=== 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: 7123f6cb9512cd8f56af81252de383ca40d906e7 ################# 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 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # 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. # # Last update: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(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)) 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__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 += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.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.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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/01 job id: 50554820 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/02 job id: 50554821 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/03 job id: 50554822 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/04 job id: 50554824 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/05 job id: 50554826 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/06 job id: 50554827 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/07 job id: 50554829 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/08 job id: 50554830 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/09 job id: 50554831 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/10 job id: 50554832 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/11 job id: 50554833 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/12 job id: 50554836 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/13 job id: 50554838 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/14 job id: 50554839 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/15 job id: 50554841 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/16 job id: 50554845 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/17 job id: 50554846 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/18 job id: 50554847 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/19 job id: 50554848 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/20 job id: 50554849 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/21 job id: 50554850 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/22 job id: 50554852 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/23 job id: 50554856 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/24 job id: 50554860 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/25 job id: 50554864 --- 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/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/26 job id: 50554867 --- 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 ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/27 job id: 50554872 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ 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]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.035 138.956 138.960 farming_run 1 2.0 138.203 138.206 138.909 138.919 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.490551E+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 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.032 116.258 116.265 qs_energies 1 2.0 0.000 0.000 116.047 116.050 mp2_main 1 3.0 0.000 0.000 113.726 113.729 mp2_gpw_main 1 4.0 0.028 0.033 112.531 112.535 mp2_ri_gpw_compute_in 1 5.0 0.174 0.220 93.224 93.578 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.717 55.073 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.167 41.132 46.254 get_2c_integrals 1 6.0 0.008 0.009 37.156 38.334 integrate_v_rspace 273 8.0 0.441 0.454 24.681 29.578 pw_transfer 6555 10.6 0.381 0.407 26.956 27.425 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.579 26.103 grid_integrate_task_list 273 9.0 20.563 25.942 20.563 25.942 fft_wrap_pw1pw2_100 2178 12.4 0.031 0.033 23.119 23.620 rpa_ri_compute_en 1 5.0 0.019 0.019 19.204 19.385 compute_2c_integrals 1 7.0 0.002 0.002 19.378 19.381 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.653 19.007 mp2_eri_2c_integrate_gpw 1 9.0 2.362 2.417 18.652 19.006 cp_fm_cholesky_decompose 12 8.2 17.803 18.898 17.803 18.898 cholesky_decomp 1 7.0 0.000 0.000 16.625 17.806 fft3d_s 5443 13.4 16.155 16.533 16.176 16.554 ao_to_mo_and_store_B_mult_1 272 7.0 10.759 15.312 10.759 15.312 calculate_wavefunction 272 8.0 5.400 5.543 12.355 13.007 rpa_num_int 1 6.0 0.001 0.012 10.927 10.927 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.723 10.873 calc_mat_Q 8 8.0 0.000 0.000 9.505 9.603 contract_S_to_Q 8 9.0 0.000 0.000 8.927 9.034 calc_potential_gpw 544 9.5 0.004 0.005 8.268 8.714 parallel_gemm_fm 14 9.1 0.000 0.000 8.524 8.651 parallel_gemm_fm_cosma 14 10.1 8.524 8.651 8.524 8.651 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.119 8.384 potential_pw2rs 545 10.0 0.107 0.108 7.523 8.115 create_integ_mat 1 6.0 0.007 0.009 7.829 7.829 collocate_single_gaussian 272 10.0 0.039 0.041 7.368 7.614 array2fm 1 7.0 0.000 0.000 6.824 7.108 pw_scatter_s 2720 13.7 4.349 4.471 4.349 4.471 pw_gather_s 2722 13.2 3.485 3.775 3.485 3.775 array2fm_buffer_send 1 8.0 3.026 3.159 3.026 3.159 pw_poisson_solve 545 10.5 1.121 1.181 2.201 2.436 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.534054, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 200775. MP_Allreduce 424 9. 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 0.045 0.046 425.068 425.069 farming_run 1 2.0 424.102 424.107 424.970 424.973 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.248842E+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 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.033 217.225 217.226 qs_energies 1 2.0 0.000 0.000 216.995 217.004 scf_env_do_scf 1 3.0 0.000 0.000 114.441 114.441 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.390 113.397 rebuild_ks_matrix 4 6.0 0.000 0.000 113.388 113.395 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 113.388 113.395 hfx_ks_matrix 4 8.0 0.001 0.001 113.015 113.020 integrate_four_center 4 9.0 0.152 0.456 113.014 113.019 integrate_four_center_main 4 10.0 0.114 0.505 101.773 104.845 integrate_four_center_bin 269 11.0 101.659 104.809 101.659 104.809 mp2_main 1 3.0 0.000 0.000 102.236 102.245 mp2_gpw_main 1 4.0 0.047 0.067 101.152 101.164 init_scf_loop 1 4.0 0.000 0.000 96.546 96.546 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 73.974 75.074 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.812 54.912 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.164 41.490 46.463 integrate_v_rspace 95 8.0 0.397 0.568 27.968 32.783 pw_transfer 2240 10.6 0.145 0.174 29.530 29.951 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.547 28.985 mp2_ri_gpw_compute_en 1 5.0 0.054 0.062 27.030 28.665 ao_to_mo_and_store_B_mult_1 91 7.0 10.648 28.405 10.648 28.405 grid_integrate_task_list 95 9.0 23.358 28.401 23.358 28.401 fft_wrap_pw1pw2_100 730 12.4 0.013 0.014 26.287 26.726 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.923 25.281 25.290 get_2c_integrals 1 6.0 0.000 0.000 20.077 20.096 compute_2c_integrals 1 7.0 0.002 0.003 19.069 19.072 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.635 18.923 mp2_eri_2c_integrate_gpw 1 9.0 1.741 1.948 18.634 18.922 fft3d_s 1823 13.4 18.473 18.798 18.487 18.811 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.893 17.893 calculate_wavefunction 91 8.0 2.024 2.061 9.635 9.863 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.578 8.822 9.393 potential_pw2rs 186 10.0 0.033 0.035 8.401 8.936 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.528 8.244 8.853 local_gemm 172 8.0 8.266 8.835 8.266 8.835 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.146 8.526 calc_potential_gpw 182 9.5 0.002 0.002 7.948 8.205 collocate_single_gaussian 91 10.0 0.017 0.026 7.759 8.082 mp_sendrecv_dm3 2068 8.0 6.264 6.881 6.264 6.881 integrate_four_center_load 4 10.0 0.000 0.000 6.759 6.763 hfx_load_balance 1 11.0 0.000 0.000 6.759 6.763 mp2_ri_gpw_compute_en_ener 172 7.0 6.326 6.395 6.326 6.395 mp_sync 37 10.5 3.196 5.909 3.196 5.909 pw_gather_s 912 13.2 4.470 4.976 4.470 4.976 pw_scatter_s 910 13.7 3.913 4.460 3.913 4.460 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.159724, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 454.311936E+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 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 162526. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.024 60.809 60.809 qs_mol_dyn_low 1 2.0 0.003 0.003 60.574 60.582 qs_forces 11 3.9 0.002 0.003 60.280 60.281 qs_energies 11 4.9 0.002 0.002 58.605 58.616 scf_env_do_scf 11 5.9 0.001 0.001 52.172 52.172 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 49.626 49.627 qs_scf_new_mos 108 7.5 0.000 0.001 37.741 38.058 qs_scf_loop_do_ot 108 8.5 0.000 0.001 37.741 38.057 dbcsr_multiply_generic 2286 12.5 0.095 0.098 36.074 36.625 ot_scf_mini 108 9.5 0.002 0.002 35.924 36.120 velocity_verlet 10 3.0 0.001 0.002 30.079 30.082 multiply_cannon 2286 13.5 0.188 0.196 27.070 28.911 multiply_cannon_loop 2286 14.5 1.820 1.929 26.121 27.993 ot_mini 108 10.5 0.001 0.001 21.649 21.911 qs_ot_get_derivative 108 11.5 0.001 0.001 18.464 18.647 mp_waitall_1 245248 16.5 9.918 16.416 9.918 16.416 multiply_cannon_metrocomm3 54864 15.5 0.072 0.076 6.536 13.887 multiply_cannon_multrec 54864 15.5 3.581 5.613 7.504 10.851 qs_ot_get_p 119 10.4 0.001 0.001 9.343 9.656 rebuild_ks_matrix 119 8.3 0.000 0.000 8.962 9.156 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.015 8.962 9.156 mp_sum_l 7287 12.8 6.343 8.118 6.343 8.118 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.877 8.062 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.241 6.696 multiply_cannon_sync_h2d 54864 15.5 5.046 6.517 5.046 6.517 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.232 6.346 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.946 6.004 dbcsr_mm_accdrv_process 76910 16.1 1.839 2.881 3.836 5.474 qs_rho_update_rho_low 119 7.7 0.000 0.000 5.243 5.399 calculate_rho_elec 119 8.7 0.011 0.017 5.243 5.399 sum_up_and_integrate 119 10.3 0.001 0.002 5.319 5.325 integrate_v_rspace 119 11.3 0.002 0.003 5.308 5.314 cp_dbcsr_syevd 50 12.0 0.003 0.003 5.123 5.124 init_scf_run 11 5.9 0.000 0.001 5.080 5.080 scf_env_initial_rho_setup 11 6.9 0.008 0.016 5.080 5.080 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.776 4.778 cp_fm_redistribute_end 50 14.0 2.425 4.728 2.439 4.733 cp_fm_diag_elpa_base 50 14.0 2.281 4.586 2.289 4.601 multiply_cannon_metrocomm1 54864 15.5 0.055 0.061 2.102 3.636 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.015 3.234 apply_single 119 13.6 0.000 0.000 3.015 3.233 calculate_dm_sparse 119 9.5 0.000 0.001 3.041 3.217 density_rs2pw 119 9.7 0.004 0.004 3.095 3.176 ot_diis_step 108 11.5 0.006 0.006 2.841 2.842 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.677 2.725 acc_transpose_blocks 54864 15.5 0.222 0.246 2.199 2.705 potential_pw2rs 119 12.3 0.004 0.004 2.624 2.694 pw_transfer 1439 11.6 0.052 0.058 2.546 2.663 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.470 2.591 calculate_first_density_matrix 1 7.0 0.000 0.001 2.526 2.538 jit_kernel_multiply 13 15.8 1.935 2.516 1.935 2.516 init_scf_loop 11 6.9 0.000 0.000 2.510 2.512 wfi_extrapolate 11 7.9 0.001 0.001 2.450 2.450 make_m2s 4572 13.5 0.053 0.055 2.350 2.427 make_images 4572 14.5 0.133 0.139 2.268 2.344 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.336 2.338 fft3d_ps 1201 14.6 0.371 0.484 2.185 2.303 mp_sum_d 4137 12.0 1.536 2.125 1.536 2.125 grid_integrate_task_list 119 12.3 1.993 2.112 1.993 2.112 fft_wrap_pw1pw2_140 487 13.2 0.107 0.113 1.915 2.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.936 2.022 transfer_rs2pw 487 10.6 0.005 0.006 1.882 2.011 mp_alltoall_d11v 2130 13.8 1.816 2.006 1.816 2.006 transfer_pw2rs 487 13.2 0.006 0.006 1.832 1.902 mp_waitany 12084 13.8 1.347 1.517 1.347 1.517 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.407 1.431 acc_transpose_blocks_sync 164592 16.5 1.200 1.430 1.200 1.430 grid_collocate_task_list 119 9.7 1.353 1.408 1.353 1.408 mp_alltoall_z22v 1201 16.6 1.302 1.388 1.302 1.388 dbcsr_dot_sd 1205 11.9 0.048 0.060 0.862 1.278 prepare_preconditioner 11 7.9 0.000 0.000 1.238 1.266 make_preconditioner 11 8.9 0.000 0.000 1.238 1.266 make_images_sizes 4572 15.5 0.004 0.005 0.971 1.220 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=60.809000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.818182, yerr=1.585054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.234432E+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 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1376889. