 111.583 dbcsr_multiply_generic 2485 12.5 0.180 0.184 81.721 82.913 qs_scf_new_mos 116 7.6 0.001 0.001 80.799 81.136 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.798 81.135 ot_scf_mini 116 9.6 0.004 0.004 76.696 77.086 multiply_cannon 2485 13.5 0.493 0.512 61.811 66.661 multiply_cannon_loop 2485 14.5 0.851 0.880 58.807 61.539 ot_mini 116 10.6 0.001 0.001 42.218 42.621 mp_waitall_1 176908 16.5 25.468 35.735 25.468 35.735 init_scf_loop 11 6.9 0.001 0.003 35.001 35.002 prepare_preconditioner 11 7.9 0.000 0.000 30.977 31.027 make_preconditioner 11 8.9 0.000 0.001 30.977 31.027 rebuild_ks_matrix 127 8.3 0.001 0.001 29.950 30.383 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.949 30.383 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.617 30.049 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.028 27.422 multiply_cannon_multrec 19880 15.5 13.525 16.794 22.554 25.957 multiply_cannon_metrocomm3 19880 15.5 0.059 0.063 15.005 24.817 qs_ot_get_derivative 116 11.6 0.001 0.002 22.780 23.181 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.540 20.520 apply_single 127 13.6 0.001 0.001 19.540 20.519 qs_ot_get_p 127 10.4 0.001 0.001 19.946 20.426 ot_diis_step 116 11.6 0.018 0.032 19.339 19.349 make_m2s 4970 13.5 0.080 0.086 14.906 15.855 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.661 15.668 multiply_cannon_sync_h2d 19880 15.5 14.226 15.667 14.226 15.667 make_images 4970 14.5 1.154 1.237 14.675 15.621 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.673 14.674 cp_fm_cholesky_invert 11 10.9 14.417 14.426 14.417 14.426 sum_up_and_integrate 127 10.3 0.132 0.145 14.115 14.139 integrate_v_rspace 127 11.3 0.003 0.004 13.983 14.007 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.905 12.946 calculate_rho_elec 127 8.7 0.130 0.145 12.905 12.945 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.582 11.583 cp_fm_redistribute_end 82 14.4 4.347 11.517 4.362 11.518 cp_fm_diag_elpa_base 82 14.4 6.726 10.966 7.136 11.432 init_scf_run 11 5.9 0.000 0.001 11.145 11.146 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.145 11.146 make_images_data 4970 15.5 0.059 0.066 9.301 10.687 hybrid_alltoall_any 5155 16.4 0.426 1.945 8.087 9.817 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.911 9.187 multiply_cannon_metrocomm4 17395 15.5 0.058 0.068 3.352 9.149 mp_irecv_dv 49801 16.2 3.234 8.910 3.234 8.910 dbcsr_mm_accdrv_process 41158 16.2 4.806 5.599 8.483 8.697 pw_transfer 1535 11.6 0.084 0.103 7.787 7.885 fft_wrap_pw1pw2 1281 12.7 0.009 0.011 7.566 7.670 grid_integrate_task_list 127 12.3 7.235 7.589 7.235 7.589 cp_fm_upper_to_full 104 14.5 5.845 7.525 5.845 7.525 wfi_extrapolate 11 7.9 0.001 0.001 7.361 7.361 cp_fm_cholesky_decompose 22 10.9 7.306 7.332 7.306 7.332 fft_wrap_pw1pw2_140 519 13.2 0.473 0.524 6.644 6.751 density_rs2pw 127 9.7 0.005 0.006 6.376 6.749 dbcsr_complete_redistribute 393 12.7 1.174 1.199 4.612 6.444 calculate_dm_sparse 127 9.5 0.001 0.002 6.279 6.387 fft3d_ps 1281 14.7 2.675 2.881 5.848 5.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.593 5.602 grid_collocate_task_list 127 9.7 5.032 5.402 5.032 5.402 rs_pw_transfer 1038 11.9 0.014 0.014 4.950 5.309 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.597 5.278 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.446 5.274 mp_alltoall_d11v 2401 14.1 4.364 4.985 4.364 4.985 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.656 4.774 potential_pw2rs 127 12.3 0.020 0.022 4.517 4.543 mp_sum_l 7804 13.0 3.235 4.488 3.235 4.488 mp_allgather_i34 2485 14.5 1.543 4.469 1.543 4.469 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.340 4.100 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.961 3.994 mp_alltoall_i22 712 14.1 1.983 3.893 1.983 3.893 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.753 3.753 calculate_first_density_matrix 1 7.0 0.000 0.003 3.605 3.609 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.002000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.545455, yerr=13.812798 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 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 