=== 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: 6e16aa4bca3a4ca316ad3234329f85f230bc804e ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (26.10.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/01 job id: 43151415 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/02 job id: 43151416 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/03 job id: 43151418 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/04 job id: 43151420 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/05 job id: 43151421 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/06 job id: 43151423 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/07 job id: 43151424 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/08 job id: 43151426 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/09 job id: 43151427 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/10 job id: 43151429 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/11 job id: 43151430 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/12 job id: 43151432 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/13 job id: 43151433 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/14 job id: 43151435 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/15 job id: 43151437 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/16 job id: 43151439 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/17 job id: 43151440 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/18 job id: 43151442 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/19 job id: 43151443 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/20 job id: 43151445 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/21 job id: 43151447 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/22 job id: 43151449 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/23 job id: 43151451 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/24 job id: 43151453 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/25 job id: 43151454 --- 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/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/26 job id: 43151456 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.034 133.312 133.313 farming_run 1 2.0 132.703 132.705 133.284 133.287 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.443631E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.024 115.553 115.553 qs_energies 1 2.0 0.000 0.000 115.283 115.285 mp2_main 1 3.0 0.000 0.000 113.352 113.354 mp2_gpw_main 1 4.0 0.019 0.026 112.502 112.504 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.658 94.130 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.489 55.960 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.171 41.808 47.248 get_2c_integrals 1 6.0 0.000 0.001 37.510 37.997 integrate_v_rspace 273 8.0 0.438 0.449 25.191 30.339 pw_transfer 6555 10.6 0.373 0.392 27.451 28.018 fft_wrap_pw1pw2 5465 11.4 0.043 0.045 26.108 26.704 grid_integrate_task_list 273 9.0 20.997 26.635 20.997 26.635 fft_wrap_pw1pw2_100 2178 12.4 1.210 1.411 23.669 24.274 compute_2c_integrals 1 7.0 0.003 0.003 19.659 19.660 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.948 19.385 mp2_eri_2c_integrate_gpw 1 9.0 2.365 2.432 18.945 19.381 rpa_ri_compute_en 1 5.0 0.000 0.000 18.737 19.029 cp_fm_cholesky_decompose 12 8.2 17.833 18.277 17.833 18.277 cholesky_decomp 1 7.0 0.000 0.000 16.704 17.190 fft3d_s 5443 13.4 16.210 16.674 16.231 16.694 ao_to_mo_and_store_B_mult_1 272 7.0 10.850 15.575 10.850 15.575 calculate_wavefunction 272 8.0 5.399 5.558 12.535 13.120 rpa_num_int 1 6.0 0.000 0.001 10.564 10.573 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.510 10.522 calc_mat_Q 8 8.0 0.000 0.000 9.326 9.446 contract_S_to_Q 8 9.0 0.000 0.000 8.747 8.865 calc_potential_gpw 544 9.5 0.005 0.006 8.264 8.653 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.256 8.556 parallel_gemm_fm 14 9.1 0.000 0.000 8.331 8.424 parallel_gemm_fm_cosma 14 10.1 8.331 8.424 8.331 8.424 potential_pw2rs 545 10.0 0.107 0.109 7.725 8.380 collocate_single_gaussian 272 10.0 0.040 0.043 7.508 7.738 create_integ_mat 1 6.0 0.014 0.026 7.607 7.616 array2fm 1 7.0 0.000 0.000 6.572 7.027 pw_scatter_s 2720 13.7 4.427 4.639 4.427 4.639 pw_gather_s 2722 13.2 3.889 4.219 3.889 4.219 array2fm_buffer_send 1 8.0 2.932 3.239 2.932 3.239 pw_poisson_solve 545 10.5 1.122 1.164 2.173 2.349 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.501318, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2716.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.039 395.593 395.595 farming_run 1 2.0 394.686 394.696 395.553 395.556 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.222177E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 17016161. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.046 209.682 209.682 qs_energies 1 2.0 0.001 0.005 209.454 209.462 scf_env_do_scf 1 3.0 0.000 0.000 107.222 107.223 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.345 106.353 rebuild_ks_matrix 4 6.0 0.000 0.000 106.344 106.352 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 106.344 106.352 hfx_ks_matrix 4 8.0 0.001 0.001 105.974 105.977 integrate_four_center 4 9.0 0.143 0.452 105.973 105.976 mp2_main 1 3.0 0.000 0.003 101.947 101.955 mp2_gpw_main 1 4.0 0.034 0.054 101.099 101.107 integrate_four_center_main 4 10.0 0.134 0.555 96.966 100.172 integrate_four_center_bin 264 11.0 96.832 99.737 96.832 99.737 init_scf_loop 1 4.0 0.000 0.000 93.130 93.130 mp2_ri_gpw_compute_in 1 5.0 0.065 0.072 74.818 75.844 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.426 55.449 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 42.226 47.244 integrate_v_rspace 95 8.0 0.398 0.569 28.590 33.370 pw_transfer 2240 10.6 0.144 0.164 29.881 30.253 fft_wrap_pw1pw2 1868 11.4 0.017 0.019 28.897 29.243 grid_integrate_task_list 95 9.0 23.895 28.885 23.895 28.885 ao_to_mo_and_store_B_mult_1 91 7.0 10.512 28.445 10.512 28.445 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.133 27.827 fft_wrap_pw1pw2_100 730 12.4 1.275 1.482 26.649 27.081 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.886 24.460 24.472 get_2c_integrals 1 6.0 0.001 0.002 20.306 20.327 compute_2c_integrals 1 7.0 0.003 0.004 19.288 19.294 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.851 19.169 mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.826 18.850 19.168 fft3d_s 1823 13.4 18.423 18.916 18.436 18.929 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.091 14.091 calculate_wavefunction 91 8.0 2.027 2.068 9.745 9.974 potential_pw2rs 186 10.0 0.034 0.037 8.633 9.299 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.577 8.715 9.210 local_gemm 172 8.0 8.158 8.644 8.158 8.644 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.236 8.638 collocate_single_gaussian 91 10.0 0.017 0.021 7.881 8.156 calc_potential_gpw 182 9.5 0.002 0.003 7.892 8.093 mp2_ri_gpw_compute_en_comm 22 7.0 0.505 0.533 7.518 7.924 mp_sync 38 10.4 3.651 6.892 3.651 6.892 mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.417 6.343 6.417 mp_sendrecv_dm3 2068 8.0 5.540 5.955 5.540 5.955 pw_gather_s 912 13.2 4.906 5.412 4.906 5.412 pw_scatter_s 910 13.7 3.932 4.271 3.932 4.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.104191, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.772416E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 MP_ISendRecv 45220 5520. MP_Wait 60486 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 50.569 50.570 qs_mol_dyn_low 1 2.0 0.003 0.004 50.326 50.334 qs_forces 11 3.9 0.002 0.002 50.248 50.252 qs_energies 11 4.9 0.002 0.002 48.782 48.795 scf_env_do_scf 11 5.9 0.000 0.001 42.740 42.740 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 40.621 40.621 dbcsr_multiply_generic 2286 12.5 0.095 0.098 32.272 32.813 qs_scf_new_mos 108 7.5 0.000 0.001 30.576 30.865 qs_scf_loop_do_ot 108 8.5 0.000 0.001 30.575 30.864 ot_scf_mini 108 9.5 0.002 0.002 28.995 29.183 multiply_cannon 2286 13.5 0.179 0.186 25.370 27.195 multiply_cannon_loop 2286 14.5 1.445 1.509 24.624 26.453 velocity_verlet 10 3.0 0.001 0.004 24.192 24.193 ot_mini 108 10.5 0.001 0.001 18.512 18.782 qs_ot_get_derivative 108 11.5 0.001 0.001 15.633 15.831 mp_waitall_1 267858 16.1 7.986 14.349 7.986 14.349 multiply_cannon_metrocomm3 54864 15.5 0.069 0.072 5.432 12.986 multiply_cannon_multrec 54864 15.5 4.391 6.797 7.785 11.386 rebuild_ks_matrix 119 8.3 0.000 0.000 7.952 8.089 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.952 8.088 multiply_cannon_sync_h2d 54864 15.5 6.076 7.767 6.076 7.767 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.027 7.155 mp_sum_l 7207 12.9 4.788 6.552 4.788 6.552 qs_ot_get_p 119 10.4 0.001 0.001 6.043 6.334 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.582 5.723 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.956 5.405 init_scf_run 11 5.9 0.000 0.001 4.794 4.795 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.794 4.794 sum_up_and_integrate 119 10.3 0.012 0.014 4.588 4.596 dbcsr_mm_accdrv_process 76910 16.1 1.067 1.665 3.317 4.594 integrate_v_rspace 119 11.3 0.002 0.002 4.577 4.585 qs_rho_update_rho_low 119 7.7 0.000 0.000 4.079 4.147 calculate_rho_elec 119 8.7 0.011 0.016 4.079 4.146 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.402 3.463 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.884 3.070 apply_single 119 13.6 0.000 0.000 2.884 3.070 calculate_dm_sparse 119 9.5 0.000 0.000 2.921 3.059 multiply_cannon_metrocomm1 54864 15.5 0.053 0.057 1.510 3.050 rs_pw_transfer 974 11.9 0.011 0.012 2.920 3.036 jit_kernel_multiply 13 15.8 2.193 2.846 2.193 2.846 