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.024 39.153 39.154 qs_mol_dyn_low 1 2.0 0.003 0.003 38.961 38.968 qs_forces 11 3.9 0.002 0.003 38.903 38.904 qs_energies 11 4.9 0.002 0.002 37.225 37.229 scf_env_do_scf 11 5.9 0.001 0.002 32.139 32.140 scf_env_do_scf_inner_loop 108 6.5 0.004 0.016 29.668 29.669 dbcsr_multiply_generic 2286 12.5 0.102 0.105 22.072 22.419 qs_scf_new_mos 108 7.5 0.001 0.001 20.873 21.102 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.873 21.102 ot_scf_mini 108 9.5 0.002 0.003 19.940 20.104 velocity_verlet 10 3.0 0.001 0.002 18.534 18.535 multiply_cannon 2286 13.5 0.209 0.219 16.804 18.264 multiply_cannon_loop 2286 14.5 1.190 1.256 15.622 17.141 ot_mini 108 10.5 0.001 0.001 12.248 12.479 mp_waitall_1 200699 16.5 5.577 10.678 5.577 10.678 qs_ot_get_derivative 108 11.5 0.001 0.001 9.875 10.043 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 3.981 9.331 multiply_cannon_multrec 27432 15.5 1.827 4.247 6.129 9.042 rebuild_ks_matrix 119 8.3 0.000 0.000 6.888 7.034 qs_ks_build_kohn_sham_matrix 119 9.3 0.017 0.028 6.888 7.034 dbcsr_mm_accdrv_process 47894 16.0 3.505 5.596 4.221 6.273 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.062 6.197 qs_ot_get_p 119 10.4 0.001 0.001 4.760 4.977 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.715 4.630 mp_sum_l 7287 12.8 2.130 4.099 2.130 4.099 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.065 4.051 apply_single 119 13.6 0.000 0.000 3.065 4.051 init_scf_run 11 5.9 0.000 0.001 3.888 3.888 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.888 3.888 sum_up_and_integrate 119 10.3 0.001 0.002 3.794 3.799 integrate_v_rspace 119 11.3 0.003 0.003 3.780 3.786 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.688 3.722 calculate_rho_elec 119 8.7 0.021 0.024 3.688 3.722 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.098 3.116 make_m2s 4572 13.5 0.052 0.054 2.686 3.008 make_images 4572 14.5 0.206 0.244 2.596 2.921 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.699 2.699 init_scf_loop 11 6.9 0.000 0.000 2.450 2.451 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.337 2.422 calculate_first_density_matrix 1 7.0 0.020 0.071 2.357 2.359 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.356 2.357 cp_fm_redistribute_end 50 14.0 1.193 2.329 1.197 2.332 ot_diis_step 108 11.5 0.010 0.011 2.325 2.326 cp_fm_diag_elpa_base 50 14.0 1.102 2.235 1.131 2.276 calculate_dm_sparse 119 9.5 0.000 0.001 2.124 2.225 multiply_cannon_sync_h2d 27432 15.5 1.677 2.177 1.677 2.177 density_rs2pw 119 9.7 0.004 0.004 1.991 2.051 grid_integrate_task_list 119 12.3 1.841 1.942 1.841 1.942 acc_transpose_blocks 27432 15.5 0.114 0.119 1.608 1.941 pw_transfer 1439 11.6 0.065 0.069 1.888 1.919 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.870 1.871 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.797 1.829 jit_kernel_multiply 9 16.4 0.659 1.767 0.659 1.767 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.664 1.704 make_images_data 4572 15.5 0.048 0.054 1.263 1.629 prepare_preconditioner 11 7.9 0.000 0.000 1.556 1.584 make_preconditioner 11 8.9 0.000 0.000 1.556 1.584 potential_pw2rs 119 12.3 0.006 0.006 1.526 1.536 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.461 1.516 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.123 1.493 wfi_extrapolate 11 7.9 0.001 0.001 1.471 1.471 fft3d_ps 1201 14.6 0.521 0.577 1.427 1.455 fft_wrap_pw1pw2_140 487 13.2 0.127 0.133 1.404 1.436 mp_alltoall_d11v 2130 13.8 1.239 1.355 1.239 1.355 grid_collocate_task_list 119 9.7 1.285 1.339 1.285 1.339 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.301 1.327 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.209 1.256 transfer_rs2pw 487 10.6 0.005 0.006 1.143 1.201 mp_sum_d 4137 12.0 0.553 1.035 0.553 1.035 mp_allgather_i34 2286 14.5 0.605 1.000 0.605 1.000 transfer_pw2rs 487 13.2 0.004 0.006 0.974 0.986 acc_transpose_blocks_sync 82296 16.5 0.814 0.941 0.814 0.941 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.930 0.931 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.883 0.897 acc_transpose_blocks_kernels 27432 16.5 0.187 0.275 0.655 0.864 make_images_sizes 4572 15.5 0.005 0.005 0.557 0.803 mp_alltoall_i44 4572 16.5 0.552 0.799 0.552 0.799 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.154000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.818182, yerr=1.465865 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 520.372224E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.025 38.153 38.154 qs_mol_dyn_low 1 2.0 0.003 0.003 37.927 37.953 qs_forces 11 3.9 0.002 0.002 35.475 35.476 qs_energies 11 4.9 0.006 0.006 33.836 33.839 scf_env_do_scf 11 5.9 0.000 0.001 28.838 28.838 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.941 25.941 velocity_verlet 10 3.0 0.001 0.002 19.267 19.343 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.787 17.887 qs_scf_new_mos 108 7.5 0.001 0.001 16.901 16.913 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.900 16.913 ot_scf_mini 108 9.5 0.002 0.002 16.104 16.118 multiply_cannon 2286 13.5 0.196 0.200 13.795 14.505 multiply_cannon_loop 2286 14.5 0.867 0.914 12.902 13.652 ot_mini 108 10.5 0.001 0.001 9.719 9.733 qs_ot_get_derivative 108 11.5 0.001 0.001 8.178 8.189 multiply_cannon_multrec 18288 15.5 1.874 2.853 6.956 7.225 rebuild_ks_matrix 119 8.3 0.000 0.000 6.779 6.796 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.026 6.779 6.795 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.985 5.999 dbcsr_mm_accdrv_process 38222 16.0 4.861 5.714 4.989 5.884 mp_waitall_1 158411 16.6 3.399 4.629 3.399 4.629 sum_up_and_integrate 119 10.3 0.001 0.001 4.255 4.266 integrate_v_rspace 119 11.3 0.003 0.003 4.242 4.253 qs_ot_get_p 119 10.4 0.001 0.002 4.042 4.068 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.041 4.064 calculate_rho_elec 119 8.7 0.031 0.031 4.041 4.064 init_scf_run 11 5.9 0.000 0.001 3.706 3.707 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.706 3.706 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.009 3.631 init_scf_loop 11 6.9 0.000 0.000 2.878 2.878 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.715 2.723 density_rs2pw 119 9.7 0.004 0.004 2.575 2.682 make_m2s 4572 13.5 0.044 0.045 2.393 2.549 mp_sum_dm 438 4.9 2.388 2.467 2.388 2.467 make_images 4572 14.5 0.193 0.205 2.307 2.462 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.378 2.447 md_write_output 11 3.9 0.075 2.372 0.078 2.436 update_particle_set 20 4.0 0.000 0.000 2.356 2.432 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.385 2.386 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.064 2.380 apply_single 119 13.6 0.000 0.000 2.064 2.380 calculate_first_density_matrix 1 7.0 0.000 0.000 2.295 2.297 pw_transfer 1439 11.6 0.065 0.069 2.178 2.208 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.085 2.113 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.059 2.068 cp_fm_diag_elpa_base 50 14.0 2.029 2.045 2.056 2.066 prepare_preconditioner 11 7.9 0.000 0.000 2.031 2.033 make_preconditioner 11 8.9 0.000 0.000 2.031 2.033 potential_pw2rs 119 12.3 0.007 0.008 2.012 2.032 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.961 1.966 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.858 1.957 calculate_dm_sparse 119 9.5 0.000 0.001 1.922 1.934 grid_integrate_task_list 119 12.3 1.789 1.932 1.789 1.932 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.733 1.735 acc_transpose_blocks 18288 15.5 0.079 0.080 1.639 1.715 fft3d_ps 1201 14.6 0.550 0.571 1.642 1.674 transfer_rs2pw 487 10.6 0.005 0.005 1.548 1.664 fft_wrap_pw1pw2_140 487 13.2 0.178 0.184 1.541 1.568 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.541 1.546 mp_sum_l 7287 12.8 1.205 1.537 1.205 1.537 ot_diis_step 108 11.5 0.011 0.011 1.518 1.519 transfer_pw2rs 487 13.2 0.004 0.004 1.364 1.384 wfi_extrapolate 11 7.9 0.001 0.001 1.345 1.345 grid_collocate_task_list 119 9.7 1.235 1.299 1.235 1.299 make_images_data 4572 15.5 0.048 0.051 1.014 1.261 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.230 1.233 multiply_cannon_sync_h2d 18288 15.5 1.031 1.155 1.031 1.155 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.504 1.100 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.855 1.098 mp_alltoall_d11v 2130 13.8 0.869 1.094 0.869 1.094 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.007 1.023 mp_alltoall_z22v 1201 16.6 0.908 0.980 0.908 0.980 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.953 0.954 cp_fm_cholesky_invert 11 10.9 0.885 0.891 0.885 0.891 make_images_sizes 4572 15.5 0.005 0.005 0.629 0.874 mp_alltoall_i44 4572 16.5 0.625 0.869 0.625 0.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.867 0.869 mp_sendrecv_dv 11067 12.7 0.810 0.833 0.810 0.833 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.799 0.830 acc_transpose_blocks_sync 54864 16.5 0.742 0.816 0.742 0.816 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=38.154000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.272727, yerr=1.420045 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 557.641728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.030 41.120 41.121 qs_mol_dyn_low 1 2.0 0.003 0.003 40.950 40.958 qs_forces 11 3.9 0.002 0.002 39.380 39.381 qs_energies 11 4.9 0.001 0.001 37.606 37.612 scf_env_do_scf 11 5.9 0.001 0.001 32.261 32.262 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 28.563 28.564 velocity_verlet 10 3.0 0.001 0.002 21.379 21.444 dbcsr_multiply_generic 2286 12.5 0.111 0.114 20.627 20.744 qs_scf_new_mos 108 7.5 0.001 0.001 19.329 19.390 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.329 19.390 ot_scf_mini 108 9.5 0.002 0.003 18.268 18.331 multiply_cannon 2286 13.5 0.220 0.226 16.169 16.650 multiply_cannon_loop 2286 14.5 1.506 1.574 15.081 15.469 ot_mini 108 10.5 0.001 0.001 10.893 10.962 multiply_cannon_multrec 27432 15.5 2.461 3.137 9.020 9.322 qs_ot_get_derivative 108 11.5 0.001 0.001 8.997 9.060 dbcsr_mm_accdrv_process 47916 15.9 6.038 7.659 6.457 7.809 rebuild_ks_matrix 119 8.3 0.000 0.000 6.952 7.010 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.951 7.010 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.180 6.232 qs_ot_get_p 119 10.4 0.004 0.011 4.456 4.530 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.035 4.073 calculate_rho_elec 119 8.7 0.040 0.046 4.035 4.072 sum_up_and_integrate 119 10.3 0.001 0.002 4.058 4.066 integrate_v_rspace 119 11.3 0.003 0.003 4.047 4.054 init_scf_run 11 5.9 0.000 0.001 3.964 3.964 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.964 3.964 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.226 3.719 init_scf_loop 11 6.9 0.000 0.000 3.674 3.674 make_m2s 4572 13.5 0.054 0.057 2.819 2.902 mp_waitall_1 137007 16.6 2.440 2.901 2.440 2.901 make_images 4572 14.5 0.273 0.332 2.710 2.796 prepare_preconditioner 11 7.9 0.000 0.000 2.781 2.789 make_preconditioner 11 8.9 0.000 0.000 2.781 2.789 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.760 2.773 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.374 2.709 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.220 2.678 apply_single 119 13.6 0.000 0.000 2.220 2.677 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.565 2.598 density_rs2pw 119 9.7 0.003 0.004 2.424 2.546 acc_transpose_blocks 27432 15.5 0.118 0.122 2.366 2.522 calculate_first_density_matrix 1 7.0 0.000 0.000 2.399 2.402 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.324 2.325 calculate_dm_sparse 119 9.5 0.000 0.000 2.225 2.278 pw_transfer 1439 11.6 0.065 0.069 2.220 2.254 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.128 2.165 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.957 1.968 cp_fm_diag_elpa_base 50 14.0 1.916 1.935 1.955 1.965 grid_integrate_task_list 119 12.3 1.820 1.904 1.820 1.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.894 1.895 ot_diis_step 108 11.5 0.012 0.012 1.854 1.854 potential_pw2rs 119 12.3 0.009 0.010 1.845 1.853 mp_sum_l 7287 12.8 1.201 1.819 1.201 1.819 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.691 1.705 fft_wrap_pw1pw2_140 487 13.2 0.227 0.234 1.666 1.704 fft3d_ps 1201 14.6 0.591 0.653 1.617 1.642 mp_sum_dm 438 4.9 1.524 1.597 1.524 1.597 md_write_output 11 3.9 0.065 1.546 0.066 1.559 update_particle_set 20 4.0 0.000 0.000 1.490 1.555 transfer_rs2pw 487 10.6 0.004 0.005 1.390 1.514 wfi_extrapolate 11 7.9 0.001 0.001 1.501 1.501 acc_transpose_blocks_sync 82296 16.5 1.382 1.498 1.382 1.498 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.341 1.358 grid_collocate_task_list 119 9.7 1.249 1.333 1.249 1.333 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.305 1.315 make_images_data 4572 15.5 0.049 0.053 1.114 1.274 cp_fm_upper_to_full 72 14.2 0.842 1.198 0.842 1.198 transfer_pw2rs 487 13.2 0.004 0.004 1.184 1.190 mp_alltoall_d11v 2130 13.8 0.971 1.166 0.971 1.166 dbcsr_complete_redistribute 329 12.2 0.118 0.144 0.881 1.160 jit_kernel_multiply 6 15.5 0.353 1.148 0.353 1.148 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.695 1.138 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.954 1.120 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.082 1.083 mp_alltoall_z22v 1201 16.6 0.908 0.939 0.908 0.939 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.628 0.905 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.837 0.894 cp_fm_cholesky_invert 11 10.9 0.874 0.877 0.874 0.877 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.877 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.862 0.