1.164816E+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 1.770319E+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 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_ISendRecv 11776 75008. MP_Wait 28330 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 0.021 0.033 185.524 185.526 qs_mol_dyn_low 1 2.0 0.003 0.004 185.127 185.140 qs_forces 11 3.9 0.003 0.003 185.011 185.018 qs_energies 11 4.9 0.003 0.007 177.997 178.006 scf_env_do_scf 11 5.9 0.001 0.001 161.483 161.495 velocity_verlet 10 3.0 0.001 0.001 122.978 122.980 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.285 115.287 qs_scf_new_mos 117 7.6 0.001 0.001 79.784 80.073 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.783 80.072 dbcsr_multiply_generic 2507 12.6 0.190 0.195 79.082 79.763 ot_scf_mini 117 9.6 0.004 0.004 75.282 75.591 multiply_cannon 2507 13.6 0.558 0.594 54.749 57.233 multiply_cannon_loop 2507 14.6 1.185 1.209 50.959 52.742 init_scf_loop 11 6.9 0.001 0.003 46.068 46.069 ot_mini 117 10.6 0.001 0.001 42.045 42.372 prepare_preconditioner 11 7.9 0.000 0.000 41.970 41.995 make_preconditioner 11 8.9 0.001 0.005 41.970 41.995 make_full_inverse_cholesky 11 9.9 0.000 0.001 35.687 40.538 multiply_cannon_multrec 30084 15.6 14.108 19.121 26.013 30.572 rebuild_ks_matrix 128 8.3 0.001 0.001 28.975 29.306 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 28.975 29.306 mp_waitall_1 153770 16.5 17.419 27.221 17.419 27.221 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.190 26.486 qs_ot_get_derivative 117 11.6 0.001 0.002 22.475 22.793 make_m2s 5014 13.6 0.096 0.099 20.019 21.125 make_images 5014 14.6 1.935 2.267 19.714 20.823 qs_ot_get_p 128 10.4 0.001 0.002 19.512 19.864 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.984 19.516 apply_single 128 13.6 0.001 0.001 18.984 19.515 ot_diis_step 117 11.6 0.017 0.018 19.451 19.453 cp_fm_cholesky_invert 11 10.9 16.215 16.224 16.215 16.224 cp_fm_upper_to_full 105 14.7 10.872 16.070 10.872 16.070 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.427 15.478 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.487 15.291 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.147 14.148 sum_up_and_integrate 128 10.3 0.141 0.153 14.061 14.086 integrate_v_rspace 128 11.3 0.003 0.004 13.920 13.950 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.132 13.159 calculate_rho_elec 128 8.7 0.175 0.190 13.131 13.158 multiply_cannon_sync_h2d 30084 15.6 11.797 13.043 11.797 13.043 make_images_data 5014 15.6 0.063 0.067 10.757 12.639 dbcsr_complete_redistribute 395 12.7 1.502 1.618 8.877 12.528 dbcsr_mm_accdrv_process 62264 16.2 7.304 8.126 11.482 11.962 hybrid_alltoall_any 5200 16.5 0.525 2.214 9.655 11.588 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.498 11.134 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.084 11.086 cp_fm_redistribute_end 83 14.4 1.892 11.019 1.905 11.025 cp_fm_diag_elpa_base 83 14.4 8.511 10.421 9.087 10.914 init_scf_run 11 5.9 0.000 0.001 10.641 10.642 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.640 10.642 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.260 9.826 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.296 9.531 mp_alltoall_i22 716 14.1 5.476 9.215 5.476 9.215 grid_integrate_task_list 128 12.3 7.571 8.040 7.571 8.040 pw_transfer 1547 11.6 0.085 0.102 7.864 7.945 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.637 7.722 cp_fm_cholesky_decompose 22 10.9 7.480 7.579 7.480 7.579 wfi_extrapolate 11 7.9 0.001 0.001 7.534 7.534 multiply_cannon_metrocomm4 25070 15.6 0.075 0.085 2.758 6.877 fft_wrap_pw1pw2_140 523 13.2 0.482 0.488 6.753 6.843 mp_irecv_dv 76098 16.2 2.613 6.615 2.613 6.615 density_rs2pw 128 9.7 0.005 0.006 6.224 6.405 calculate_dm_sparse 128 9.5 0.001 0.002 6.167 6.275 fft3d_ps 1291 14.7 2.796 2.896 5.857 5.938 grid_collocate_task_list 128 9.7 5.212 5.564 5.212 5.564 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.444 5.475 mp_alltoall_d11v 2415 14.1 4.805 5.255 4.805 5.255 rs_pw_transfer 1046 11.9 0.013 0.014 4.557 4.854 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.396 