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.650 2.651 calculate_first_density_matrix 1 7.0 0.000 0.000 2.640 2.642 ot_diis_step 108 11.5 0.006 0.006 2.634 2.635 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.416 2.417 density_rs2pw 119 9.7 0.004 0.004 2.291 2.397 cp_fm_redistribute_end 50 14.0 2.190 2.390 2.194 2.392 cp_fm_diag_elpa_base 50 14.0 0.196 2.352 0.197 2.361 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.229 2.312 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.269 2.271 grid_integrate_task_list 119 12.3 2.009 2.117 2.009 2.117 init_scf_loop 11 6.9 0.000 0.000 2.092 2.092 wfi_extrapolate 11 7.9 0.001 0.001 2.088 2.088 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.009 2.058 acc_transpose_blocks 54864 15.5 0.211 0.224 1.655 2.055 potential_pw2rs 119 12.3 0.004 0.004 1.977 1.990 mp_sum_d 4125 12.0 1.224 1.852 1.224 1.852 make_m2s 4572 13.5 0.054 0.055 1.798 1.842 pw_transfer 1439 11.6 0.051 0.056 1.760 1.834 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.686 1.761 make_images 4572 14.5 0.133 0.139 1.715 1.759 fft3d_ps 1201 14.6 0.357 0.458 1.465 1.532 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.502 1.515 mp_alltoall_d11v 2130 13.8 1.240 1.392 1.240 1.392 mp_waitany 12084 13.8 1.235 1.370 1.235 1.370 fft_wrap_pw1pw2_140 487 13.2 0.079 0.092 1.289 1.366 grid_collocate_task_list 119 9.7 1.284 1.355 1.284 1.355 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.641 1.040 prepare_preconditioner 11 7.9 0.000 0.000 1.009 1.037 make_preconditioner 11 8.9 0.000 0.000 1.009 1.037 acc_transpose_blocks_kernels 54864 16.5 0.231 0.349 0.754 1.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.570000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.858176E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 889892. MP_ISendRecv 33558 37093. MP_Wait 40318 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.033 38.971 38.972 qs_mol_dyn_low 1 2.0 0.003 0.003 38.684 38.691 qs_forces 11 3.9 0.002 0.002 38.607 38.609 qs_energies 11 4.9 0.004 0.020 36.902 36.906 scf_env_do_scf 11 5.9 0.001 0.001 31.697 31.698 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.110 29.110 dbcsr_multiply_generic 2286 12.5 0.101 0.105 21.560 21.931 qs_scf_new_mos 108 7.5 0.001 0.001 20.084 20.336 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.084 20.335 ot_scf_mini 108 9.5 0.002 0.004 19.183 19.359 velocity_verlet 10 3.0 0.007 0.026 18.636 18.637 multiply_cannon 2286 13.5 0.207 0.217 16.388 18.030 multiply_cannon_loop 2286 14.5 0.891 0.966 15.211 16.743 ot_mini 108 10.5 0.001 0.001 11.976 12.210 mp_waitall_1 217478 16.2 6.173 11.423 6.173 11.423 qs_ot_get_derivative 108 11.5 0.001 0.001 9.488 9.667 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.213 9.466 multiply_cannon_multrec 27432 15.5 1.959 4.465 5.903 8.831 rebuild_ks_matrix 119 8.3 0.000 0.000 7.190 7.323 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.189 7.323 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.339 6.461 dbcsr_mm_accdrv_process 47894 16.0 3.106 5.243 3.877 5.758 qs_ot_get_p 119 10.4 0.001 0.001 4.277 4.513 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.662 4.508 sum_up_and_integrate 119 10.3 0.024 0.027 4.235 4.241 integrate_v_rspace 119 11.3 0.002 0.002 4.210 4.220 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.065 4.133 apply_single 119 13.6 0.000 0.000 3.064 4.133 mp_sum_l 7207 12.9 2.135 4.073 2.135 4.073 init_scf_run 11 5.9 0.000 0.001 3.933 3.934 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.933 3.933 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.630 3.669 calculate_rho_elec 119 8.7 0.021 0.024 3.629 3.668 make_m2s 4572 13.5 0.052 0.054 2.590 2.837 multiply_cannon_sync_h2d 27432 15.5 2.181 2.816 2.181 2.816 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.773 2.793 make_images 4572 14.5 0.200 0.236 2.501 2.745 rs_pw_transfer 974 11.9 0.010 0.011 2.658 2.745 init_scf_loop 11 6.9 0.000 0.002 2.561 2.561 ot_diis_step 108 11.5 0.011 0.011 2.432 2.433 calculate_first_density_matrix 1 7.0 0.000 0.002 2.374 2.377 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.334 2.335 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.196 2.289 calculate_dm_sparse 119 9.5 0.000 0.000 2.051 2.127 density_rs2pw 119 9.7 0.004 0.004 1.996 2.096 potential_pw2rs 119 12.3 0.006 0.006 1.984 1.996 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.972 1.972 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.957 1.959 cp_fm_redistribute_end 50 14.0 1.619 1.942 1.623 1.944 grid_integrate_task_list 119 12.3 1.836 1.933 1.836 1.933 cp_fm_diag_elpa_base 50 14.0 0.312 1.886 0.319 1.918 pw_transfer 1439 11.6 0.063 0.066 1.776 1.808 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.726 1.767 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.687 