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=41.121000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.363636, yerr=2.226809 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 618.958848E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.054 33.424 33.425 qs_mol_dyn_low 1 2.0 0.003 0.003 33.026 33.053 qs_forces 11 3.9 0.004 0.005 31.695 31.697 qs_energies 11 4.9 0.022 0.023 29.925 29.928 scf_env_do_scf 11 5.9 0.001 0.001 24.719 24.720 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 21.935 21.936 velocity_verlet 10 3.0 0.002 0.002 17.538 17.620 dbcsr_multiply_generic 2286 12.5 0.096 0.099 14.329 14.425 qs_scf_new_mos 108 7.5 0.001 0.001 13.230 13.264 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.229 13.264 ot_scf_mini 108 9.5 0.002 0.002 12.467 12.494 multiply_cannon 2286 13.5 0.226 0.233 11.049 11.695 multiply_cannon_loop 2286 14.5 0.643 0.672 10.036 10.269 ot_mini 108 10.5 0.001 0.001 7.061 7.096 rebuild_ks_matrix 119 8.3 0.000 0.000 6.409 6.436 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.018 6.408 6.436 multiply_cannon_multrec 9144 15.5 1.761 1.931 6.223 6.402 qs_ot_get_derivative 108 11.5 0.001 0.001 5.717 5.745 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.719 5.743 dbcsr_mm_accdrv_process 12550 15.8 3.526 4.359 4.352 4.413 sum_up_and_integrate 119 10.3 0.001 0.002 3.952 3.957 integrate_v_rspace 119 11.3 0.003 0.003 3.942 3.947 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.934 3.944 calculate_rho_elec 119 8.7 0.060 0.061 3.934 3.944 init_scf_run 11 5.9 0.000 0.001 3.687 3.687 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.687 3.687 qs_ot_get_p 119 10.4 0.001 0.002 3.400 3.445 init_scf_loop 11 6.9 0.000 0.000 2.758 2.760 mp_waitall_1 115863 16.7 2.130 2.543 2.130 2.543 make_m2s 4572 13.5 0.034 0.035 2.304 2.491 make_images 4572 14.5 0.268 0.299 2.214 2.400 pw_transfer 1439 11.6 0.066 0.068 2.367 2.378 calculate_first_density_matrix 1 7.0 0.000 0.000 2.360 2.362 density_rs2pw 119 9.7 0.003 0.003 2.278 2.361 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.273 2.286 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.183 2.185 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.988 2.007 jit_kernel_multiply 10 15.5 0.787 1.962 0.787 1.962 prepare_preconditioner 11 7.9 0.000 0.000 1.939 1.944 make_preconditioner 11 8.9 0.000 0.000 1.939 1.944 grid_integrate_task_list 119 12.3 1.882 1.942 1.882 1.942 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.911 1.912 calculate_dm_sparse 119 9.5 0.000 0.000 1.849 1.873 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.811 1.849 fft_wrap_pw1pw2_140 487 13.2 0.325 0.332 1.815 1.828 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.809 1.811 potential_pw2rs 119 12.3 0.010 0.011 1.687 1.694 fft3d_ps 1201 14.6 0.654 0.668 1.625 1.638 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.610 1.620 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.587 1.595 cp_fm_diag_elpa_base 50 14.0 1.556 1.576 1.585 1.593 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.576 1.590 acc_transpose_blocks 9144 15.5 0.042 0.044 1.537 1.582 grid_collocate_task_list 119 9.7 1.312 1.363 1.312 1.363 mp_sum_dm 438 4.9 1.261 1.349 1.261 1.349 md_output 10 3.0 0.000 0.000 0.086 1.336 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.989 1.323 md_write_output 11 3.9 0.082 1.310 0.084 1.323 make_images_data 4572 15.5 0.043 0.047 1.034 1.322 ot_diis_step 108 11.5 0.013 0.013 1.319 1.320 update_particle_set 20 4.0 0.000 0.000 1.231 1.314 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.250 1.296 apply_single 119 13.6 0.000 0.000 1.250 1.296 wfi_extrapolate 11 7.9 0.001 0.001 1.268 1.268 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.244 1.246 transfer_rs2pw 487 10.6 0.004 0.004 1.160 1.241 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.196 1.201 mp_alltoall_d11v 2130 13.8 0.966 1.041 0.966 1.041 transfer_pw2rs 487 13.2 0.003 0.004 1.000 1.006 cp_fm_cholesky_invert 11 10.9 0.976 0.980 0.976 0.980 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.924 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.902 0.909 mp_alltoall_z22v 1201 16.6 0.844 0.878 0.844 0.878 mp_allgather_i34 2286 14.5 0.321 0.833 0.321 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.815 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.763 0.769 acc_transpose_blocks_sync 27432 16.5 0.717 0.754 0.717 0.754 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.691 0.741 make_images_sizes 4572 15.5 0.005 0.005 0.491 0.741 mp_alltoall_i44 4572 16.5 0.487 0.736 0.487 0.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=33.425000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=587.272727, yerr=4.201535 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 791.183360E+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 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.070 49.357 49.359 qs_mol_dyn_low 1 2.0 0.003 0.003 48.979 48.988 qs_forces 11 3.9 0.033 0.035 47.097 47.099 qs_energies 11 4.9 0.022 0.028 44.941 44.952 scf_env_do_scf 11 5.9 0.001 0.001 38.789 38.789 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.114 30.115 velocity_verlet 10 3.0 0.022 0.101 28.026 28.259 dbcsr_multiply_generic 2286 12.5 0.107 0.108 20.402 20.719 qs_scf_new_mos 108 7.5 0.001 0.001 19.368 19.470 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.367 19.470 ot_scf_mini 108 9.5 0.002 0.002 18.116 18.222 multiply_cannon 2286 13.5 0.302 0.308 15.539 16.782 multiply_cannon_loop 2286 14.5 0.872 0.895 14.204 15.194 ot_mini 108 10.5 0.001 0.001 10.723 10.857 multiply_cannon_multrec 9144 15.5 3.431 4.712 8.912 9.034 init_scf_loop 11 6.9 0.000 0.000 8.642 8.645 qs_ot_get_derivative 108 11.5 0.001 0.001 8.525 8.624 rebuild_ks_matrix 119 8.3 0.000 0.001 7.921 8.088 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.019 7.920 8.088 prepare_preconditioner 11 7.9 0.000 0.000 7.597 7.613 make_preconditioner 11 8.9 0.000 0.000 7.597 7.613 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.133 7.483 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.127 7.279 dbcsr_mm_accdrv_process 12550 15.8 4.447 5.795 5.343 6.615 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.753 4.757 calculate_rho_elec 119 8.7 0.118 0.120 4.753 4.757 cp_fm_upper_to_full 72 14.2 3.235 4.637 3.235 4.637 qs_ot_get_p 119 10.4 0.002 0.002 4.267 4.430 sum_up_and_integrate 119 10.3 0.001 0.001 4.341 4.347 integrate_v_rspace 119 11.3 0.003 0.003 4.331 4.337 mp_waitall_1 94719 16.7 3.141 4.238 3.141 4.238 init_scf_run 11 5.9 0.000 0.001 4.021 4.021 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.021 4.021 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.042 3.437 pw_transfer 1439 11.6 0.069 0.069 3.427 3.436 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.328 3.338 make_m2s 4572 13.5 0.037 0.038 2.995 3.179 make_images 4572 14.5 0.353 0.387 2.874 3.059 dbcsr_complete_redistribute 329 12.2 0.293 0.300 2.131 2.968 fft_wrap_pw1pw2_140 487 13.2 0.650 0.653 2.755 2.768 density_rs2pw 119 9.7 0.003 0.003 2.694 2.735 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.619 2.622 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.763 2.612 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.283 2.567 apply_single 119 13.6 0.000 0.000 2.282 2.566 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.555 2.504 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.354 2.410 calculate_dm_sparse 119 9.5 0.000 0.000 2.358 2.377 mp_alltoall_i22 627 13.8 1.515 2.363 1.515 2.363 calculate_first_density_matrix 1 7.0 0.000 0.000 2.356 2.359 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.459 2.296 fft3d_ps 1201 14.6 0.871 0.891 2.248 2.254 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.228 2.230 mp_sum_l 7287 12.8 1.319 2.193 1.319 2.193 grid_integrate_task_list 119 12.3 2.138 2.189 2.138 2.189 ot_diis_step 108 11.5 0.015 0.015 2.143 2.143 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.106 2.107 cp_fm_cholesky_invert 11 10.9 1.945 1.949 1.945 1.949 mp_sum_dm 438 4.9 1.661 1.929 1.661 1.929 acc_transpose_blocks 9144 15.5 0.045 0.045 1.864 1.918 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.864 1.864 md_write_output 11 3.9 0.232 1.850 0.234 1.864 cp_fm_diag_elpa_base 50 14.0 1.705 1.760 1.861 1.861 update_particle_set 20 4.0 0.000 0.000 1.608 1.861 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.779 1.782 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.753 1.763 hybrid_alltoall_any 4725 16.4 0.092 0.153 1.406 1.757 potential_pw2rs 119 12.3 0.014 0.014 1.737 1.743 make_images_data 4572 15.5 0.047 0.050 1.410 1.723 grid_collocate_task_list 119 9.7 1.562 1.591 1.562 1.591 wfi_extrapolate 11 7.9 0.001 0.001 1.580 1.580 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.425 1.462 mp_alltoall_d11v 2130 13.8 1.392 1.458 1.392 1.458 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.290 1.302 mp_alltoall_z22v 1201 16.6 1.241 1.266 1.241 1.266 acc_transpose_blocks_sync 27432 16.5 1.115 1.152 1.115 1.152 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.108 1.125 jit_kernel_multiply 6 15.5 0.868 1.119 0.868 1.119 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.998 1.040 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.007 1.023 transfer_rs2pw 487 10.6 0.005 0.005 0.947 0.992 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=49.359000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=738.363636, yerr=20.610115 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.517760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 2352577. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.089 90.354 90.359 qs_mol_dyn_low 1 2.0 0.003 0.005 88.319 89.973 qs_forces 11 3.9 0.005 0.020 88.218 88.222 qs_energies 11 4.9 0.005 0.030 85.144 85.158 scf_env_do_scf 11 5.9 0.001 0.003 75.644 75.649 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 69.355 69.358 dbcsr_multiply_generic 2055 12.4 0.124 0.132 53.021 53.237 qs_scf_new_mos 99 7.5 0.000 0.001 50.703 50.819 qs_scf_loop_do_ot 99 8.5 0.001 0.001 50.703 50.818 ot_scf_mini 99 9.5 0.002 0.003 48.235 48.323 velocity_verlet 10 3.0 0.001 0.002 46.466 46.468 multiply_cannon 2055 13.4 0.184 0.190 43.579 44.381 multiply_cannon_loop 2055 14.4 1.797 1.848 42.381 43.209 ot_mini 99 10.5 0.001 0.001 27.857 27.947 qs_ot_get_derivative 99 11.5 0.001 0.001 20.926 21.042 multiply_cannon_multrec 49320 15.4 11.368 11.965 17.380 17.948 rebuild_ks_matrix 110 8.3 0.000 0.001 15.465 15.588 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.019 15.465 15.587 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.601 13.715 mp_waitall_1 220248 16.4 12.225 12.954 12.225 12.954 qs_ot_get_p 110 10.4 0.001 0.002 11.549 11.668 multiply_cannon_sync_h2d 49320 15.4 9.551 10.232 9.551 10.232 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.217 8.738 qs_ot_p2m_diag 48 11.0 0.013 0.019 7.964 8.001 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.902 7.937 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.362 7.901 apply_single 110 13.6 0.000 0.000 7.362 7.901 sum_up_and_integrate 110 10.3 0.002 0.004 7.721 7.736 integrate_v_rspace 110 11.3 0.003 0.010 7.695 7.715 qs_rho_update_rho_low 110 7.6 0.000 0.001 7.224 7.377 calculate_rho_elec 110 8.6 0.021 0.024 7.224 7.377 init_scf_run 11 5.9 0.000 0.001 7.232 7.232 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.232 7.232 cp_dbcsr_syevd 48 12.0 0.003 0.003 7.005 7.005 ot_diis_step 99 11.5 0.005 0.006 6.708 6.709 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.259 6.287 cp_fm_diag_elpa_base 48 14.0 6.240 6.266 6.257 6.285 init_scf_loop 11 6.9 0.001 0.005 6.254 6.256 dbcsr_mm_accdrv_process 87628 16.1 3.073 3.201 5.882 6.181 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.647 5.704 mp_sum_l 6594 12.7 4.531 5.274 4.531 5.274 make_m2s 4110 13.4 0.061 0.064 4.483 4.579 density_rs2pw 110 9.6 0.004 0.004 4.242 4.523 make_images 4110 14.4 0.181 0.205 4.387 4.486 wfi_extrapolate 11 7.9 0.001 0.001 4.328 4.328 prepare_preconditioner 11 7.9 0.000 0.001 3.966 3.982 make_preconditioner 11 8.9 0.000 0.002 3.966 3.982 pw_transfer 1331 11.6 0.056 0.069 3.869 3.980 calculate_dm_sparse 110 9.5 0.001 0.001 3.848 3.944 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.779 3.893 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.880 3.880 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.747 3.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.757 3.762 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.453 3.518 grid_integrate_task_list 110 12.3 3.177 3.438 3.177 3.438 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.356 3.416 potential_pw2rs 110 12.3 0.005 0.006 3.345 3.393 fft_wrap_pw1pw2_140 451 13.1 0.309 0.331 3.047 3.171 fft3d_ps 1111 14.6 0.791 0.889 3.073 3.166 calculate_first_density_matrix 1 7.0 0.001 0.003 2.790 2.794 transfer_rs2pw 451 10.6 0.005 0.006 2.423 2.715 mp_alltoall_d11v 2046 13.8 2.242 2.685 2.242 2.685 acc_transpose_blocks 49320 15.4 0.212 0.219 2.574 2.666 jit_kernel_multiply 13 15.9 2.531 2.545 2.531 2.545 grid_collocate_task_list 110 9.6 2.157 2.300 2.157 2.300 transfer_pw2rs 451 13.1 0.006 0.007 2.258 2.299 cp_fm_cholesky_invert 11 10.9 2.188 2.192 2.188 2.192 mp_waitany 14300 13.8 1.863 2.119 1.863 2.119 mp_sum_d 3891 11.9 1.550 2.091 1.550 2.091 mp_alltoall_z22v 1111 16.6 1.875 2.049 1.875 2.049 make_images_data 4110 15.4 0.045 0.049 1.886 2.041 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.999 2.016 hybrid_alltoall_any 4261 16.3 0.086 0.485 1.639 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=90.359000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=3.015113 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 591.740928E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3711318. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.034 75.291 75.293 qs_mol_dyn_low 1 2.0 0.003 0.003 74.896 74.906 qs_forces 11 3.9 0.003 0.003 74.813 74.814 qs_energies 11 4.9 0.001 0.002 71.408 71.414 scf_env_do_scf 11 5.9 0.001 0.001 62.578 62.581 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 53.519 53.519 dbcsr_multiply_generic 2055 12.4 0.118 0.122 39.509 39.822 velocity_verlet 10 3.0 0.001 0.002 39.189 39.191 qs_scf_new_mos 99 7.5 0.001 0.001 36.668 36.769 qs_scf_loop_do_ot 99 8.5 0.001 0.001 36.667 36.768 ot_scf_mini 99 9.5 0.003 0.003 34.925 35.020 multiply_cannon 2055 13.4 0.224 0.244 31.886 33.350 multiply_cannon_loop 2055 14.4 1.164 1.199 30.366 31.464 ot_mini 99 10.5 0.001 0.001 19.748 19.834 multiply_cannon_multrec 24660 15.4 6.838 8.066 13.900 15.328 rebuild_ks_matrix 110 8.3 0.000 0.001 14.069 14.150 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.021 14.069 14.150 qs_ot_get_derivative 99 11.5 0.001 0.001 13.877 13.970 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.398 12.465 mp_waitall_1 176588 16.5 8.624 11.781 8.624 11.781 init_scf_loop 11 6.9 0.000 0.000 9.015 9.015 multiply_cannon_metrocomm3 24660 15.4 0.075 0.077 5.674 8.925 qs_ot_get_p 110 10.4 0.001 0.001 8.260 8.370 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.531 7.243 apply_single 110 13.6 0.000 0.001 6.531 7.243 dbcsr_mm_accdrv_process 52282 16.1 5.599 6.311 6.898 7.211 multiply_cannon_sync_h2d 24660 15.4 6.262 7.205 6.262 7.205 prepare_preconditioner 11 7.9 0.000 0.000 6.936 6.957 make_preconditioner 11 8.9 0.000 0.000 6.936 6.957 sum_up_and_integrate 110 10.3 0.002 0.003 6.896 6.908 integrate_v_rspace 110 11.3 0.003 0.003 6.869 6.882 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.484 6.646 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.484 6.498 calculate_rho_elec 110 8.6 0.039 0.047 6.483 6.498 init_scf_run 11 5.9 0.000 0.001 6.386 6.386 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.385 6.386 qs_ot_p2m_diag 48 11.0 0.028 0.044 5.967 5.993 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.077 5.825 ot_diis_step 99 11.5 0.010 0.010 5.784 5.784 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.414 5.415 make_m2s 4110 13.4 0.057 0.059 4.715 5.170 make_images 4110 14.4 0.405 0.461 4.602 5.055 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.635 4.649 cp_fm_diag_elpa_base 48 14.0 4.578 4.603 4.632 4.645 pw_transfer 1331 11.6 0.066 0.073 3.861 4.025 density_rs2pw 110 9.6 0.004 0.004 3.758 3.943 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.754 3.921 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.783 3.837 wfi_extrapolate 11 7.9 0.001 0.001 3.727 3.728 cp_fm_cholesky_invert 11 10.9 3.453 3.463 3.453 3.463 grid_integrate_task_list 110 12.3 3.155 3.338 3.155 3.338 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.316 3.318 calculate_dm_sparse 110 9.5 0.001 0.001 3.068 3.100 fft_wrap_pw1pw2_140 451 13.1 0.358 0.380 2.904 3.075 mp_sum_l 6594 12.7 2.291 3.070 2.291 3.070 fft3d_ps 1111 14.6 1.118 1.349 2.850 3.018 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.895 2.934 make_images_data 4110 15.4 0.049 0.053 2.453 2.903 hybrid_alltoall_any 4261 16.3 0.105 0.454 2.112 2.847 potential_pw2rs 110 12.3 0.008 0.009 2.785 2.808 calculate_first_density_matrix 1 7.0 0.000 0.001 2.551 2.552 grid_collocate_task_list 110 9.6 2.172 2.309 2.172 2.309 mp_alltoall_d11v 2046 13.8 1.910 2.263 1.910 2.263 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.187 2.213 jit_kernel_multiply 11 16.4 0.933 2.120 0.933 2.120 transfer_rs2pw 451 10.6 0.006 0.007 1.884 2.084 acc_transpose_blocks 24660 15.4 0.115 0.119 1.967 1.992 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.881 1.882 mp_allgather_i34 2055 14.4 0.826 1.860 0.826 1.860 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.829 1.839 cp_fm_cholesky_decompose 22 10.9 1.811 1.817 1.811 1.817 transfer_pw2rs 451 13.1 0.005 0.006 1.653 1.678 dbcsr_complete_redistribute 325 12.2 0.252 0.318 1.366 1.649 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.569 1.580 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.795 1.565 mp_alltoall_z22v 1111 16.6 1.425 1.513 1.425 1.513 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=75.293000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.363636, yerr=6.138888 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 668.602368E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.028 62.125 62.126 qs_mol_dyn_low 1 2.0 0.003 0.003 61.878 61.888 qs_forces 11 3.9 0.003 0.003 60.279 60.283 qs_energies 11 4.9 0.002 0.003 57.072 57.078 scf_env_do_scf 11 5.9 0.000 0.001 49.124 49.125 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.389 40.390 velocity_verlet 10 3.0 0.053 0.090 34.514 34.564 dbcsr_multiply_generic 2055 12.4 0.109 0.113 28.985 29.243 qs_scf_new_mos 99 7.5 0.001 0.001 25.625 25.730 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.624 25.729 ot_scf_mini 99 9.5 0.002 0.003 24.361 24.495 multiply_cannon 2055 13.4 0.213 0.222 22.562 23.708 multiply_cannon_loop 2055 14.4 0.818 0.860 21.448 22.553 ot_mini 99 10.5 0.001 0.001 13.932 14.065 rebuild_ks_matrix 110 8.3 0.000 0.000 12.231 12.412 qs_ks_build_kohn_sham_matrix 110 9.3 0.021 0.083 12.231 12.412 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.758 10.924 multiply_cannon_multrec 16440 15.4 3.565 4.696 9.743 10.773 mp_waitall_1 139946 16.5 7.256 10.346 7.256 10.346 qs_ot_get_derivative 99 11.5 0.001 0.001 9.468 9.599 init_scf_loop 11 6.9 0.000 0.000 8.698 8.698 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.591 7.544 prepare_preconditioner 11 7.9 0.000 0.000 6.941 6.968 make_preconditioner 11 8.9 0.000 0.000 6.941 6.968 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.268 6.645 sum_up_and_integrate 110 10.3 0.001 0.002 6.330 6.343 integrate_v_rspace 110 11.3 0.003 0.004 6.304 6.318 dbcsr_mm_accdrv_process 34862 16.1 5.345 5.688 6.024 6.230 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.821 5.829 calculate_rho_elec 110 8.6 0.059 0.059 5.820 5.829 qs_ot_get_p 110 10.4 0.001 0.002 5.554 5.690 init_scf_run 11 5.9 0.000 0.001 5.514 5.514 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.514 5.514 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.907 5.427 apply_single 110 13.6 0.000 0.000 4.907 5.427 make_m2s 4110 13.4 0.050 0.051 4.280 4.583 make_images 4110 14.4 0.399 0.524 4.163 4.467 ot_diis_step 99 11.5 0.011 0.011 4.430 4.430 multiply_cannon_sync_h2d 16440 15.4 3.203 3.887 3.203 3.887 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.882 3.886 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.290 3.881 pw_transfer 1331 11.6 0.065 0.072 3.640 3.647 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.533 3.543 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.505 3.505 grid_integrate_task_list 110 12.3 3.207 3.398 3.207 3.398 density_rs2pw 110 9.6 0.004 0.004 3.065 3.265 fft_wrap_pw1pw2_140 451 13.1 0.460 0.470 3.044 3.059 wfi_extrapolate 11 7.9 0.001 0.001 3.038 3.038 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.964 2.972 cp_fm_diag_elpa_base 48 14.0 2.895 2.927 2.962 2.970 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.810 2.811 make_images_data 4110 15.4 0.047 0.051 2.415 2.791 cp_fm_cholesky_invert 11 10.9 2.729 2.735 2.729 2.735 hybrid_alltoall_any 4261 16.3 0.108 0.383 2.111 2.703 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.503 2.573 calculate_dm_sparse 110 9.5 0.001 0.001 2.537 2.568 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.465 2.513 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.910 2.479 fft3d_ps 1111 14.6 1.122 1.137 2.449 2.460 grid_collocate_task_list 110 9.6 2.217 2.390 2.217 2.390 calculate_first_density_matrix 1 7.0 0.000 0.000 2.384 2.385 mp_irecv_dv 48980 15.7 0.835 2.344 0.835 2.344 potential_pw2rs 110 12.3 0.011 0.011 2.170 2.175 mp_sum_l 6594 12.7 1.516 2.165 1.516 2.165 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.983 1.986 dbcsr_complete_redistribute 325 12.2 0.317 0.361 1.494 1.972 mp_alltoall_d11v 2046 13.8 1.742 1.968 1.742 1.968 cp_fm_upper_to_full 70 14.2 1.458 1.858 1.458 1.858 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.665 1.687 acc_transpose_blocks 16440 15.4 0.078 0.081 1.585 1.652 mp_sum_dm 438 4.9 1.526 1.643 1.526 1.643 cp_fm_cholesky_decompose 22 10.9 1.569 1.585 1.569 1.585 update_particle_set 20 4.0 0.000 0.000 1.477 1.579 transfer_rs2pw 451 10.6 0.005 0.006 1.361 1.578 md_write_output 11 3.9 0.012 0.373 0.051 1.573 mp_allgather_i34 2055 14.4 0.426 1.529 0.426 1.529 md_output 10 3.0 0.000 0.000 0.050 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.361 1.487 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.466 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.987 1.450 mp_waitany 17072 13.8 1.196 1.407 1.196 1.407 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.308 1.315 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.126000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.818182, yerr=8.558018 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 740.827136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 69.472 69.473 qs_mol_dyn_low 1 2.0 0.003 0.003 69.251 69.261 qs_forces 11 3.9 0.003 0.003 66.077 66.077 qs_energies 11 4.9 0.001 0.001 62.672 62.676 scf_env_do_scf 11 5.9 0.000 0.001 54.194 54.197 scf_env_do_scf_inner_loop 99 6.5 0.005 0.010 42.328 42.328 velocity_verlet 10 3.0 0.035 0.041 40.626 40.757 dbcsr_multiply_generic 2055 12.4 0.117 0.122 30.794 30.975 qs_scf_new_mos 99 7.5 0.001 0.001 27.600 27.699 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.599 27.698 ot_scf_mini 99 9.5 0.002 0.003 25.895 25.995 multiply_cannon 2055 13.4 0.238 0.257 23.715 24.525 multiply_cannon_loop 2055 14.4 1.393 1.477 22.283 22.902 ot_mini 99 10.5 0.001 0.001 14.828 14.949 multiply_cannon_multrec 24660 15.4 4.114 6.801 13.227 14.391 rebuild_ks_matrix 110 8.3 0.000 0.000 12.002 12.103 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.002 12.103 init_scf_loop 11 6.9 0.000 0.000 11.825 11.825 qs_ot_get_derivative 99 11.5 0.001 0.001 10.641 10.744 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.601 10.696 prepare_preconditioner 11 7.9 0.000 0.000 10.077 10.092 make_preconditioner 11 8.9 0.000 0.000 10.077 10.092 dbcsr_mm_accdrv_process 52304 16.0 7.786 9.561 8.956 9.882 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.281 9.752 sum_up_and_integrate 110 10.3 0.001 0.002 6.294 6.306 integrate_v_rspace 110 11.3 0.003 0.003 6.268 6.280 qs_ot_get_p 110 10.4 0.010 0.012 5.958 6.089 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.932 5.942 calculate_rho_elec 110 8.6 0.078 0.081 5.932 5.942 mp_waitall_1 121746 16.5 4.146 5.817 4.146 5.817 make_m2s 4110 13.4 0.060 0.062 5.422 5.773 init_scf_run 11 5.9 0.000 0.001 5.733 5.734 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.733 5.734 make_images 4110 14.4 0.574 0.694 5.281 5.627 cp_fm_upper_to_full 70 14.2 3.368 4.885 3.368 4.885 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.076 4.157 apply_single 110 13.6 0.000 0.000 4.076 4.156 ot_diis_step 99 11.5 0.011 0.012 4.147 4.147 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.073 4.090 dbcsr_complete_redistribute 325 12.2 0.415 0.459 2.707 3.851 pw_transfer 1331 11.6 0.066 0.074 3.798 3.834 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.691 3.730 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.522 3.566 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.506 3.506 grid_integrate_task_list 110 12.3 3.284 3.459 3.284 3.459 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.359 3.415 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.149 3.279 mp_sum_dm 438 4.9 3.040 3.215 3.040 3.215 fft_wrap_pw1pw2_140 451 13.1 0.531 0.544 3.167 3.209 density_rs2pw 110 9.6 0.004 0.004 3.045 3.186 update_particle_set 20 4.0 0.000 0.000 2.994 3.159 md_write_output 11 3.9 0.086 2.051 0.132 3.132 md_output 10 3.0 0.000 0.000 0.134 3.131 calculate_dm_sparse 110 9.5 0.001 0.001 3.070 3.103 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.365 3.028 wfi_extrapolate 11 7.9 0.001 0.001 3.018 3.018 make_images_data 4110 15.4 0.049 0.053 2.663 3.015 hybrid_alltoall_any 4261 16.3 0.123 0.462 2.346 2.994 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.955 2.964 cp_fm_diag_elpa_base 48 14.0 2.802 2.865 2.952 2.963 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.941 2.942 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.787 2.893 mp_alltoall_i22 605 13.7 1.658 2.866 1.658 2.866 cp_fm_cholesky_invert 11 10.9 2.777 2.785 2.777 2.785 calculate_first_density_matrix 1 7.0 0.000 0.000 2.618 2.620 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.588 2.616 acc_transpose_blocks 24660 15.4 0.111 0.114 2.423 2.592 multiply_cannon_sync_h2d 24660 15.4 2.394 2.548 2.394 2.548 fft3d_ps 1111 14.6 1.152 1.192 2.518 2.533 grid_collocate_task_list 110 9.6 2.264 2.412 2.264 2.412 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.240 2.240 potential_pw2rs 110 12.3 0.013 0.013 2.109 2.116 mp_alltoall_d11v 2046 13.8 1.797 2.010 1.797 2.010 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.823 1.855 cp_fm_cholesky_decompose 22 10.9 1.719 1.770 1.719 1.770 jit_kernel_multiply 9 15.9 0.827 1.760 0.827 1.760 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.711 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.650 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.611 1.627 mp_sum_l 6594 12.7 0.967 1.553 0.967 1.553 acc_transpose_blocks_sync 73980 16.4 1.364 1.515 1.364 1.515 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.839 1.474 transfer_rs2pw 451 10.6 0.005 0.006 1.235 1.400 mp_irecv_dv 62702 16.1 0.736 1.395 0.736 1.