4.469 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.325 4.410 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.399 4.400 potential_pw2rs 128 12.3 0.022 0.023 4.257 4.272 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.170 4.220 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.526000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1095.636364, yerr=23.542120 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.481425E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57898. MP_Allreduce 11057 1172. MP_Sync 87 MP_Alltoall 1724 18848449. MP_ISendRecv 7740 122880. MP_Wait 20114 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 0.018 0.033 169.009 169.009 qs_mol_dyn_low 1 2.0 0.003 0.003 168.605 168.618 qs_forces 11 3.9 0.003 0.003 168.496 168.499 qs_energies 11 4.9 0.001 0.002 161.251 161.259 scf_env_do_scf 11 5.9 0.001 0.001 144.397 144.409 velocity_verlet 10 3.0 0.001 0.001 111.288 111.292 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 109.207 109.209 dbcsr_multiply_generic 2527 12.6 0.183 0.188 74.231 74.742 qs_scf_new_mos 118 7.6 0.001 0.001 73.574 73.653 qs_scf_loop_do_ot 118 8.6 0.001 0.001 73.573 73.652 ot_scf_mini 118 9.6 0.004 0.004 69.106 69.166 multiply_cannon 2527 13.6 0.586 0.611 54.556 59.468 multiply_cannon_loop 2527 14.6 0.451 0.461 49.965 50.885 ot_mini 118 10.6 0.001 0.001 39.547 39.610 init_scf_loop 11 6.9 0.000 0.000 35.040 35.044 mp_waitall_1 130650 16.6 26.076 33.373 26.076 33.373 prepare_preconditioner 11 7.9 0.000 0.000 31.261 31.287 make_preconditioner 11 8.9 0.000 0.000 31.261 31.287 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.998 29.275 rebuild_ks_matrix 129 8.3 0.001 0.001 28.539 28.618 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.539 28.617 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.089 26.158 multiply_cannon_multrec 10108 15.6 10.472 14.267 17.814 21.031 ot_diis_step 118 11.6 0.020 0.021 19.871 19.871 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.410 19.746 apply_single 129 13.6 0.001 0.001 19.410 19.746 qs_ot_get_derivative 118 11.6 0.002 0.002 19.607 19.676 multiply_cannon_metrocomm3 10108 15.6 0.023 0.025 12.385 19.332 make_m2s 5054 13.6 0.066 0.069 16.143 18.440 make_images 5054 14.6 2.314 2.714 15.836 18.125 cp_fm_cholesky_invert 11 10.9 17.711 17.717 17.711 17.717 qs_ot_get_p 129 10.4 0.001 0.001 16.558 16.621 sum_up_and_integrate 129 10.3 0.184 0.193 13.989 14.032 integrate_v_rspace 129 11.3 0.004 0.004 13.805 13.857 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.093 13.140 calculate_rho_elec 129 8.7 0.260 0.271 13.093 13.139 qs_ot_p2m_diag 83 11.4 0.496 0.501 12.900 12.917 make_images_data 5054 15.6 0.053 0.061 9.859 12.508 multiply_cannon_sync_h2d 10108 15.6 11.728 12.446 11.728 12.446 hybrid_alltoall_any 5240 16.5 0.823 3.661 9.723 11.906 cp_dbcsr_syevd 83 12.4 0.005 0.005 11.780 11.781 init_scf_run 11 5.9 0.000 0.001 10.083 10.084 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.083 10.083 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.831 8.832 cp_fm_diag_elpa_base 83 14.4 8.592 8.660 8.824 8.824 grid_integrate_task_list 129 12.3 7.805 8.186 7.805 8.186 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.813 7.865 cp_fm_cholesky_decompose 22 10.9 7.752 7.845 7.752 7.845 mp_allgather_i34 2527 14.6 2.786 7.743 2.786 7.743 pw_transfer 1559 11.6 0.084 0.091 7.689 7.708 dbcsr_mm_accdrv_process 20926 16.1 2.755 3.485 6.966 7.621 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.467 7.491 multiply_cannon_metrocomm1 10108 15.6 0.028 0.029 4.429 7.408 wfi_extrapolate 11 7.9 0.001 0.001 7.204 7.204 fft_wrap_pw1pw2_140 527 13.2 0.506 0.528 6.606 6.631 calculate_dm_sparse 129 9.5 0.001 0.001 6.116 6.195 density_rs2pw 129 9.7 0.005 0.006 5.867 6.163 grid_collocate_task_list 129 9.7 5.529 5.781 5.529 5.781 dbcsr_complete_redistribute 395 12.7 2.129 2.232 5.295 5.679 fft3d_ps 1301 14.7 2.739 2.816 5.615 5.639 mp_alltoall_d11v 2423 14.1 4.785 5.431 4.785 5.431 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.231 5.232 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.115 