1.720 jit_kernel_multiply 8 16.0 0.719 1.690 0.719 1.690 prepare_preconditioner 11 7.9 0.000 0.000 1.656 1.685 make_preconditioner 11 8.9 0.000 0.000 1.656 1.685 make_images_data 4572 15.5 0.044 0.051 1.158 1.613 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.554 1.610 wfi_extrapolate 11 7.9 0.001 0.001 1.506 1.506 acc_transpose_blocks 27432 15.5 0.107 0.113 1.180 1.481 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.009 1.455 fft3d_ps 1201 14.6 0.496 0.554 1.395 1.422 mp_alltoall_d11v 2130 13.8 1.245 1.376 1.245 1.376 mp_allgather_i34 2286 14.5 0.620 1.362 0.620 1.362 grid_collocate_task_list 119 9.7 1.239 1.313 1.239 1.313 fft_wrap_pw1pw2_140 487 13.2 0.076 0.082 1.267 1.303 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.272 1.282 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.200 1.245 mp_sum_d 4125 12.0 0.601 1.044 0.601 1.044 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.958 0.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.909 0.921 make_images_sizes 4572 15.5 0.005 0.005 0.620 0.871 mp_alltoall_i44 4572 16.5 0.616 0.866 0.616 0.866 acc_transpose_blocks_kernels 27432 16.5 0.180 0.269 0.652 0.862 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.608 0.767 0.807 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.972000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.909091, yerr=1.443137 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 523.583488E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.039 32.760 32.762 qs_mol_dyn_low 1 2.0 0.003 0.005 32.457 32.466 qs_forces 11 3.9 0.002 0.002 32.397 32.398 qs_energies 11 4.9 0.005 0.022 30.801 30.805 scf_env_do_scf 11 5.9 0.001 0.002 25.936 25.937 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.239 23.239 dbcsr_multiply_generic 2286 12.5 0.097 0.099 16.648 16.776 velocity_verlet 10 3.0 0.001 0.002 15.577 15.579 qs_scf_new_mos 108 7.5 0.001 0.001 15.159 15.183 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.158 15.183 ot_scf_mini 108 9.5 0.002 0.003 14.422 14.436 multiply_cannon 2286 13.5 0.195 0.200 13.196 13.914 multiply_cannon_loop 2286 14.5 0.632 0.660 12.347 13.073 ot_mini 108 10.5 0.001 0.001 8.965 8.984 qs_ot_get_derivative 108 11.5 0.001 0.001 7.423 7.436 multiply_cannon_multrec 18288 15.5 1.955 2.885 6.835 7.078 rebuild_ks_matrix 119 8.3 0.000 0.000 6.424 6.447 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.424 6.447 dbcsr_mm_accdrv_process 38222 16.0 4.188 5.528 4.796 5.803 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.691 5.712 mp_waitall_1 169478 16.3 3.074 4.367 3.074 4.367 sum_up_and_integrate 119 10.3 0.031 0.032 4.045 4.051 integrate_v_rspace 119 11.3 0.002 0.003 4.014 4.024 init_scf_run 11 5.9 0.000 0.001 3.595 3.595 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.594 3.594 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.821 3.424 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.304 3.316 calculate_rho_elec 119 8.7 0.030 0.031 3.303 3.316 qs_ot_get_p 119 10.4 0.001 0.001 3.256 3.280 init_scf_loop 11 6.9 0.002 0.010 2.671 2.672 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.451 2.626 rs_pw_transfer 974 11.9 0.009 0.010 2.445 2.550 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.043 2.374 apply_single 119 13.6 0.000 0.000 2.043 2.374 calculate_first_density_matrix 1 7.0 0.001 0.003 2.326 2.327 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.129 2.134 make_m2s 4572 13.5 0.045 0.046 1.868 2.045 density_rs2pw 119 9.7 0.004 0.005 1.903 2.012 make_images 4572 14.5 0.191 0.202 1.782 1.958 grid_integrate_task_list 119 12.3 1.800 1.909 1.800 1.909 calculate_dm_sparse 119 9.5 0.000 0.000 1.878 1.890 prepare_preconditioner 11 7.9 0.000 0.000 1.856 1.859 make_preconditioner 11 8.9 0.000 0.002 1.856 1.859 cp_dbcsr_syevd 50 12.0 0.003 0.006 1.857 1.857 potential_pw2rs 119 12.3 0.007 0.008 1.826 1.833 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.710 1.791 pw_transfer 1439 11.6 0.063 0.065 1.721 1.731 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.724 1.726 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.631 1.641 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.622 1.627 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.598 1.599 cp_fm_redistribute_end 50 14.0 1.180 1.570 1.181 1.571 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.560 1.565 jit_kernel_multiply 8 16.2 0.556 1.555 0.556 1.555 multiply_cannon_sync_h2d 18288 15.5 1.396 1.549 1.396 1.549 cp_fm_diag_elpa_base 50 14.0 0.372 1.509 0.387 1.548 mp_sum_l 7207 12.9 1.195 1.529 1.195 1.529 ot_diis_step 108 11.5 0.011 0.011 1.516 1.516 fft3d_ps 1201 14.6 0.503 0.521 1.317 1.328 acc_transpose_blocks 18288 15.5 0.074 0.075 1.282 1.310 grid_collocate_task_list 119 9.7 1.205 1.289 1.205 1.289 