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.473000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.909091, yerr=11.098358 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 866.824192E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.187 60.094 60.112 qs_mol_dyn_low 1 2.0 0.003 0.003 57.466 59.734 qs_forces 11 3.9 0.016 0.032 56.676 56.677 qs_energies 11 4.9 0.001 0.002 52.972 52.989 scf_env_do_scf 11 5.9 0.000 0.001 44.481 44.481 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.560 36.561 velocity_verlet 10 3.0 0.179 0.242 32.703 32.742 dbcsr_multiply_generic 2055 12.4 0.115 0.118 23.766 23.896 qs_scf_new_mos 99 7.5 0.001 0.001 21.246 21.299 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.245 21.298 ot_scf_mini 99 9.5 0.002 0.002 19.989 20.035 multiply_cannon 2055 13.4 0.240 0.250 18.053 19.380 multiply_cannon_loop 2055 14.4 0.606 0.624 16.786 17.002 rebuild_ks_matrix 110 8.3 0.000 0.000 11.798 11.835 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.797 11.835 ot_mini 99 10.5 0.001 0.001 10.988 11.035 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.489 10.525 multiply_cannon_multrec 8220 15.4 3.210 4.407 7.799 8.976 init_scf_loop 11 6.9 0.000 0.000 7.873 7.874 mp_waitall_1 103326 16.6 6.084 7.856 6.084 7.856 qs_ot_get_derivative 99 11.5 0.001 0.001 7.215 7.259 sum_up_and_integrate 110 10.3 0.001 0.002 6.285 6.299 integrate_v_rspace 110 11.3 0.003 0.003 6.258 6.272 prepare_preconditioner 11 7.9 0.000 0.000 6.202 6.210 make_preconditioner 11 8.9 0.000 0.000 6.202 6.210 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.112 6.128 calculate_rho_elec 110 8.6 0.113 0.113 6.111 6.127 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.786 5.860 dbcsr_mm_accdrv_process 17442 15.9 3.165 4.237 4.449 5.429 init_scf_run 11 5.9 0.000 0.001 5.336 5.336 scf_env_initial_rho_setup 11 6.9 0.004 0.005 5.336 5.336 qs_ot_get_p 110 10.4 0.002 0.002 4.995 5.053 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.174 4.571 make_m2s 4110 13.4 0.038 0.039 4.316 4.562 make_images 4110 14.4 0.647 0.705 4.186 4.430 pw_transfer 1331 11.6 0.066 0.071 4.147 4.154 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.039 4.050 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.798 3.827 apply_single 110 13.6 0.000 0.000 3.798 3.827 ot_diis_step 99 11.5 0.012 0.012 3.749 3.749 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.571 3.575 fft_wrap_pw1pw2_140 451 13.1 0.720 0.734 3.501 3.514 grid_integrate_task_list 110 12.3 3.372 3.502 3.372 3.502 density_rs2pw 110 9.6 0.004 0.004 3.088 3.263 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.231 3.232 cp_fm_cholesky_invert 11 10.9 3.036 3.040 3.036 3.040 md_write_output 11 3.9 0.083 1.321 0.190 3.020 wfi_extrapolate 11 7.9 0.001 0.001 2.770 2.771 hybrid_alltoall_any 4261 16.3 0.202 0.846 2.313 2.722 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.691 2.704 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.658 2.665 cp_fm_diag_elpa_base 48 14.0 2.599 2.627 2.656 2.663 make_images_data 4110 15.4 0.041 0.048 2.323 2.662 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.618 2.619 calculate_dm_sparse 110 9.5 0.001 0.001 2.572 2.610 fft3d_ps 1111 14.6 1.296 1.305 2.578 2.593 grid_collocate_task_list 110 9.6 2.362 2.580 2.362 2.580 multiply_cannon_sync_h2d 8220 15.4 2.342 2.513 2.342 2.513 calculate_first_density_matrix 1 7.0 0.000 0.000 2.464 2.465 md_output 10 3.0 0.000 0.000 0.157 2.460 mp_max_l 33 2.8 2.268 2.419 2.268 2.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.249 2.262 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.090 2.124 potential_pw2rs 110 12.3 0.015 0.016 2.055 2.059 mp_alltoall_d11v 2046 13.8 1.777 2.020 1.777 2.020 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.782 2.008 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.953 1.984 cp_fm_cholesky_decompose 22 10.9 1.721 1.736 1.721 1.736 write_trajectory 44 4.9 0.006 0.082 0.107 1.699 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.637 1.643 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.517 1.641 write_particle_coordinates 11 5.9 0.101 1.616 0.101 1.616 mp_allgather_i34 2055 14.4 0.437 1.570 0.437 1.570 dbcsr_complete_redistribute 325 12.2 0.554 0.568 1.452 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.518 1.528 acc_transpose_blocks 8220 15.4 0.041 0.042 1.431 1.459 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.474 1.408 mp_irecv_dv 24056 15.7 0.447 1.359 0.447 1.359 transfer_rs2pw 451 10.6 0.005 0.005 1.158 1.340 jit_kernel_multiply 7 15.5 0.969 1.327 0.969 1.327 qs_create_task_list 11 7.9 0.001 0.001 1.210 1.311 generate_qs_task_list 11 8.9 0.374 0.441 1.209 1.310 mp_waitany 9240 13.8 1.077 1.272 1.077 1.272 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.202 1.224 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=60.112000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=817.272727, yerr=13.444099 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 1.393660E+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 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.038 89.367 89.368 qs_mol_dyn_low 1 2.0 0.003 0.003 89.015 89.034 qs_forces 11 3.9 0.003 0.003 88.884 88.885 qs_energies 11 4.9 0.001 0.001 84.694 84.697 scf_env_do_scf 11 5.9 0.000 0.001 74.296 74.296 velocity_verlet 10 3.0 0.002 0.002 56.663 56.677 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.712 45.714 dbcsr_multiply_generic 2055 12.4 0.122 0.126 30.253 30.401 init_scf_loop 11 6.9 0.000 0.000 28.514 28.517 qs_scf_new_mos 99 7.5 0.001 0.001 27.563 27.642 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.562 27.641 prepare_preconditioner 11 7.9 0.000 0.000 26.450 26.463 make_preconditioner 11 8.9 0.000 0.000 26.450 26.463 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.732 25.932 ot_scf_mini 99 9.5 0.002 0.002 25.750 25.820 multiply_cannon 2055 13.4 0.332 0.346 22.947 23.617 multiply_cannon_loop 2055 14.4 0.826 0.835 21.100 21.459 cp_fm_upper_to_full 70 14.2 12.856 18.306 12.856 18.306 ot_mini 99 10.5 0.001 0.001 14.475 14.543 rebuild_ks_matrix 110 8.3 0.000 0.001 14.141 14.224 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.141 14.224 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.816 12.891 dbcsr_complete_redistribute 325 12.2 1.021 1.041 7.306 10.419 multiply_cannon_multrec 8220 15.4 4.055 4.217 9.984 10.138 qs_ot_get_derivative 99 11.5 0.001 0.001 9.661 9.731 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.284 9.396 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.701 8.784 mp_waitall_1 84994 16.7 7.754 8.782 7.754 8.782 mp_alltoall_i22 605 13.7 5.357 8.508 5.357 8.508 qs_rho_update_rho_low 110 7.6 0.000 0.001 7.577 7.609 calculate_rho_elec 110 8.6 0.223 0.223 7.576 7.608 sum_up_and_integrate 110 10.3 0.002 0.002 7.029 7.046 integrate_v_rspace 110 11.3 0.004 0.004 7.000 7.019 init_scf_run 11 5.9 0.000 0.001 6.093 6.093 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.093 6.093 dbcsr_mm_accdrv_process 11614 15.7 3.991 4.918 5.781 6.009 qs_ot_get_p 110 10.4 0.002 0.002 5.920 6.005 make_m2s 4110 13.4 0.043 0.044 5.436 5.969 pw_transfer 1331 11.6 0.075 0.075 5.881 5.887 make_images 4110 14.4 0.880 0.928 5.247 5.779 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.763 5.769 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.925 5.438 apply_single 110 13.6 0.000 0.000 4.925 5.437 cp_fm_cholesky_invert 11 10.9 5.346 5.351 5.346 5.351 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.017 5.299 fft_wrap_pw1pw2_140 451 13.1 1.369 1.373 5.051 5.059 ot_diis_step 99 11.5 0.016 0.016 4.796 4.796 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.261 4.269 density_rs2pw 110 9.6 0.004 0.004 4.006 4.035 grid_integrate_task_list 110 12.3 3.712 3.795 3.712 3.795 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.736 3.737 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.698 3.699 hybrid_alltoall_any 4261 16.3 0.267 0.571 2.902 3.626 make_images_data 4110 15.4 0.046 0.048 2.886 3.544 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.061 3.537 fft3d_ps 1111 14.6 1.888 1.901 3.464 3.473 wfi_extrapolate 11 7.9 0.001 0.001 3.382 3.382 calculate_dm_sparse 110 9.5 0.001 0.001 3.252 3.274 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.154 3.159 multiply_cannon_sync_h2d 8220 15.4 3.128 3.147 3.128 3.147 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.125 3.126 cp_fm_diag_elpa_base 48 14.0 2.581 2.779 3.123 3.124 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.718 2.755 grid_collocate_task_list 110 9.6 2.696 2.725 2.696 2.725 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.623 2.655 calculate_first_density_matrix 1 7.0 0.000 0.000 2.591 2.592 potential_pw2rs 110 12.3 0.021 0.022 2.488 2.496 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.206 2.265 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.119 2.195 mp_alltoall_d11v 2046 13.8 2.100 2.163 2.100 2.163 cp_fm_cholesky_decompose 22 10.9 2.016 2.036 2.016 2.036 jit_kernel_multiply 10 15.1 1.593 1.951 1.593 1.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.924 1.935 qs_create_task_list 11 7.9 0.001 0.001 1.877 1.922 generate_qs_task_list 11 8.9 0.730 0.784 1.877 1.921 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.783 1.835 acc_transpose_blocks 8220 15.4 0.041 0.042 1.784 1.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.368000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1252.000000, yerr=62.199094 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 632.102912E+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 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2183396. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 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 0.009 0.026 208.487 208.488 qs_mol_dyn_low 1 2.0 0.003 0.004 208.054 208.068 qs_forces 11 3.9 0.005 0.005 207.968 207.970 qs_energies 11 4.9 0.002 0.003 202.371 202.387 scf_env_do_scf 11 5.9 0.001 0.001 185.704 185.708 scf_env_do_scf_inner_loop 117 6.6 0.004 0.015 165.163 165.165 dbcsr_multiply_generic 2507 12.6 0.177 0.182 126.047 126.540 qs_scf_new_mos 117 7.6 0.001 0.001 125.454 125.746 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.453 125.745 velocity_verlet 10 3.0 0.001 0.002 123.976 123.978 ot_scf_mini 117 9.6 0.003 0.003 118.727 118.940 multiply_cannon 2507 13.6 0.236 0.243 101.746 103.241 multiply_cannon_loop 2507 14.6 2.405 2.481 99.587 101.037 ot_mini 117 10.6 0.001 0.001 66.664 66.880 multiply_cannon_multrec 60168 15.6 31.757 33.650 41.521 42.973 qs_ot_get_derivative 117 11.6 0.001 0.001 41.905 42.130 rebuild_ks_matrix 128 8.3 0.001 0.001 33.715 33.997 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.714 33.997 mp_waitall_1 267128 16.5 29.202 32.357 29.202 32.357 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.289 30.552 qs_ot_get_p 128 10.4 0.001 0.002 29.767 30.083 multiply_cannon_sync_h2d 60168 15.6 26.376 28.177 26.376 28.177 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.294 24.836 apply_single 128 13.6 0.001 0.001 24.293 24.836 ot_diis_step 117 11.6 0.007 0.008 24.488 24.489 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.162 23.242 init_scf_loop 11 6.9 0.000 0.000 20.468 20.469 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.378 20.379 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.224 20.366 multiply_cannon_metrocomm3 60168 15.6 0.118 0.122 16.328 18.714 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.289 17.318 cp_fm_diag_elpa_base 83 14.4 17.220 17.257 17.285 17.314 prepare_preconditioner 11 7.9 0.000 0.000 15.905 15.944 make_preconditioner 11 8.9 0.000 0.000 15.905 15.944 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.150 15.330 make_m2s 5014 13.6 0.104 0.115 13.974 14.342 make_images 5014 14.6 0.402 0.421 13.795 14.174 sum_up_and_integrate 128 10.3 0.002 0.005 14.131 14.148 integrate_v_rspace 128 11.3 0.004 0.004 14.073 14.093 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.263 13.394 calculate_rho_elec 128 8.7 0.045 0.064 13.262 13.394 init_scf_run 11 5.9 0.000 0.001 12.544 12.544 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.544 12.544 mp_sum_l 7950 12.9 9.063 10.270 9.063 10.270 dbcsr_mm_accdrv_process 124484 16.2 4.725 4.902 9.332 9.835 wfi_extrapolate 11 7.9 0.001 0.001 9.326 9.326 cp_fm_cholesky_invert 11 10.9 9.113 9.121 9.113 9.121 calculate_dm_sparse 128 9.5 0.001 0.001 8.735 8.850 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.305 8.446 multiply_cannon_metrocomm1 60168 15.6 0.092 0.096 6.256 8.414 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.189 8.305 pw_transfer 1547 11.6 0.074 0.093 7.681 7.872 make_images_data 5014 15.6 0.069 0.074 6.798 7.730 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.478 7.672 density_rs2pw 128 9.7 0.006 0.007 6.904 7.479 grid_integrate_task_list 128 12.3 7.071 7.457 7.071 7.457 hybrid_alltoall_any 5200 16.5 0.297 2.276 5.967 7.249 fft_wrap_pw1pw2_140 523 13.2 0.861 0.902 6.549 6.726 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.656 6.670 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.772 5.870 fft3d_ps 1291 14.7 2.194 2.848 5.476 5.822 mp_alltoall_d11v 2415 14.1 4.481 5.752 4.481 5.752 grid_collocate_task_list 128 9.7 4.838 5.214 4.838 5.214 potential_pw2rs 128 12.3 0.009 0.010 4.644 4.665 cp_fm_cholesky_decompose 22 10.9 4.647 4.660 4.647 4.660 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.488000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.090909, yerr=6.258878 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 844.386304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5343133. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 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 0.014 0.030 190.784 190.785 qs_mol_dyn_low 1 2.0 0.003 0.004 190.361 190.420 qs_forces 11 3.9 0.006 0.007 190.270 190.271 qs_energies 11 4.9 0.006 0.037 183.497 183.523 scf_env_do_scf 11 5.9 0.001 0.002 167.082 167.092 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.758 133.760 velocity_verlet 10 3.0 0.001 0.002 119.913 119.914 dbcsr_multiply_generic 2507 12.6 0.188 0.194 97.784 99.098 qs_scf_new_mos 117 7.6 0.001 0.001 95.084 95.678 qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.083 95.678 ot_scf_mini 117 9.6 0.004 0.005 90.179 90.837 multiply_cannon 2507 13.6 0.504 0.570 77.338 81.908 multiply_cannon_loop 2507 14.6 1.563 1.635 74.024 77.076 ot_mini 117 10.6 0.001 0.001 50.456 51.068 mp_waitall_1 214728 16.6 24.602 39.334 24.602 39.334 multiply_cannon_multrec 30084 15.6 20.824 25.443 31.421 36.411 rebuild_ks_matrix 128 8.3 0.001 0.001 32.490 33.248 qs_ks_build_kohn_sham_matrix 128 9.3 0.022 0.049 32.489 33.247 init_scf_loop 11 6.9 0.001 0.005 33.236 33.238 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.235 29.908 multiply_cannon_metrocomm3 30084 15.6 0.100 0.107 16.033 29.214 qs_ot_get_derivative 117 11.6 0.001 0.002 28.311 28.954 prepare_preconditioner 11 7.9 0.000 0.000 28.719 28.804 make_preconditioner 11 8.9 0.000 0.001 28.719 28.804 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.402 27.940 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.240 23.483 apply_single 128 13.6 0.001 0.001 22.240 23.483 qs_ot_get_p 128 10.4 0.001 0.002 21.646 22.412 ot_diis_step 117 11.6 0.014 0.014 21.956 21.958 multiply_cannon_sync_h2d 30084 15.6 17.898 20.419 17.898 20.419 cp_fm_cholesky_invert 11 10.9 16.859 16.872 16.859 16.872 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.699 16.736 make_m2s 5014 13.6 0.087 0.093 14.360 15.937 make_images 5014 14.6 1.164 1.365 14.145 15.723 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.487 15.488 sum_up_and_integrate 128 10.3 0.003 0.008 14.102 14.136 integrate_v_rspace 128 11.3 0.003 0.004 14.040 14.080 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.477 13.523 calculate_rho_elec 128 8.7 0.088 0.105 13.477 13.522 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.290 12.328 cp_fm_diag_elpa_base 83 14.4 12.035 12.126 12.284 12.318 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.202 11.682 init_scf_run 11 5.9 0.000 0.001 11.585 11.587 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.585 11.586 multiply_cannon_metrocomm4 27577 15.6 0.099 0.115 3.885 11.040 mp_irecv_dv 69486 16.3 3.685 10.641 3.685 10.641 dbcsr_mm_accdrv_process 62242 16.2 5.477 6.153 10.053 10.639 make_images_data 5014 15.6 0.067 0.077 8.493 10.327 hybrid_alltoall_any 5200 16.5 0.349 1.559 7.273 10.007 pw_transfer 1547 11.6 0.085 0.100 8.642 8.702 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.419 8.471 wfi_extrapolate 11 7.9 0.001 0.001 8.370 8.370 density_rs2pw 128 9.7 0.006 0.006 7.140 7.831 grid_integrate_task_list 128 12.3 7.192 7.553 7.192 7.553 fft_wrap_pw1pw2_140 523 13.2 0.936 0.964 7.443 7.500 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.285 7.071 cp_fm_cholesky_decompose 22 10.9 6.980 7.068 6.980 7.068 calculate_dm_sparse 128 9.5 0.001 0.001 6.559 6.704 mp_sum_l 7950 12.9 4.292 6.283 4.292 6.283 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.176 6.189 fft3d_ps 1291 14.7 2.829 3.020 5.971 6.024 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.490 5.575 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.217 5.429 grid_collocate_task_list 128 9.7 5.005 5.297 5.005 5.297 mp_allgather_i34 2507 14.6 1.832 4.994 1.832 4.994 mp_alltoall_d11v 2415 14.1 4.283 4.730 4.283 4.730 potential_pw2rs 128 12.3 0.016 0.019 4.545 4.563 mp_sum_d 4467 12.1 2.712 4.159 2.712 4.159 dbcsr_complete_redistribute 395 12.7 0.775 0.874 3.201 4.050 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.785000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=804.454545, yerr=3.447361 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 957.517824E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58208. MP_Allreduce 11082 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.030 175.597 175.598 qs_mol_dyn_low 1 2.0 0.003 0.003 175.210 175.224 qs_forces 11 3.9 0.005 0.006 175.124 175.126 qs_energies 11 4.9 0.001 0.002 168.605 168.620 scf_env_do_scf 11 5.9 0.001 0.001 153.025 153.033 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.775 117.776 velocity_verlet 10 3.0 0.001 0.002 112.770 112.772 dbcsr_multiply_generic 2507 12.6 0.184 0.188 82.010 83.325 qs_scf_new_mos 117 7.6 0.001 0.001 80.494 80.811 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.493 80.810 ot_scf_mini 117 9.6 0.003 0.004 76.229 76.602 multiply_cannon 2507 13.6 0.507 0.536 62.219 67.000 multiply_cannon_loop 2507 14.6 1.132 1.192 59.290 62.255 ot_mini 117 10.6 0.001 0.001 42.751 43.156 init_scf_loop 11 6.9 0.000 0.000 35.152 35.153 mp_waitall_1 170520 16.6 24.768 34.719 24.768 34.719 prepare_preconditioner 11 7.9 0.000 0.000 31.168 31.217 make_preconditioner 11 8.9 0.000 0.000 31.168 31.217 rebuild_ks_matrix 128 8.3 0.001 0.001 30.318 30.902 qs_ks_build_kohn_sham_matrix 128 9.3 0.020 0.035 30.318 30.901 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.679 30.179 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.314 27.854 multiply_cannon_multrec 20056 15.6 13.142 16.048 22.433 25.371 multiply_cannon_metrocomm3 20056 15.6 0.062 0.067 15.345 24.818 qs_ot_get_derivative 117 11.6 0.002 0.002 23.199 23.569 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.564 20.723 apply_single 128 13.6 0.001 0.001 19.564 20.723 ot_diis_step 117 11.6 0.018 0.018 19.434 19.434 qs_ot_get_p 128 10.4 0.001 0.002 18.891 19.339 make_m2s 5014 13.6 0.078 0.082 14.681 15.800 make_images 5014 14.6 1.146 1.239 14.446 15.556 multiply_cannon_sync_h2d 20056 15.6 13.595 15.200 13.595 15.200 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.555 14.564 cp_fm_cholesky_invert 11 10.9 14.295 14.303 14.295 14.303 sum_up_and_integrate 128 10.3 0.002 0.003 14.006 14.030 integrate_v_rspace 128 11.3 0.003 0.004 13.946 13.970 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.666 13.690 calculate_rho_elec 128 8.7 0.130 0.145 13.666 13.689 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.494 13.495 init_scf_run 11 5.9 0.000 0.001 10.535 10.535 scf_env_initial_rho_setup 11 6.9 0.003 0.003 10.535 10.535 make_images_data 5014 15.6 0.064 0.075 8.780 10.398 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.305 10.330 cp_fm_diag_elpa_base 83 14.4 9.879 10.053 10.302 10.326 hybrid_alltoall_any 5200 16.5 0.447 2.027 7.661 9.556 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.207 9.474 multiply_cannon_metrocomm4 17549 15.6 0.064 0.073 3.476 9.157 pw_transfer 1547 11.6 0.084 0.104 8.877 8.972 mp_irecv_dv 50230 16.2 3.348 8.892 3.348 8.892 dbcsr_mm_accdrv_process 41502 16.2 5.643 5.925 8.748 8.853 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.654 8.758 fft_wrap_pw1pw2_140 523 13.2 1.063 1.082 7.673 7.781 grid_integrate_task_list 128 12.3 7.297 7.719 7.297 7.719 cp_fm_upper_to_full 105 14.8 6.028 7.658 6.028 7.658 wfi_extrapolate 11 7.9 0.001 0.001 7.462 7.462 density_rs2pw 128 9.7 0.006 0.006 7.006 7.349 cp_fm_cholesky_decompose 22 10.9 7.307 7.347 7.307 7.347 dbcsr_complete_redistribute 395 12.7 1.164 1.199 4.713 6.610 fft3d_ps 1291 14.7 2.822 3.064 5.964 6.062 calculate_dm_sparse 128 9.5 0.001 0.001 5.860 5.971 grid_collocate_task_list 128 9.7 5.149 5.469 5.149 5.469 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.442 5.448 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.549 5.444 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.703 5.327 mp_sum_l 7950 12.9 3.272 4.876 3.272 4.876 mp_alltoall_d11v 2415 14.1 4.427 4.856 4.427 4.856 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.548 4.693 mp_allgather_i34 2507 14.6 1.423 4.500 1.423 4.500 potential_pw2rs 128 12.3 0.021 0.023 4.399 4.409 transfer_fm_to_dbcsr 11 9.9 0.019 0.026 2.469 4.317 mp_alltoall_i22 716 14.1 2.059 4.055 2.059 4.055 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.924 3.955 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.750 3.750 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.502 3.546 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.598000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=902.181818, yerr=8.891448 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 1.150566E+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 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 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 0.011 0.032 189.503 189.505 qs_mol_dyn_low 1 2.0 0.003 0.003 189.144 189.158 qs_forces 11 3.9 0.004 0.004 187.899 187.909 qs_energies 11 4.9 0.001 0.002 180.772 180.781 scf_env_do_scf 11 5.9 0.001 0.001 164.092 164.107 velocity_verlet 10 3.0 0.009 0.032 126.210 126.259 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 117.554 117.555 qs_scf_new_mos 117 7.6 0.001 0.001 80.959 81.284 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.959 81.284 dbcsr_multiply_generic 2507 12.6 0.193 0.199 80.600 81.136 ot_scf_mini 117 9.6 0.003 0.003 76.362 76.659 multiply_cannon 2507 13.6 0.553 0.593 55.878 58.550 multiply_cannon_loop 2507 14.6 1.819 1.903 52.122 53.481 init_scf_loop 11 6.9 0.000 0.000 46.416 46.417 ot_mini 117 10.6 0.001 0.001 43.069 43.358 prepare_preconditioner 11 7.9 0.000 0.000 42.336 42.359 make_preconditioner 11 8.9 0.000 0.000 42.336 42.359 make_full_inverse_cholesky 11 9.9 0.010 0.023 35.948 41.041 multiply_cannon_multrec 30084 15.6 13.779 18.552 26.653 31.099 rebuild_ks_matrix 128 8.3 0.001 0.001 29.389 29.612 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.388 29.612 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.497 26.705 mp_waitall_1 147882 16.7 17.155 25.893 17.155 25.893 qs_ot_get_derivative 117 11.6 0.001 0.002 23.477 23.781 make_m2s 5014 13.6 0.092 0.097 20.281 21.317 make_images 5014 14.6 1.923 2.300 19.972 21.008 qs_ot_get_p 128 10.4 0.002 0.002 19.465 19.767 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.037 19.497 apply_single 128 13.6 0.001 0.001 19.037 19.497 ot_diis_step 117 11.6 0.017 0.018 19.451 19.452 cp_fm_upper_to_full 105 14.8 11.656 17.165 11.656 17.165 cp_fm_cholesky_invert 11 10.9 16.191 16.200 16.191 16.200 qs_ot_p2m_diag 83 11.4 0.342 0.389 15.250 15.303 multiply_cannon_metrocomm3 30084 15.6 0.049 0.052 6.159 15.147 sum_up_and_integrate 128 10.3 0.002 0.003 14.037 14.068 integrate_v_rspace 128 11.3 0.003 0.004 13.978 14.010 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.933 13.973 calculate_rho_elec 128 8.7 0.172 0.187 13.933 13.972 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.841 13.843 dbcsr_complete_redistribute 395 12.7 1.479 1.623 9.112 13.012 dbcsr_mm_accdrv_process 62264 16.2 8.445 9.175 12.447 12.916 make_images_data 5014 15.6 0.067 0.073 10.910 12.712 hybrid_alltoall_any 5200 16.5 0.528 2.209 9.772 12.038 multiply_cannon_sync_h2d 30084 15.6 10.511 11.730 10.511 11.730 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.756 11.594 init_scf_run 11 5.9 0.000 0.001 10.733 10.734 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.732 10.734 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.601 10.617 cp_fm_diag_elpa_base 83 14.4 9.611 9.939 10.595 10.609 transfer_fm_to_dbcsr 11 9.9 0.000 0.002 6.364 10.132 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.860 10.085 mp_alltoall_i22 716 14.1 5.620 9.521 5.620 9.521 pw_transfer 1547 11.6 0.085 0.102 9.271 9.336 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.045 9.118 fft_wrap_pw1pw2_140 523 13.2 1.246 1.282 8.051 8.146 grid_integrate_task_list 128 12.3 7.513 7.973 7.513 7.973 wfi_extrapolate 11 7.9 0.001 0.001 7.652 7.652 cp_fm_cholesky_decompose 22 10.9 7.483 7.571 7.483 7.571 density_rs2pw 128 9.7 0.006 0.006 6.937 7.240 multiply_cannon_metrocomm4 25070 15.6 0.079 0.088 2.759 6.621 calculate_dm_sparse 128 9.5 0.001 0.001 6.315 6.408 mp_irecv_dv 76098 16.2 2.609 6.357 2.609 6.357 fft3d_ps 1291 14.7 2.995 3.075 6.093 6.157 grid_collocate_task_list 128 9.7 5.285 5.704 5.285 5.704 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.409 5.465 mp_alltoall_d11v 2415 14.1 5.004 5.387 5.004 5.387 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.478 4.565 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.439 4.441 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.343 4.408 potential_pw2rs 128 12.3 0.023 0.023 4.300 4.309 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.229 4.307 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.505000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.454545, yerr=15.257568 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.547051E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+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 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 58359. MP_Allreduce 11055 1167. MP_Sync 86 MP_Alltoall 1700 18828174. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.091 168.931 168.937 qs_mol_dyn_low 1 2.0 0.003 0.003 168.449 168.467 qs_forces 11 3.9 0.005 0.005 168.307 168.312 qs_energies 11 4.9 0.001 0.002 160.835 160.842 scf_env_do_scf 11 5.9 0.001 0.001 143.458 143.468 velocity_verlet 10 3.0 0.048 0.050 110.620 110.624 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 107.641 107.642 dbcsr_multiply_generic 2485 12.5 0.183 0.189 71.279 71.646 qs_scf_new_mos 116 7.6 0.001 0.001 70.768 70.860 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.768 70.859 ot_scf_mini 116 9.6 0.003 0.004 66.400 66.461 multiply_cannon 2485 13.5 0.560 0.585 52.828 56.064 multiply_cannon_loop 2485 14.5 0.801 0.842 49.939 50.758 ot_mini 116 10.6 0.001 0.001 37.042 37.105 init_scf_loop 11 6.9 0.000 0.000 35.663 35.665 prepare_preconditioner 11 7.9 0.000 0.000 31.745 31.779 make_preconditioner 11 8.9 0.000 0.000 31.745 31.779 mp_waitall_1 124680 16.7 24.470 30.939 24.470 30.939 make_full_inverse_cholesky 11 9.9 0.016 0.026 29.596 29.911 rebuild_ks_matrix 127 8.3 0.001 0.001 29.160 29.239 qs_ks_build_kohn_sham_matrix 127 9.3 0.035 0.061 29.160 29.238 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.532 26.603 multiply_cannon_multrec 9940 15.5 10.330 14.314 17.846 21.281 qs_ot_get_derivative 116 11.6 0.002 0.002 20.222 20.287 multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 12.357 19.436 cp_fm_cholesky_invert 11 10.9 18.071 18.077 18.071 18.077 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.806 16.967 apply_single 127 13.6 0.001 0.001 16.805 16.966 qs_ot_get_p 127 10.4 0.002 0.002 16.772 16.885 ot_diis_step 116 11.6 0.020 0.031 16.751 16.751 make_m2s 4970 13.5 0.064 0.069 14.608 15.423 make_images 4970 14.5 2.144 2.564 14.302 15.114 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.193 14.226 calculate_rho_elec 127 8.7 0.253 0.264 14.192 14.225 sum_up_and_integrate 127 10.3 0.002 0.002 14.117 14.164 integrate_v_rspace 127 11.3 0.004 0.004 14.057 14.102 qs_ot_p2m_diag 82 11.4 0.489 0.494 13.046 13.063 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.893 11.894 multiply_cannon_sync_h2d 9940 15.5 10.818 11.179 10.818 11.179 init_scf_run 11 5.9 0.000 0.001 10.511 10.512 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.511 10.511 pw_transfer 1535 11.6 0.085 0.094 9.893 9.928 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.671 9.713 hybrid_alltoall_any 5155 16.4 0.835 3.750 8.286 9.700 make_images_data 4970 15.5 0.055 0.066 8.427 9.681 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.038 9.050 cp_fm_diag_elpa_base 82 14.4 8.798 8.875 9.034 9.046 fft_wrap_pw1pw2_140 519 13.2 1.663 1.698 8.565 8.607 cp_fm_cholesky_decompose 22 10.9 7.918 8.030 7.918 8.030 grid_integrate_task_list 127 12.3 7.744 8.022 7.744 8.022 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.930 7.973 dbcsr_mm_accdrv_process 20590 16.1 3.030 4.124 7.168 7.847 wfi_extrapolate 11 7.9 0.001 0.001 7.420 7.420 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.450 7.340 density_rs2pw 127 9.7 0.005 0.005 6.928 7.228 fft3d_ps 1281 14.7 3.120 3.222 6.145 6.186 calculate_dm_sparse 127 9.5 0.001 0.001 6.024 6.110 grid_collocate_task_list 127 9.7 5.537 5.817 5.537 5.817 dbcsr_complete_redistribute 393 12.7 2.095 2.199 5.262 5.661 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 5.288 5.289 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.228 5.275 mp_alltoall_d11v 2401 14.1 4.620 4.882 4.620 4.882 mp_allgather_i34 2485 14.5 1.086 4.545 1.086 4.545 potential_pw2rs 127 12.3 0.026 0.028 4.342 4.