5.126 rs_pw_transfer 1054 12.0 0.013 0.013 3.975 4.278 multiply_cannon_metrocomm4 7581 15.6 0.023 0.026 1.851 4.261 mp_irecv_dv 29086 15.9 1.816 4.191 1.816 4.191 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.043 4.072 potential_pw2rs 129 12.3 0.027 0.028 3.970 3.982 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.548 3.844 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.505 3.822 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.718 3.765 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.509 3.587 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.505 3.525 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.009000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1392.636364, yerr=34.452267 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_performance_tests/20/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 11.696233E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.002401E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350154512 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 59285. MP_Allreduce 10977 1514. MP_Sync 87 MP_Alltoall 1712 36974159. MP_ISendRecv 3584 218624. MP_Wait 11594 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.048 285.179 285.179 qs_mol_dyn_low 1 2.0 0.003 0.003 284.635 284.646 qs_forces 11 3.9 0.003 0.003 284.549 284.550 qs_energies 11 4.9 0.001 0.002 276.093 276.106 scf_env_do_scf 11 5.9 0.001 0.001 254.497 254.509 velocity_verlet 10 3.0 0.001 0.001 206.372 206.380 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 130.876 130.878 init_scf_loop 11 6.9 0.000 0.000 123.367 123.369 prepare_preconditioner 11 7.9 0.000 0.000 118.704 118.736 make_preconditioner 11 8.9 0.000 0.000 118.704 118.736 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.834 115.845 qs_scf_new_mos 117 7.6 0.001 0.001 89.247 89.354 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.246 89.353 ot_scf_mini 117 9.6 0.004 0.004 84.499 84.531 dbcsr_multiply_generic 2507 12.6 0.213 0.219 82.187 82.718 cp_fm_upper_to_full 105 14.8 52.725 75.502 52.725 75.502 multiply_cannon 2507 13.6 0.704 0.757 58.188 58.920 multiply_cannon_loop 2507 14.6 0.470 0.483 54.595 55.853 ot_mini 117 10.6 0.001 0.001 43.839 43.873 dbcsr_complete_redistribute 395 12.7 3.984 4.028 29.505 42.446 copy_fm_to_dbcsr 209 11.7 0.002 0.002 26.157 39.040 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.825 36.550 mp_alltoall_i22 716 14.1 21.642 34.550 21.642 34.550 rebuild_ks_matrix 128 8.3 0.001 0.001 33.202 33.242 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 33.201 33.242 cp_fm_cholesky_invert 11 10.9 33.025 33.031 33.025 33.031 mp_waitall_1 105466 16.7 27.776 31.595 27.776 31.595 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.001 31.040 qs_ot_get_p 128 10.4 0.001 0.001 25.366 25.371 qs_ot_get_derivative 117 11.6 0.002 0.002 23.947 23.985 qs_ot_p2m_diag 83 11.4 0.878 0.882 21.380 21.410 make_m2s 5014 13.6 0.076 0.078 19.470 20.361 make_images 5014 14.6 3.726 3.854 18.993 19.888 ot_diis_step 117 11.6 0.022 0.022 19.864 19.865 multiply_cannon_metrocomm3 10028 15.6 0.024 0.024 18.607 19.775 cp_dbcsr_syevd 83 12.4 0.005 0.006 19.678 19.681 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.110 19.310 apply_single 128 13.6 0.001 0.001 19.110 19.309 multiply_cannon_multrec 10028 15.6 10.461 12.156 17.838 17.919 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.522 16.523 cp_fm_diag_elpa_base 83 14.4 12.227 13.758 16.518 16.518 multiply_cannon_sync_h2d 10028 15.6 15.659 15.676 15.659 15.676 sum_up_and_integrate 128 10.3 0.321 0.323 15.516 15.611 integrate_v_rspace 128 11.3 0.004 0.004 15.194 15.289 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.863 14.880 calculate_rho_elec 128 8.7 0.483 0.483 14.862 14.880 hybrid_alltoall_any 5200 16.5 1.299 3.026 10.490 12.297 make_images_data 5014 15.6 0.060 0.063 10.327 12.031 init_scf_run 11 5.9 0.000 0.001 11.603 11.604 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.603 11.604 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.365 9.401 dbcsr_mm_accdrv_process 20762 16.1 