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.239 1.247 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.229 1.239 wfi_extrapolate 11 7.9 0.001 0.001 1.202 1.203 qs_energies_init_hamiltonians 11 5.9 0.004 0.024 0.990 0.992 make_images_data 4572 15.5 0.045 0.049 0.809 0.990 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.905 0.927 hybrid_alltoall_any 4725 16.4 0.054 0.111 0.698 0.893 acc_transpose_blocks_kernels 18288 16.5 0.208 0.217 0.845 0.868 mp_alltoall_d11v 2130 13.8 0.731 0.866 0.731 0.866 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.815 cp_fm_cholesky_invert 11 10.9 0.800 0.804 0.800 0.804 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.664 0.737 mp_alltoall_z22v 1201 16.6 0.636 0.697 0.636 0.697 mp_allgather_i34 2286 14.5 0.310 0.671 0.310 0.671 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.762000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=3.162278 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 557.760512E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 35.600 35.601 qs_mol_dyn_low 1 2.0 0.003 0.003 35.364 35.377 qs_forces 11 3.9 0.002 0.002 35.299 35.300 qs_energies 11 4.9 0.001 0.001 33.575 33.582 scf_env_do_scf 11 5.9 0.000 0.001 28.546 28.548 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.979 24.979 dbcsr_multiply_generic 2286 12.5 0.103 0.106 18.447 18.599 velocity_verlet 10 3.0 0.002 0.002 18.061 18.063 qs_scf_new_mos 108 7.5 0.001 0.001 16.749 16.815 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.749 16.814 ot_scf_mini 108 9.5 0.002 0.003 15.800 15.856 multiply_cannon 2286 13.5 0.224 0.270 14.552 14.902 multiply_cannon_loop 2286 14.5 0.933 0.968 13.538 13.948 ot_mini 108 10.5 0.001 0.001 9.683 9.753 multiply_cannon_multrec 27432 15.5 2.337 2.989 8.593 8.946 qs_ot_get_derivative 108 11.5 0.001 0.001 7.826 7.881 dbcsr_mm_accdrv_process 47916 15.9 5.307 6.933 6.164 7.320 rebuild_ks_matrix 119 8.3 0.000 0.000 6.532 6.597 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.532 6.597 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.808 5.865 sum_up_and_integrate 119 10.3 0.036 0.039 3.796 3.804 integrate_v_rspace 119 11.3 0.002 0.004 3.760 3.769 init_scf_run 11 5.9 0.000 0.001 3.649 3.649 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.649 3.649 qs_ot_get_p 119 10.4 0.001 0.001 3.478 3.563 init_scf_loop 11 6.9 0.000 0.000 3.544 3.544 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.324 3.356 calculate_rho_elec 119 8.7 0.040 0.046 3.324 3.355 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.790 3.263 mp_waitall_1 145218 16.4 2.346 3.007 2.346 3.007 prepare_preconditioner 11 7.9 0.000 0.000 2.679 2.689 make_preconditioner 11 8.9 0.000 0.000 2.679 2.689 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.283 2.615 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.130 2.609 apply_single 119 13.6 0.000 0.000 2.130 2.609 make_m2s 4572 13.5 0.054 0.056 2.339 2.479 make_images 4572 14.5 0.272 0.332 2.231 2.368 rs_pw_transfer 974 11.9 0.009 0.009 2.133 2.243 calculate_first_density_matrix 1 7.0 0.000 0.000 2.237 2.238 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.108 2.117 calculate_dm_sparse 119 9.5 0.000 0.000 2.046 2.101 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.993 2.021 density_rs2pw 119 9.7 0.004 0.004 1.822 1.917 grid_integrate_task_list 119 12.3 1.819 1.905 1.819 1.905 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.841 1.843 ot_diis_step 108 11.5 0.012 0.012 1.814 1.815 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.785 1.785 pw_transfer 1439 11.6 0.063 0.067 1.742 1.773 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.653 1.687 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.631 1.647 potential_pw2rs 119 12.3 0.008 0.009 1.590 1.595 mp_sum_l 7207 12.9 1.131 1.583 1.131 1.583 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.508 1.509 jit_kernel_multiply 8 15.9 0.796 1.488 0.796 1.488 cp_fm_redistribute_end 50 14.0 0.990 1.478 0.992 1.479 acc_transpose_blocks 27432 15.5 0.109 0.111 1.441 1.462 cp_fm_diag_elpa_base 50 14.0 0.465 1.415 0.485 1.456 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.846 1.416 wfi_extrapolate 11 7.9 0.001 0.001 1.362 1.362 fft3d_ps 1201 14.6 0.529 0.581 1.334 1.360 fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.302 1.337 grid_collocate_task_list 119 9.7 1.220 1.330 1.220 1.330 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.222 1.232 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.127 1.148 dbcsr_complete_redistribute 329 12.2 0.123 0.145 0.857 1.137 cp_fm_upper_to_full 72 13.5 0.804 1.120 0.804 1.120 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.116 1.118 multiply_cannon_sync_h2d 27432 15.5 0.995 1.067 0.995 1.067 make_images_data 4572 15.5 0.044 0.048 0.892 1.045 hybrid_alltoall_any 4725 