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.125 4.178 multiply_cannon_metrocomm4 7455 15.5 0.025 0.027 1.706 4.108 mp_irecv_dv 28618 15.9 1.667 4.028 1.667 4.028 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.589 3.893 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.433 3.750 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.579 3.656 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.534 3.566 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.529 3.539 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.446 3.528 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.937000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1461.272727, yerr=31.241263 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/20/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 11.696234E+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 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 3.175662E+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 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59136. MP_Allreduce 11082 1503. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 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 0.020 0.050 296.009 296.010 qs_mol_dyn_low 1 2.0 0.003 0.003 295.454 295.483 qs_forces 11 3.9 0.005 0.005 295.356 295.358 qs_energies 11 4.9 0.002 0.002 286.440 286.450 scf_env_do_scf 11 5.9 0.001 0.001 263.864 263.870 velocity_verlet 10 3.0 0.002 0.002 214.725 214.733 scf_env_do_scf_inner_loop 117 6.6 0.004 0.008 135.509 135.511 init_scf_loop 11 6.9 0.000 0.000 128.080 128.082 prepare_preconditioner 11 7.9 0.000 0.000 123.203 123.226 make_preconditioner 11 8.9 0.000 0.000 123.203 123.226 make_full_inverse_cholesky 11 9.9 0.038 0.039 97.426 120.361 qs_scf_new_mos 117 7.6 0.001 0.001 90.420 90.474 qs_scf_loop_do_ot 117 8.6 0.001 0.001 90.419 90.473 ot_scf_mini 117 9.6 0.004 0.004 85.547 85.556 dbcsr_multiply_generic 2507 12.6 0.223 0.232 82.047 82.423 cp_fm_upper_to_full 105 14.8 55.020 79.896 55.020 79.896 multiply_cannon 2507 13.6 0.680 0.738 58.868 60.520 multiply_cannon_loop 2507 14.6 1.048 1.060 54.819 55.991 dbcsr_complete_redistribute 395 12.7 3.989 4.030 31.795 45.787 ot_mini 117 10.6 0.001 0.001 44.181 44.189 copy_fm_to_dbcsr 209 11.7 0.001 0.002 28.272 42.289 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 25.735 39.624 mp_alltoall_i22 716 14.1 23.509 37.688 23.509 37.688 rebuild_ks_matrix 128 8.3 0.001 0.001 34.888 34.894 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 34.887 34.893 cp_fm_cholesky_invert 11 10.9 33.331 33.338 33.331 33.338 mp_waitall_1 103674 16.8 27.973 32.446 27.973 32.446 qs_ks_update_qs_env 128 7.6 0.001 0.001 32.370 32.398 qs_ot_get_p 128 10.4 0.002 0.002 26.209 26.251 qs_ot_get_derivative 117 11.6 0.002 0.002 24.880 24.887 qs_ot_p2m_diag 83 11.4 0.879 0.885 22.125 22.151 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.322 20.324 make_m2s 5014 13.6 0.074 0.077 18.657 20.151 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 18.784 19.917 make_images 5014 14.6 3.058 3.260 18.173 19.665 ot_diis_step 117 11.6 0.022 0.022 19.275 19.276 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 18.597 18.687 apply_single 128 13.6 0.001 0.001 18.597 18.686 multiply_cannon_multrec 10028 15.6 10.290 12.077 18.087 18.154 qs_rho_update_rho_low 128 7.7 0.001 0.001 17.428 17.445 calculate_rho_elec 128 8.7 0.479 0.479 17.428 17.445 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.109 17.110 cp_fm_diag_elpa_base 83 14.4 12.554 14.189 17.105 17.105 sum_up_and_integrate 128 10.3 0.002 0.002 16.532 16.627 integrate_v_rspace 128 11.3 0.005 0.005 16.470 16.565 multiply_cannon_sync_h2d 10028 15.6 14.302 14.334 14.302 14.334 pw_transfer 1547 11.6 0.095 0.097 13.325 13.333 hybrid_alltoall_any 5200 16.5 1.312 3.066 10.770 13.140 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 13.088 13.095 make_images_data 5014 15.6 0.064 0.070 10.473 12.695 init_scf_run 11 5.9 0.000 0.001 12.275 12.276 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.275 12.275 fft_wrap_pw1pw2_140 523 13.2 3.221 3.269 11.625 11.648 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.798 9.801 dbcsr_mm_accdrv_process 20762 16.1 4.299 6.023 7.545 9.423 wfi_extrapolate 11 7.9 0.001 0.001 9.065 9.065 cp_fm_cholesky_decompose 22 10.9 9.002 9.025 9.002 9.025 grid_integrate_task_list 128 12.3 8.561 8.752 8.561 8.752 density_rs2pw 128 9.7 0.005 0.005 8.436 8.486 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.114 8.115 fft3d_ps 1291 14.7 3.979 4.001 7.547 7.570 mp_alltoall_d11v 2415 14.1 7.009 7.166 7.009 7.166 calculate_dm_sparse 128 9.5 0.001 0.001 6.754 6.827 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.467 6.497 grid_collocate_task_list 128 9.7 6.419 6.491 6.419 6.491 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.213 6.286 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.010000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2883.272727, yerr=158.280011 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 1.260818E+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 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.075 85.434 85.452 qs_energies 1 2.0 0.000 0.000 84.908 84.924 ls_scf 1 3.0 0.000 0.000 84.008 84.025 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.723 72.897 multiply_cannon 111 7.7 0.017 0.020 56.147 57.386 multiply_cannon_loop 111 8.7 0.230 0.244 52.723 54.030 ls_scf_main 1 4.0 0.000 0.000 52.541 52.542 density_matrix_trs4 2 5.0 0.002 0.003 46.873 46.978 ls_scf_init_scf 1 4.0 0.000 0.002 28.380 28.382 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.195 27.245 mp_waitall_1 11031 10.9 22.605 26.098 22.605 26.098 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.045 25.071 multiply_cannon_multrec 2664 9.7 8.162 8.922 15.574 17.288 multiply_cannon_sync_h2d 2664 9.7 13.525 15.696 13.525 15.696 make_m2s 222 7.7 0.009 0.012 12.992 13.548 make_images 222 8.7 0.100 0.110 12.970 13.526 multiply_cannon_metrocomm1 2664 9.7 0.011 0.012 9.872 13.329 multiply_cannon_metrocomm3 2664 9.7 0.011 0.012 5.488 8.664 make_images_data 222 9.7 0.005 0.006 7.570 8.123 dbcsr_mm_accdrv_process 4760 10.4 0.589 0.713 7.029 7.990 hybrid_alltoall_any 227 10.6 0.217 1.847 6.526 7.800 dbcsr_mm_accdrv_process_sort 4760 11.4 6.238 7.108 6.238 7.108 calculate_norms 4752 9.8 5.529 6.129 5.529 6.129 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.146 5.328 mp_sum_l 887 5.1 3.073 4.446 3.073 4.446 make_images_sizes 222 9.7 0.000 0.000 0.710 3.607 mp_alltoall_i44 222 10.7 0.710 3.607 0.710 3.607 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.284 3.407 arnoldi_extremal 4 6.8 0.000 0.000 3.340 3.379 arnoldi_normal_ev 4 7.8 0.001 0.004 3.340 3.379 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.076 3.262 build_subspace 16 8.4 0.009 0.012 3.246 3.248 mp_irecv_dv 6231 10.9 2.059 3.240 2.059 3.240 ls_scf_post 1 4.0 0.000 0.000 3.087 3.103 ls_scf_store_result 1 5.0 0.000 0.000 2.887 2.921 dbcsr_special_finalize 555 9.7 0.006 0.007 2.350 2.715 dbcsr_merge_single_wm 555 10.7 0.454 0.590 2.342 2.706 make_images_pack 222 9.7 2.212 2.674 2.214 2.676 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.346 2.593 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.346 2.468 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.456 2.064 2.457 dbcsr_sort_data 658 11.4 2.146 2.447 2.146 2.447 buffer_matrices_ensure_size 222 8.7 1.754 2.127 1.754 2.127 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.832 1.834 rebuild_ks_matrix 3 7.3 0.000 0.000 1.823 1.824 qs_ks_build_kohn_sham_matrix 3 8.3 0.005 0.011 1.823 1.824 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.452000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 2.167906E+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 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.091 90.647 90.649 qs_energies 1 2.0 0.004 0.031 89.970 90.086 ls_scf 1 3.0 0.001 0.011 88.620 88.713 dbcsr_multiply_generic 111 6.7 0.016 0.021 74.408 74.736 multiply_cannon 111 7.7 0.027 0.041 52.889 57.471 ls_scf_main 1 4.0 0.008 0.070 54.743 54.753 multiply_cannon_loop 111 8.7 0.136 0.147 50.045 53.226 density_matrix_trs4 2 5.0 0.002 0.007 49.016 49.208 ls_scf_init_scf 1 4.0 0.000 0.002 30.148 30.180 mp_waitall_1 9105 10.9 20.825 29.130 20.825 29.130 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.789 28.885 multiply_cannon_multrec 1332 9.7 13.258 16.589 22.544 26.966 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.374 26.387 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.716 20.155 make_m2s 222 7.7 0.007 0.009 14.956 15.549 make_images 222 8.7 1.372 1.705 14.925 15.519 dbcsr_mm_accdrv_process 4041 10.4 0.328 0.540 8.885 10.485 dbcsr_mm_accdrv_process_sort 4041 11.4 8.405 9.946 8.405 9.946 make_images_data 222 9.7 0.004 0.005 8.630 9.601 hybrid_alltoall_any 227 10.6 0.544 2.574 7.978 9.481 mp_sum_l 887 5.1 5.105 8.440 5.105 8.440 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.246 7.723 mp_irecv_dv 3311 11.0 3.225 7.664 3.225 7.664 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.841 6.775 calculate_norms 2376 9.8 6.075 6.733 6.075 6.733 multiply_cannon_sync_h2d 1332 9.7 4.844 6.092 4.844 6.092 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.933 5.140 arnoldi_extremal 4 6.8 0.000 0.000 4.752 4.767 arnoldi_normal_ev 4 7.8 0.001 0.005 4.752 4.767 build_subspace 16 8.4 0.014 0.021 4.492 4.496 ls_scf_post 1 4.0 0.006 0.044 3.728 3.822 ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.540 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.217 3.435 dbcsr_matrix_vector_mult_local 304 10.0 2.771 3.265 2.773 3.267 mp_allgather_i34 111 8.7 0.834 3.063 0.834 3.063 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.610 2.694 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.122 2.545 dbcsr_data_new 4174 10.1 2.117 2.397 2.117 2.397 make_images_pack 222 9.7 1.819 2.119 1.822 2.122 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.960 1.994 dbcsr_sort_data 436 11.2 1.789 1.988 1.789 1.988 rebuild_ks_matrix 3 7.3 0.000 0.000 1.947 1.981 qs_ks_build_kohn_sham_matrix 3 8.3 0.022 0.054 1.947 1.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.649000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1782.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 2.835558E+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 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.058 91.742 91.744 qs_energies 1 2.0 0.000 0.001 91.131 91.141 ls_scf 1 3.0 0.000 0.001 89.656 89.663 dbcsr_multiply_generic 111 6.7 0.017 0.023 74.160 74.412 ls_scf_main 1 4.0 0.000 0.002 55.783 55.789 multiply_cannon 111 7.7 0.036 0.074 51.548 55.688 multiply_cannon_loop 111 8.7 0.118 0.132 48.788 52.524 density_matrix_trs4 2 5.0 0.004 0.034 49.868 50.029 mp_waitall_1 7281 11.0 22.526 32.481 22.526 32.481 ls_scf_init_scf 1 4.0 0.001 0.002 30.167 30.169 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.919 28.981 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.593 26.607 multiply_cannon_multrec 888 9.7 12.730 15.370 21.320 24.687 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.540 22.150 make_m2s 222 7.7 0.007 0.008 16.037 16.794 make_images 222 8.7 1.582 1.861 15.999 16.754 make_images_data 222 9.7 0.004 0.006 9.095 10.241 hybrid_alltoall_any 227 10.6 0.643 2.942 8.667 9.886 dbcsr_mm_accdrv_process 3754 10.4 0.302 0.491 8.118 9.371 dbcsr_mm_accdrv_process_sort 3754 11.4 7.680 8.880 7.680 8.880 mp_sum_l 887 5.1 4.884 8.711 4.884 8.711 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.488 7.681 mp_irecv_dv 2335 11.1 2.473 7.627 2.473 7.627 multiply_cannon_sync_h2d 888 9.7 6.069 7.176 6.069 7.176 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.698 6.856 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.531 6.686 arnoldi_extremal 4 6.8 0.000 0.000 5.197 5.217 arnoldi_normal_ev 4 7.8 0.001 0.005 5.197 5.217 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.759 4.964 build_subspace 16 8.4 0.014 0.020 4.886 4.892 calculate_norms 1584 9.8 4.374 4.802 4.374 4.802 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.489 3.828 ls_scf_post 1 4.0 0.000 0.001 3.705 3.712 dbcsr_matrix_vector_mult_local 304 10.0 3.049 3.635 3.051 3.638 mp_allgather_i34 111 8.7 0.872 3.536 0.872 3.536 ls_scf_store_result 1 5.0 0.000 0.000 3.436 3.529 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.855 2.967 dbcsr_data_new 4116 9.9 2.101 2.454 2.101 2.454 dbcsr_sort_data 325 11.1 1.885 2.185 1.885 2.185 make_images_sizes 222 9.7 0.000 0.000 1.100 2.183 mp_alltoall_i44 222 10.7 1.100 2.183 1.100 2.183 make_images_pack 222 9.7 1.624 1.888 1.627 1.891 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.884 1.886 dbcsr_finalize 304 7.8 0.026 0.032 1.610 1.869 rebuild_ks_matrix 3 7.3 0.000 0.000 1.866 1.868 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.005 1.866 1.