3.877 5.537 7.142 8.960 cp_fm_cholesky_decompose 22 10.9 8.777 8.791 8.777 8.791 grid_integrate_task_list 128 12.3 8.542 8.699 8.542 8.699 wfi_extrapolate 11 7.9 0.001 0.001 8.570 8.570 pw_transfer 1547 11.6 0.090 0.091 8.210 8.213 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.977 7.981 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.979 7.980 fft_wrap_pw1pw2_140 523 13.2 0.539 0.544 7.089 7.098 mp_alltoall_d11v 2415 14.1 6.797 6.917 6.797 6.917 calculate_dm_sparse 128 9.5 0.001 0.001 6.592 6.688 grid_collocate_task_list 128 9.7 6.335 6.366 6.335 6.366 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.232 6.322 copy_dbcsr_to_fm 186 11.8 0.004 0.004 5.982 6.051 fft3d_ps 1291 14.7 2.757 2.768 6.020 6.029 density_rs2pw 128 9.7 0.005 0.005 5.960 5.988 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=285.179000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2648.000000, yerr=182.289979 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 1.261920E+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 12184794. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.038 85.051 85.052 qs_energies 1 2.0 0.000 0.000 84.624 84.630 ls_scf 1 3.0 0.000 0.001 83.718 83.725 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.830 72.999 multiply_cannon 111 7.7 0.017 0.020 56.026 57.259 multiply_cannon_loop 111 8.7 0.210 0.221 52.552 53.879 ls_scf_main 1 4.0 0.000 0.001 52.353 52.353 density_matrix_trs4 2 5.0 0.002 0.003 46.864 46.945 ls_scf_init_scf 1 4.0 0.000 0.002 28.321 28.322 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.174 27.230 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.069 25.090 mp_waitall_1 11316 10.9 22.241 25.014 22.241 25.014 multiply_cannon_multrec 2664 9.7 8.184 8.901 15.492 17.179 multiply_cannon_sync_h2d 2664 9.7 13.932 15.807 13.932 15.807 make_m2s 222 7.7 0.008 0.011 13.105 13.703 make_images 222 8.7 0.099 0.108 13.084 13.683 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.533 11.762 make_images_data 222 9.7 0.004 0.005 7.626 8.226 hybrid_alltoall_any 227 10.6 0.215 1.835 6.515 7.974 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.634 6.927 7.863 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.400 7.732 dbcsr_mm_accdrv_process_sort 4760 11.4 6.215 7.097 6.215 7.097 calculate_norms 4752 9.8 5.561 6.161 5.561 6.161 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.075 5.178 mp_sum_l 807 5.4 3.154 4.572 3.154 4.572 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.042 3.730 mp_irecv_dv 6231 10.9 2.024 3.713 2.024 3.713 make_images_sizes 222 9.7 0.000 0.000 0.829 3.553 mp_alltoall_i44 222 10.7 0.829 3.553 0.829 3.553 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.356 3.348 arnoldi_extremal 4 6.8 0.000 0.000 3.216 3.243 arnoldi_normal_ev 4 7.8 0.001 0.003 3.216 3.243 build_subspace 16 8.4 0.009 0.012 3.113 3.115 ls_scf_post 1 4.0 0.000 0.001 3.044 3.051 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.897 dbcsr_special_finalize 555 9.7 0.005 0.006 2.299 2.853 dbcsr_merge_single_wm 555 10.7 0.461 0.589 2.291 2.845 make_images_pack 222 9.7 2.206 2.624 2.208 2.626 dbcsr_sort_data 658 11.4 2.090 2.579 2.090 2.579 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.321 2.552 dbcsr_matrix_vector_mult_local 304 10.0 2.071 2.454 2.073 2.456 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.217 2.312 buffer_matrices_ensure_size 222 8.7 1.772 2.122 1.772 2.122 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.729 1.730 rebuild_ks_matrix 3 7.3 0.000 0.000 1.720 1.721 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.720 1.721 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.052000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 2.118156E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.043 91.114 91.114 qs_energies 1 2.0 0.000 0.000 90.672 90.676 ls_scf 1 3.0 0.000 0.001 89.362 89.365 dbcsr_multiply_generic 111 6.7 0.015 0.017 75.576 75.938 multiply_cannon 111 7.7 0.028 0.038 53.410 57.801 ls_scf_main 1 4.0 0.000 0.001 55.135 55.139 multiply_cannon_loop 111 8.7 0.116 0.123 50.122 53.691 density_matrix_trs4 