16.4 0.061 0.149 0.769 0.964 mp_alltoall_d11v 2130 13.8 0.797 0.899 0.797 0.899 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.607 0.881 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.871 acc_transpose_blocks_kernels 27432 16.5 0.267 0.277 0.821 0.830 cp_fm_cholesky_invert 11 10.9 0.823 0.827 0.823 0.827 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.815 0.821 mp_alltoall_i22 627 13.8 0.449 0.751 0.449 0.751 mp_alltoall_z22v 1201 16.6 0.688 0.718 0.688 0.718 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.601000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.636364, yerr=3.983437 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 609.374208E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 28.461 28.462 qs_mol_dyn_low 1 2.0 0.003 0.003 28.294 28.301 qs_forces 11 3.9 0.002 0.002 28.234 28.234 qs_energies 11 4.9 0.001 0.001 26.535 26.538 scf_env_do_scf 11 5.9 0.000 0.001 21.794 21.794 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.162 19.163 velocity_verlet 10 3.0 0.002 0.002 14.522 14.525 dbcsr_multiply_generic 2286 12.5 0.095 0.097 12.554 12.633 qs_scf_new_mos 108 7.5 0.001 0.001 11.497 11.521 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.496 11.520 ot_scf_mini 108 9.5 0.002 0.002 10.811 10.834 multiply_cannon 2286 13.5 0.229 0.239 9.861 10.350 multiply_cannon_loop 2286 14.5 0.329 0.341 8.879 9.067 ot_mini 108 10.5 0.001 0.001 6.043 6.074 multiply_cannon_multrec 9144 15.5 1.601 1.818 5.811 6.016 rebuild_ks_matrix 119 8.3 0.000 0.000 5.848 5.870 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.847 5.870 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.221 5.240 qs_ot_get_derivative 108 11.5 0.001 0.001 4.712 4.734 dbcsr_mm_accdrv_process 12550 15.8 3.069 3.790 4.109 4.183 sum_up_and_integrate 119 10.3 0.037 0.041 3.602 3.606 integrate_v_rspace 119 11.3 0.002 0.003 3.564 3.570 init_scf_run 11 5.9 0.000 0.001 3.290 3.290 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.290 3.290 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.266 3.275 calculate_rho_elec 119 8.7 0.059 0.061 3.265 3.275 qs_ot_get_p 119 10.4 0.001 0.001 2.952 2.989 init_scf_loop 11 6.9 0.000 0.000 2.602 2.603 mp_waitall_1 121218 16.5 1.990 2.536 1.990 2.536 calculate_first_density_matrix 1 7.0 0.000 0.000 2.126 2.127 make_m2s 4572 13.5 0.035 0.036 1.821 2.051 make_images 4572 14.5 0.267 0.300 1.731 1.959 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.938 1.940 grid_integrate_task_list 119 12.3 1.850 1.910 1.850 1.910 prepare_preconditioner 11 7.9 0.000 0.000 1.859 1.863 make_preconditioner 11 8.9 0.000 0.000 1.858 1.863 rs_pw_transfer 974 11.9 0.008 0.008 1.780 1.840 jit_kernel_multiply 10 15.8 1.001 1.809 1.001 1.809 calculate_dm_sparse 119 9.5 0.000 0.000 1.767 1.786 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.744 1.773 density_rs2pw 119 9.7 0.003 0.004 1.699 1.753 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.732 1.733 pw_transfer 1439 11.6 0.063 0.066 1.712 1.718 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.621 1.628 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.579 1.593 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.562 1.564 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.437 1.438 cp_fm_redistribute_end 50 14.0 0.711 1.407 0.712 1.409 potential_pw2rs 119 12.3 0.010 0.010 1.386 1.390 cp_fm_diag_elpa_base 50 14.0 0.650 1.332 0.695 1.390 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.375 1.383 grid_collocate_task_list 119 9.7 1.274 1.366 1.274 1.366 ot_diis_step 108 11.5 0.012 0.013 1.314 1.314 fft3d_ps 1201 14.6 0.535 0.549 1.289 1.297 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.285 1.293 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.212 1.224 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.222 1.223 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.178 1.198 apply_single 119 13.6 0.000 0.000 1.178 1.197 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.184 1.188 wfi_extrapolate 11 7.9 0.001 0.001 1.118 1.118 make_images_data 4572 15.5 0.039 0.042 0.833 1.094 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.782 1.086 cp_fm_cholesky_invert 11 10.9 0.973 0.978 0.973 0.978 acc_transpose_blocks 9144 15.5 0.038 0.039 0.927 0.933 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.921 mp_alltoall_d11v 2130 13.8 0.791 0.879 0.791 0.879 multiply_cannon_sync_h2d 9144 15.5 0.713 0.781 0.713 0.781 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.755 0.