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.744000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2224.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 3.346186E+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 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.044 97.329 97.330 qs_energies 1 2.0 0.000 0.000 96.696 96.700 ls_scf 1 3.0 0.000 0.000 95.027 95.032 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.585 78.865 ls_scf_main 1 4.0 0.000 0.000 59.095 59.096 multiply_cannon 111 7.7 0.042 0.081 51.724 56.322 density_matrix_trs4 2 5.0 0.002 0.003 52.928 53.036 multiply_cannon_loop 111 8.7 0.153 0.167 46.602 49.960 ls_scf_init_scf 1 4.0 0.000 0.001 32.664 32.666 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.429 31.512 mp_waitall_1 6369 11.0 22.617 29.944 22.617 29.944 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.954 28.966 multiply_cannon_multrec 1332 9.7 14.270 17.195 22.201 25.135 make_m2s 222 7.7 0.008 0.009 21.178 22.717 make_images 222 8.7 3.147 3.600 21.127 22.668 multiply_cannon_metrocomm3 1332 9.7 0.004 0.004 9.149 16.603 make_images_data 222 9.7 0.004 0.005 11.861 13.404 hybrid_alltoall_any 227 10.6 0.800 3.745 11.071 13.140 dbcsr_mm_accdrv_process 3641 10.4 0.302 0.478 7.558 9.105 dbcsr_mm_accdrv_process_sort 3641 11.4 7.119 8.611 7.119 8.611 mp_sum_l 887 5.1 4.089 7.219 4.089 7.219 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.095 6.210 mp_irecv_dv 3229 10.9 2.071 6.149 2.071 6.149 multiply_cannon_sync_h2d 1332 9.7 5.432 6.065 5.432 6.065 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.127 5.694 arnoldi_extremal 4 6.8 0.000 0.000 5.324 5.336 arnoldi_normal_ev 4 7.8 0.001 0.006 5.323 5.336 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.441 5.154 build_subspace 16 8.4 0.014 0.021 4.976 4.982 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.555 4.735 mp_allgather_i34 111 8.7 2.233 4.723 2.233 4.723 calculate_norms 2376 9.8 4.181 4.531 4.181 4.531 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.649 3.954 dbcsr_matrix_vector_mult_local 304 10.0 3.225 3.745 3.227 3.747 dbcsr_sort_data 658 11.4 3.017 3.469 3.017 3.469 dbcsr_special_finalize 555 9.7 0.006 0.007 2.754 3.278 ls_scf_post 1 4.0 0.000 0.000 3.268 3.272 dbcsr_merge_single_wm 555 10.7 0.533 0.668 2.746 3.270 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.042 3.110 ls_scf_store_result 1 5.0 0.000 0.000 2.981 3.072 dbcsr_data_release 10477 10.7 1.617 2.402 1.617 2.402 dbcsr_finalize 304 7.8 0.049 0.061 1.814 1.974 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.330000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2731.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 4.751512E+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 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.053 89.876 89.877 qs_energies 1 2.0 0.000 0.000 89.062 89.063 ls_scf 1 3.0 0.000 0.000 87.103 87.105 dbcsr_multiply_generic 111 6.7 0.017 0.019 68.431 68.615 ls_scf_main 1 4.0 0.000 0.000 54.942 54.943 multiply_cannon 111 7.7 0.100 0.174 51.084 54.534 multiply_cannon_loop 111 8.7 0.088 0.094 48.591 50.038 density_matrix_trs4 2 5.0 0.002 0.003 48.011 48.078 ls_scf_init_scf 1 4.0 0.000 0.001 28.791 28.792 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.539 27.570 mp_waitall_1 5436 11.0 22.179 26.630 22.179 26.630 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.475 25.488 multiply_cannon_multrec 444 9.7 13.731 16.452 20.806 22.331 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.018 13.924 make_m2s 222 7.7 0.005 0.005 12.783 13.600 make_images 222 8.7 2.044 2.505 12.715 13.530 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.458 12.130 make_images_data 222 9.7 0.003 0.004 7.518 8.890 hybrid_alltoall_any 227 10.6 0.805 3.831 7.450 8.780 multiply_cannon_sync_h2d 444 9.7 6.819 8.241 6.819 8.241 dbcsr_mm_accdrv_process 3003 10.4 0.327 0.398 6.772 7.893 dbcsr_mm_accdrv_process_sort 3003 11.4 6.411 7.495 6.411 7.495 arnoldi_extremal 4 6.8 0.000 0.000 6.043 6.059 arnoldi_normal_ev 4 7.8 0.002 0.005 6.043 6.059 build_subspace 16 8.4 0.015 0.020 5.647 5.659 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.374 4.553 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.270 4.445 dbcsr_matrix_vector_mult_local 304 10.0 3.713 4.186 3.715 4.188 mp_sum_l 887 5.1 2.568 3.960 2.568 3.960 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.505 3.829 mp_irecv_dv 1241 11.2 1.493 3.802 1.493 3.802 calculate_norms 792 9.8 3.645 3.772 3.645 3.772 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.543 3.599 ls_scf_post 1 4.0 0.000 0.000 3.370 3.371 mp_allgather_i34 111 8.7 1.067 3.231 1.067 3.231 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.782 3.191 ls_scf_store_result 1 5.0 0.000 0.000 3.153 3.183 make_images_sizes 222 9.7 0.000 0.000 0.866 2.850 mp_alltoall_i44 222 10.7 0.866 2.850 0.866 2.850 dbcsr_finalize 304 7.8 0.062 0.077 2.201 2.290 dbcsr_data_new 4608 9.7 1.776 2.156 1.776 2.156 dbcsr_merge_all 275 8.9 0.482 0.526 2.059 2.125 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.047 2.048 rebuild_ks_matrix 3 7.3 0.000 0.000 2.013 2.014 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 2.013 2.014 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.943 1.943 dbcsr_add_d 103 6.2 0.000 0.000 1.744 1.825 dbcsr_add_anytype 103 7.2 0.833 0.872 1.744 1.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=89.877000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3782.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_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 8.888820E+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 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.073 0.109 105.817 105.819 qs_energies 1 2.0 0.000 0.000 104.430 104.433 ls_scf 1 3.0 0.000 0.000 101.398 101.400 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.220 74.386 ls_scf_main 1 4.0 0.000 0.000 63.697 63.698 density_matrix_trs4 2 5.0 0.002 0.003 54.522 54.584 multiply_cannon 111 7.7 0.175 0.237 48.208 50.462 multiply_cannon_loop 111 8.7 0.099 0.100 45.235 45.456 ls_scf_init_scf 1 4.0 0.001 0.001 33.890 33.891 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.329 32.345 matrix_sqrt_Newton_Schulz 2 6.5 0.017 0.028 29.555 29.564 mp_waitall_1 4527 11.1 21.357 24.651 21.357 24.651 make_m2s 222 7.7 0.006 0.006 22.413 23.467 make_images 222 8.7 3.579 3.891 22.303 23.355 multiply_cannon_multrec 444 9.7 17.833 18.548 22.501 23.263 hybrid_alltoall_any 227 10.6 1.658 3.615 12.589 15.523 make_images_data 222 9.7 0.004 0.004 12.788 14.922 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 9.958 10.398 multiply_cannon_sync_h2d 444 9.7 8.784 8.843 8.784 8.843 arnoldi_extremal 4 6.8 0.000 0.000 7.768 7.792 arnoldi_normal_ev 4 7.8 0.017 0.035 7.768 7.792 build_subspace 16 8.4 0.026 0.035 7.181 7.192 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.606 5.796 dbcsr_matrix_vector_mult_local 304 10.0 5.091 5.389 5.093 5.392 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.264 5.360 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.873 5.115 dbcsr_mm_accdrv_process 1814 10.4 0.261 0.406 4.485 4.615 dbcsr_mm_accdrv_process_sort 1814 11.4 4.125 4.254 4.125 4.254 ls_scf_post 1 4.0 0.000 0.000 3.810 3.812 make_images_sizes 222 9.7 0.000 0.000 1.471 3.723 mp_alltoall_i44 222 10.7 1.471 3.723 1.471 3.723 ls_scf_store_result 1 5.0 0.000 0.000 3.496 3.536 mp_allgather_i34 111 8.7 1.073 3.423 1.073 3.423 calculate_norms 792 9.8 3.234 3.276 3.234 3.276 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.187 qs_energies_init_hamiltonians 1 3.0 0.003 0.008 3.002 3.002 dbcsr_merge_all 275 8.9 0.884 0.920 2.866 2.965 dbcsr_complete_redistribute 5 7.6 1.428 1.486 2.806 2.931 matrix_ls_to_qs 2 6.0 0.000 0.000 2.443 2.565 dbcsr_sort_data 325 11.1 2.441 2.518 2.441 2.518 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.503 2.505 rebuild_ks_matrix 3 7.3 0.000 0.000 2.437 2.439 qs_ks_build_kohn_sham_matrix 3 8.3 0.009 0.011 2.437 2.439 dbcsr_new_transposed 4 7.5 0.241 0.252 2.376 2.398 dbcsr_data_new 6591 9.6 1.808 2.326 1.808 2.326 dbcsr_frobenius_norm 74 6.6 2.057 2.139 2.192 2.223 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.209 dbcsr_add_anytype 103 7.2 0.859 0.893 2.126 2.209 dbcsr_data_release 12724 10.6 1.972 2.176 1.972 2.176 mp_alltoall_d11v 48 9.2 2.124 2.161 2.124 2.161 dbcsr_redistribute 4 8.5 1.381 1.458 2.108 2.121 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.819000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7037.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7123f6cb9512cd8f56af81252de383ca40d906e7_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.924096E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4805441. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.180 265.918 265.922 qs_mol_dyn_low 1 2.0 0.004 0.042 264.619 264.657 qs_forces 5 3.8 0.033 0.100 264.438 264.443 qs_energies 5 4.8 0.003 0.022 261.168 261.220 scf_env_do_scf 5 5.8 0.001 0.026 246.077 246.080 scf_env_do_scf_inner_loop 105 6.6 0.004 0.028 214.606 214.621 qs_scf_new_mos 105 7.6 0.000 0.001 168.533 168.664 qs_scf_loop_do_ot 105 8.6 0.001 0.001 168.533 168.663 ot_scf_mini 105 9.6 0.003 0.011 158.476 158.645 dbcsr_multiply_generic 1445 12.2 0.138 0.148 136.382 136.863 multiply_cannon 1445 13.2 0.277 0.287 115.690 117.807 multiply_cannon_loop 1445 14.2 2.846 2.998 113.524 115.270 velocity_verlet 4 3.0 0.002 0.043 114.903 114.906 qs_ot_get_p 112 10.4 0.001 0.002 65.735 66.028 ot_mini 105 10.6 0.001 0.008 62.326 62.451 qs_ot_p2m_diag 40 11.0 0.020 0.031 53.204 53.269 cp_dbcsr_syevd 40 12.0 0.002 0.004 49.745 49.748 mp_waitall_1 488190 16.1 38.467 46.203 38.467 46.203 multiply_cannon_multrec 69360 15.2 29.590 34.618 39.671 44.815 cp_fm_syevd 40 13.0 0.000 0.003 43.182 43.320 qs_ot_get_derivative 55 11.6 0.001 0.002 40.372 40.532 cp_fm_redistribute_end 40 14.0 18.963 37.834 18.970 37.838 cp_fm_syevd_base 40 14.0 18.853 37.726 18.853 37.726 multiply_cannon_metrocomm3 69360 15.2 0.200 0.210 26.899 35.540 multiply_cannon_sync_h2d 69360 15.2 28.931 33.029 28.931 33.029 rebuild_ks_matrix 110 8.4 0.000 0.000 31.492 31.656 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.048 31.492 31.655 init_scf_loop 7 6.6 0.000 0.011 31.428 31.431 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.963 29.113 prepare_preconditioner 7 7.6 0.000 0.000 25.777 25.813 make_preconditioner 7 8.6 0.001 0.024 25.777 25.813 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.167 23.487 apply_single 62 13.6 0.000 0.000 23.166 23.487 qs_rho_update_rho_low 110 7.6 0.001 0.051 21.279 21.623 calculate_rho_elec 110 8.6 0.030 0.032 21.278 21.623 ot_new_cg_direction 55 11.6 0.001 0.004 21.170 21.171 make_full_inverse_cholesky 7 9.6 0.000 0.001 17.722 17.788 density_rs2pw 110 9.6 0.005 0.006 15.300 15.753 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.191 15.330 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.533 14.635 mp_sum_l 4764 12.2 12.810 13.631 12.810 13.631 pw_transfer 1645 12.4 0.082 0.104 12.237 12.530 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 12.095 12.391 transfer_rs2pw 445 10.6 0.007 0.008 11.853 12.331 cp_fm_cholesky_invert 7 10.6 12.303 12.318 12.303 12.318 init_scf_run 5 5.8 0.000 0.001 12.205 12.206 scf_env_initial_rho_setup 5 6.8 0.002 0.022 12.205 12.206 calculate_dm_sparse 110 9.5 0.000 0.001 11.769 11.955 qs_vxc_create 110 10.4 0.002 0.014 10.787 10.848 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.779 10.845 fft_wrap_pw1pw2_240 915 15.0 0.865 0.955 10.563 10.840 dbcsr_mm_accdrv_process 154766 15.8 6.235 6.417 9.948 10.717 check_diag 80 13.5 8.685 8.936 10.556 10.697 sum_up_and_integrate 60 10.3 0.001 0.014 10.631 10.652 integrate_v_rspace 60 11.3 0.002 0.038 10.613 10.635 fft3d_pb 915 16.0 2.413 2.772 8.674 9.076 multiply_cannon_metrocomm1 69360 15.2 0.093 0.099 5.097 8.161 make_m2s 2890 13.2 0.079 0.086 7.477 8.112 make_images 2890 14.2 0.243 0.263 7.371 8.007 make_full_single_inverse 7 9.6 0.001 0.005 7.743 7.780 xc_rho_set_and_dset_create 110 12.4 0.076 0.116 7.371 7.645 acc_transpose_blocks 69360 15.2 0.359 0.377 6.975 7.371 xc_vxc_pw_create 60 11.3 0.039 0.072 7.239 7.300 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.004 7.013 7.029 calculate_first_density_matrix 1 7.0 0.000 0.004 6.821 6.841 potential_pw2rs 60 12.3 0.003 0.003 6.740 6.778 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.450 6.514 xc_pw_derive 510 13.4 0.006 0.007 6.438 6.507 transfer_rs2pw_30 110 11.6 1.268 1.327 5.804 6.276 mp_alltoall_z22v 2340 17.7 5.656 6.054 5.656 6.054 mp_sendrecv_dv 168740 12.6 5.878 6.034 5.878 6.034 transfer_pw2rs 245 13.2 0.003 0.004 5.591 5.628 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=265.922000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 7123f6cb9512cd8f56af81252de383ca40d906e7 Summary: empty Status: OK