2 5.0 0.002 0.003 49.520 49.716 ls_scf_init_scf 1 4.0 0.000 0.001 30.711 30.712 mp_waitall_1 9246 10.9 21.312 30.472 21.312 30.472 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.549 29.655 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.143 27.162 multiply_cannon_multrec 1332 9.7 13.107 16.108 22.296 26.029 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 12.025 20.995 make_m2s 222 7.7 0.006 0.008 15.218 15.951 make_images 222 8.7 1.570 1.921 15.188 15.923 dbcsr_mm_accdrv_process 4041 10.4 0.282 0.448 8.788 10.348 dbcsr_mm_accdrv_process_sort 4041 11.4 8.382 9.900 8.382 9.900 make_images_data 222 9.7 0.004 0.004 8.687 9.724 mp_sum_l 807 5.4 5.647 9.415 5.647 9.415 hybrid_alltoall_any 227 10.6 0.523 2.443 8.064 9.131 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.462 7.595 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.222 7.540 mp_irecv_dv 3311 11.0 3.203 7.473 3.203 7.473 calculate_norms 2376 9.8 5.989 6.651 5.989 6.651 multiply_cannon_sync_h2d 1332 9.7 4.787 6.044 4.787 6.044 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.017 5.222 arnoldi_extremal 4 6.8 0.000 0.000 4.647 4.687 arnoldi_normal_ev 4 7.8 0.001 0.005 4.647 4.687 build_subspace 16 8.4 0.014 0.021 4.382 4.384 ls_scf_post 1 4.0 0.000 0.001 3.516 3.520 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.143 3.366 ls_scf_store_result 1 5.0 0.000 0.000 3.243 3.337 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.215 2.736 3.217 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.493 2.555 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.227 2.530 mp_allgather_i34 111 8.7 0.995 2.446 0.995 2.446 make_images_pack 222 9.7 2.026 2.385 2.028 2.387 dbcsr_sort_data 436 11.2 1.832 2.103 1.832 2.103 dbcsr_data_new 4174 10.1 1.601 1.847 1.601 1.847 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.824 1.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.114000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 2.697617E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.085 94.268 94.269 qs_energies 1 2.0 0.000 0.000 93.605 93.613 ls_scf 1 3.0 0.000 0.001 92.190 92.201 dbcsr_multiply_generic 111 6.7 0.016 0.020 77.058 77.271 ls_scf_main 1 4.0 0.000 0.001 57.913 57.918 multiply_cannon 111 7.7 0.043 0.095 52.958 56.968 multiply_cannon_loop 111 8.7 0.100 0.107 49.328 53.333 density_matrix_trs4 2 5.0 0.002 0.003 52.084 52.214 mp_waitall_1 7374 11.0 24.046 33.854 24.046 33.854 ls_scf_init_scf 1 4.0 0.000 0.001 30.709 30.715 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.524 29.585 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.134 27.155 multiply_cannon_multrec 888 9.7 12.519 15.167 21.030 24.238 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.304 22.877 make_m2s 222 7.7 0.006 0.007 17.187 18.459 make_images 222 8.7 1.961 2.290 17.148 18.416 make_images_data 222 9.7 0.003 0.004 9.803 10.906 hybrid_alltoall_any 227 10.6 0.619 2.832 9.462 10.862 mp_sum_l 807 5.4 5.351 9.376 5.351 9.376 dbcsr_mm_accdrv_process 3754 10.4 0.252 0.409 8.029 9.208 dbcsr_mm_accdrv_process_sort 3754 11.4 7.659 8.799 7.659 8.799 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.236 7.487 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.560 7.122 multiply_cannon_sync_h2d 888 9.7 6.085 7.122 6.085 7.122 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.462 7.040 mp_irecv_dv 2335 11.1 2.448 6.997 2.448 6.997 arnoldi_extremal 4 6.8 0.000 0.000 5.054 5.079 arnoldi_normal_ev 4 7.8 0.001 0.005 5.054 5.079 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.883 5.065 build_subspace 16 8.4 0.014 0.020 4.748 4.753 calculate_norms 1584 9.8 4.273 4.632 4.273 4.632 mp_allgather_i34 111 8.7 1.474 3.982 1.474 3.982 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.412 3.753 dbcsr_matrix_vector_mult_local 304 10.0 3.009 3.592 3.011 3.594 ls_scf_post 1 4.0 0.000 0.001 3.568 3.578 ls_scf_store_result 1 5.0 0.000 0.000 3.285 3.392 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.720 2.800 make_images_sizes 222 9.7 0.000 0.000 1.094 2.148 mp_alltoall_i44 222 10.7 1.094 2.147 1.094 2.147 make_images_pack 222 9.7 1.815 2.134 1.818 2.137 dbcsr_sort_data 325 11.1 1.882 2.136 1.882 2.136 dbcsr_finalize 304 7.8 0.026 0.032 1.615 1.918 dbcsr_data_release 9322 10.9 1.305 1.915 1.305 1.915 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.891 1.893 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.269000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2169.