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.751 0.755 mp_allgather_i34 2286 14.5 0.315 0.738 0.315 0.738 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.679 0.730 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.387 0.715 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.688 0.690 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.432 0.661 mp_alltoall_z22v 1201 16.6 0.628 0.660 0.628 0.660 dbcsr_complete_redistribute 329 12.2 0.167 0.175 0.578 0.612 qs_create_task_list 11 7.9 0.008 0.014 0.558 0.583 generate_qs_task_list 11 8.9 0.189 0.211 0.550 0.582 jit_kernel_transpose 5 15.6 0.571 0.574 0.571 0.574 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.462000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=578.545455, yerr=3.652238 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 743.579648E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 41.189 41.189 qs_mol_dyn_low 1 2.0 0.003 0.003 40.943 40.951 qs_forces 11 3.9 0.002 0.002 40.876 40.877 qs_energies 11 4.9 0.001 0.001 38.910 38.913 scf_env_do_scf 11 5.9 0.001 0.001 33.014 33.014 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.100 25.101 velocity_verlet 10 3.0 0.005 0.006 23.124 23.130 dbcsr_multiply_generic 2286 12.5 0.104 0.105 17.927 18.169 qs_scf_new_mos 108 7.5 0.001 0.001 16.166 16.254 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.166 16.254 ot_scf_mini 108 9.5 0.002 0.002 15.089 15.185 multiply_cannon 2286 13.5 0.303 0.311 13.926 14.945 multiply_cannon_loop 2286 14.5 0.342 0.349 12.622 13.616 ot_mini 108 10.5 0.001 0.001 8.970 9.082 multiply_cannon_multrec 9144 15.5 3.371 4.785 8.775 9.047 init_scf_loop 11 6.9 0.000 0.000 7.885 7.888 qs_ot_get_derivative 108 11.5 0.001 0.001 6.940 7.036 rebuild_ks_matrix 119 8.3 0.000 0.000 6.863 7.001 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.863 7.001 prepare_preconditioner 11 7.9 0.000 0.000 6.959 6.973 make_preconditioner 11 8.9 0.000 0.000 6.959 6.973 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.540 6.847 dbcsr_mm_accdrv_process 12550 15.8 4.298 5.954 5.278 6.787 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.188 6.310 cp_fm_upper_to_full 72 14.2 3.146 4.504 3.146 4.504 init_scf_run 11 5.9 0.000 0.001 3.879 3.879 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.879 3.879 mp_waitall_1 97218 16.6 2.752 3.858 2.752 3.858 sum_up_and_integrate 119 10.3 0.064 0.065 3.714 3.721 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.702 3.706 calculate_rho_elec 119 8.7 0.118 0.121 3.701 3.705 integrate_v_rspace 119 11.3 0.003 0.003 3.650 3.657 qs_ot_get_p 119 10.4 0.001 0.001 3.351 3.482 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.540 2.987 dbcsr_complete_redistribute 329 12.2 0.288 0.290 1.982 2.792 calculate_dm_sparse 119 9.5 0.000 0.000 2.534 2.552 make_m2s 4572 13.5 0.038 0.039 2.352 2.541 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.212 2.502 apply_single 119 13.6 0.000 0.000 2.212 2.501 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.662 2.476 calculate_first_density_matrix 1 7.0 0.000 0.000 2.464 2.466 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.366 2.433 make_images 4572 14.5 0.349 0.377 2.231 2.420 mp_alltoall_i22 627 13.8 1.396 2.248 1.396 2.248 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.414 2.220 grid_integrate_task_list 119 12.3 2.018 2.040 2.018 2.040 pw_transfer 1439 11.6 0.066 0.067 2.031 2.035 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.019 2.020 ot_diis_step 108 11.5 0.014 0.014 1.999 1.999 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.936 1.939 mp_sum_l 7207 12.9 1.117 1.838 1.117 1.838 density_rs2pw 119 9.7 0.003 0.004 1.804 1.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.802 1.803 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.730 1.778 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.746 1.747 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.744 1.744 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.608 1.614 cp_fm_cholesky_invert 11 10.9 1.599 1.602 1.599 1.602 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.598 1.601 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.540 1.586 fft3d_ps 1201 14.6 0.564 0.573 1.571 1.575 rs_pw_transfer 974 11.9 0.009 0.009 1.442 1.480 grid_collocate_task_list 119 9.7 1.457 1.478 1.457 1.478 hybrid_alltoall_any 4725 16.4 0.086 0.147 1.186 1.438 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.431 1.431 cp_fm_diag_elpa_base 50 14.0 1.285 1.334 1.429 1.429 make_images_data 4572 15.5 0.042 0.045 1.133 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.353 1.353 potential_pw2rs 119 12.3 0.014 0.015 1.250 1.253 mp_alltoall_d11v 2130 13.8 1.163 1.196 1.163 1.196 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.157 1.176 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.088 1.106 jit_kernel_multiply 6 15.7 0.953 1.095 0.953 1.095 multiply_cannon_sync_h2d 9144 15.5 1.042 1.047 1.042 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.987 1.017 qs_create_task_list 11 7.9 0.001 0.001 0.944 0.955 generate_qs_task_list 11 8.9 0.371 0.390 0.943 0.954 acc_transpose_blocks 9144 15.5 0.037 0.038 0.908 0.929 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.889 0.904 mp_alltoall_z22v 1201 16.6 0.871 0.889 0.871 0.