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 3.348726E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.051 96.848 96.851 qs_energies 1 2.0 0.000 0.000 96.252 96.258 ls_scf 1 3.0 0.000 0.001 94.619 94.624 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.587 78.853 ls_scf_main 1 4.0 0.000 0.001 58.916 58.921 multiply_cannon 111 7.7 0.055 0.138 51.695 55.954 density_matrix_trs4 2 5.0 0.002 0.002 52.860 53.009 multiply_cannon_loop 111 8.7 0.115 0.125 46.632 49.671 ls_scf_init_scf 1 4.0 0.000 0.002 32.429 32.430 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.292 31.345 mp_waitall_1 6438 11.0 22.965 29.970 22.965 29.970 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.771 28.786 multiply_cannon_multrec 1332 9.7 14.151 17.400 22.005 24.393 make_m2s 222 7.7 0.007 0.008 21.147 22.590 make_images 222 8.7 3.128 3.593 21.097 22.541 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.308 17.032 make_images_data 222 9.7 0.004 0.004 11.832 13.444 hybrid_alltoall_any 227 10.6 0.797 3.829 11.133 12.839 dbcsr_mm_accdrv_process 3641 10.4 0.227 0.401 7.476 8.954 dbcsr_mm_accdrv_process_sort 3641 11.4 7.089 8.546 7.089 8.546 mp_sum_l 807 5.4 4.170 7.361 4.170 7.361 multiply_cannon_sync_h2d 1332 9.7 5.478 6.474 5.478 6.474 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.069 6.089 mp_irecv_dv 3229 10.9 2.045 6.003 2.045 6.003 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.152 5.807 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.652 5.396 arnoldi_extremal 4 6.8 0.000 0.000 5.225 5.241 arnoldi_normal_ev 4 7.8 0.001 0.005 5.225 5.241 build_subspace 16 8.4 0.014 0.021 4.888 4.896 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.641 4.800 mp_allgather_i34 111 8.7 2.199 4.555 2.199 4.555 calculate_norms 2376 9.8 4.184 4.548 4.184 4.548 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.583 3.897 dbcsr_matrix_vector_mult_local 304 10.0 3.177 3.674 3.179 3.676 dbcsr_sort_data 658 11.4 3.038 3.450 3.038 3.450 ls_scf_post 1 4.0 0.000 0.001 3.274 3.279 dbcsr_special_finalize 555 9.7 0.006 0.007 2.782 3.223 dbcsr_merge_single_wm 555 10.7 0.530 0.656 2.773 3.215 ls_scf_store_result 1 5.0 0.000 0.000 3.003 3.076 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.903 2.969 dbcsr_data_release 10477 10.7 1.588 2.394 1.588 2.394 dbcsr_finalize 304 7.8 0.049 0.061 1.794 1.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.851000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2702.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 4.628595E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.059 98.784 98.786 qs_energies 1 2.0 0.000 0.000 98.027 98.031 ls_scf 1 3.0 0.000 0.000 96.118 96.122 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.950 78.174 ls_scf_main 1 4.0 0.000 0.000 61.859 61.860 multiply_cannon 111 7.7 0.088 0.215 55.436 60.782 density_matrix_trs4 2 5.0 0.002 0.003 54.885 54.986 multiply_cannon_loop 111 8.7 0.069 0.080 50.869 52.410 mp_waitall_1 5481 11.0 26.584 32.361 26.584 32.361 ls_scf_init_scf 1 4.0 0.000 0.000 30.638 30.643 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.465 29.500 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.302 27.314 multiply_cannon_multrec 444 9.7 14.036 16.312 21.032 23.339 make_m2s 222 7.7 0.004 0.005 17.664 20.197 make_images 222 8.7 3.715 4.427 17.603 20.137 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.407 16.689 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.070 15.295 make_images_data 222 9.7 0.003 0.004 9.906 12.423 hybrid_alltoall_any 227 10.6 0.790 3.781 9.737 12.213 multiply_cannon_sync_h2d 444 9.7 6.524 7.942 6.524 7.942 dbcsr_mm_accdrv_process 3003 10.4 0.186 0.339 6.703 7.838 dbcsr_mm_accdrv_process_sort 3003 11.4 6.389 7.495 6.389 7.495 mp_allgather_i34 111 8.7 2.807 7.009 2.807 7.009 arnoldi_extremal 4 6.8 0.000 0.000 5.777 5.792 arnoldi_normal_ev 4 7.8 0.002 0.005 5.777 5.792 build_subspace 16 8.4 0.015 0.020 5.384 5.393 mp_sum_l 807 5.4 2.892 4.893 2.892 4.893 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.603 4.771 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.163 4.341 dbcsr_matrix_vector_mult_local 304 10.0 3.677 4.143 3.679 4.145 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.640 3.919 mp_irecv_dv 1241 11.2 1.621 3.895 1.621 3.895 calculate_norms 792 9.8 3.560 3.715 3.560 3.715 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.962 3.696 ls_scf_post 1 4.0 0.000 0.000 3.621 3.624 make_images_sizes 222 9.7 0.000 0.000 1.109 3.468 mp_alltoall_i44 222 10.7 1.109 3.468 1.109 3.468 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.368 3.466 ls_scf_store_result 1 5.0 0.000 0.000 3.396 3.434 dbcsr_finalize 304 7.8 0.062 0.078 2.207 2.325 dbcsr_merge_all 275 8.9 0.471 0.524 2.056 2.158 dbcsr_data_release 10123 10.8 1.329 1.978 1.329 1.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.786000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3655.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb_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 8.785134E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.080 0.099 107.983 107.984 qs_energies 1 2.0 0.000 0.000 106.499 106.512 ls_scf 1 3.0 0.000 0.000 103.610 103.624 dbcsr_multiply_generic 111 6.7 0.024 0.027 77.770 77.893 ls_scf_main 1 4.0 0.000 0.000 65.924 65.924 density_matrix_trs4 2 5.0 0.002 0.003 57.030 57.102 multiply_cannon 111 7.7 0.101 0.165 50.032 51.692 multiply_cannon_loop 111 8.7 0.067 0.070 46.666 47.627 ls_scf_init_scf 1 4.0 0.000 0.000 34.002 34.002 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.677 32.689 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.799 29.809 mp_waitall_1 4569 11.1 22.616 26.614 22.616 26.614 make_m2s 222 7.7 0.005 0.005 24.045 24.932 make_images 222 8.7 4.585 4.996 23.939 24.824 multiply_cannon_multrec 444 9.7 17.877 18.442 22.488 23.043 hybrid_alltoall_any 227 10.6 1.663 3.633 12.989 15.895 make_images_data 222 9.7 0.003 0.003 13.293 15.651 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.736 11.501 multiply_cannon_sync_h2d 444 9.7 8.841 8.894 8.841 8.894 arnoldi_extremal 4 6.8 0.000 0.000 7.385 7.397 arnoldi_normal_ev 4 7.8 0.003 0.009 7.385 7.397 build_subspace 16 8.4 0.026 0.035 6.838 6.847 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.466 5.616 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.091 5.358 dbcsr_matrix_vector_mult_local 304 10.0 4.999 5.313 5.002 5.315 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.837 4.931 dbcsr_mm_accdrv_process 1814 10.4 0.265 0.360 4.435 4.615 dbcsr_mm_accdrv_process_sort 1814 11.4 4.114 4.255 4.114 4.255 ls_scf_post 1 4.0 0.000 0.000 3.685 3.698 make_images_sizes 222 9.7 0.000 0.000 1.428 3.671 mp_alltoall_i44 222 10.7 1.427 3.671 1.427 3.671 ls_scf_store_result 1 5.0 0.000 0.000 3.427 3.440 calculate_norms 792 9.8 3.245 3.278 3.245 3.278 mp_allgather_i34 111 8.7 1.010 3.155 1.010 3.155 dbcsr_finalize 304 7.8 0.082 0.089 3.086 3.146 dbcsr_complete_redistribute 5 7.6 1.448 1.493 2.787 2.929 dbcsr_merge_all 275 8.9 0.890 0.917 2.873 2.923 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.858 2.858 dbcsr_data_release 12724 10.6 2.327 2.825 2.327 2.825 matrix_ls_to_qs 2 6.0 0.000 0.000 2.416 2.572 dbcsr_sort_data 325 11.1 2.444 2.515 2.444 2.515 dbcsr_new_transposed 4 7.5 0.242 0.251 2.293 2.303 dbcsr_frobenius_norm 74 6.6 2.056 2.131 2.187 2.231 mp_sum_l 807 5.4 1.365 2.209 1.365 2.209 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.206 dbcsr_add_anytype 103 7.2 0.859 0.891 2.131 2.205 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.192 2.194 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.984000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6895.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 4f62eeb4be0c93bedfa435a5b207aab66c0dc9cb Summary: empty Status: OK