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.189000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=701.545455, yerr=9.538092 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 501.260288E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1780618. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.162 82.216 82.218 qs_mol_dyn_low 1 2.0 0.004 0.009 81.748 81.758 qs_forces 11 3.9 0.003 0.005 81.669 81.671 qs_energies 11 4.9 0.003 0.011 78.867 78.880 scf_env_do_scf 11 5.9 0.001 0.002 69.850 69.852 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 64.069 64.070 dbcsr_multiply_generic 2055 12.4 0.109 0.116 51.269 51.595 qs_scf_new_mos 99 7.5 0.000 0.001 47.152 47.270 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.152 47.270 ot_scf_mini 99 9.5 0.002 0.004 44.741 44.870 multiply_cannon 2055 13.4 0.174 0.185 42.008 42.821 multiply_cannon_loop 2055 14.4 1.520 1.564 41.000 41.810 velocity_verlet 10 3.0 0.001 0.002 41.431 41.432 ot_mini 99 10.5 0.001 0.001 26.954 27.067 qs_ot_get_derivative 99 11.5 0.001 0.001 20.113 20.200 multiply_cannon_multrec 49320 15.4 12.292 13.086 17.185 17.961 rebuild_ks_matrix 110 8.3 0.000 0.001 14.430 14.564 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.019 14.430 14.564 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.703 12.819 mp_waitall_1 241148 16.1 11.165 12.104 11.165 12.104 multiply_cannon_sync_h2d 49320 15.4 10.125 10.824 10.125 10.824 qs_ot_get_p 110 10.4 0.001 0.002 9.252 9.402 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.199 7.727 apply_single 110 13.6 0.000 0.001 7.199 7.726 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 6.486 7.533 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.630 7.170 sum_up_and_integrate 110 10.3 0.036 0.043 7.019 7.031 integrate_v_rspace 110 11.3 0.002 0.004 6.982 7.003 init_scf_run 11 5.9 0.000 0.001 6.829 6.829 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.829 6.829 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.587 6.649 ot_diis_step 99 11.5 0.006 0.006 6.584 6.584 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.196 6.330 calculate_rho_elec 110 8.6 0.020 0.024 6.195 6.330 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.033 6.067 mp_sum_l 6514 12.8 4.929 5.794 4.929 5.794 init_scf_loop 11 6.9 0.001 0.009 5.744 5.745 dbcsr_mm_accdrv_process 87628 16.1 1.963 2.109 4.773 5.125 cp_dbcsr_syevd 48 12.0 0.003 0.008 5.101 5.102 cp_fm_diag_elpa 48 13.0 0.000 0.001 4.597 4.599 cp_fm_redistribute_end 48 14.0 3.995 4.566 3.999 4.567 cp_fm_diag_elpa_base 48 14.0 0.562 4.501 0.565 4.526 make_m2s 4110 13.4 0.061 0.065 3.950 4.059 wfi_extrapolate 11 7.9 0.001 0.002 4.048 4.048 rs_pw_transfer 902 11.9 0.011 0.013 3.868 4.048 make_images 4110 14.4 0.177 0.190 3.854 3.966 multiply_cannon_metrocomm1 49320 15.4 0.058 0.061 2.505 3.919 calculate_dm_sparse 110 9.5 0.000 0.001 3.788 3.871 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.580 3.585 prepare_preconditioner 11 7.9 0.000 0.001 3.565 3.584 make_preconditioner 11 8.9 0.001 0.005 3.565 3.584 density_rs2pw 110 9.6 0.004 0.005 3.335 3.518 grid_integrate_task_list 110 12.3 3.239 3.403 3.239 3.403 make_full_inverse_cholesky 11 9.9 0.000 0.001 3.307 3.350 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.281 3.321 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.223 3.281 pw_transfer 1331 11.6 0.054 0.062 2.913 2.982 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.826 2.892 potential_pw2rs 110 12.3 0.006 0.007 2.663 2.690 calculate_first_density_matrix 1 7.0 0.001 0.004 2.671 2.675 jit_kernel_multiply 13 15.9 2.535 2.551 2.535 2.551 mp_alltoall_d11v 2046 13.8 2.069 2.433 2.069 2.433 fft3d_ps 1111 14.6 0.749 0.836 2.364 2.424 fft_wrap_pw1pw2_140 451 13.1 0.169 0.188 2.326 2.393 acc_transpose_blocks 49320 15.4 0.208 0.223 2.097 2.209 grid_collocate_task_list 110 9.6 2.083 2.204 2.083 2.204 mp_waitany 14300 13.8 1.830 2.049 1.830 2.049 mp_sum_d 3879 11.9 1.552 2.011 1.552 2.011 cp_fm_cholesky_invert 11 10.9 1.966 1.970 1.966 1.970 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.871 1.888 make_images_data 4110 15.4 0.042 0.045 1.725 1.851 hybrid_alltoall_any 4261 16.3 0.082 0.477 1.514 1.751 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.656 1.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.218000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=2.219374 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 585.080832E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2518947. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 67.198 67.199 qs_mol_dyn_low 1 2.0 0.003 0.003 66.914 66.924 qs_forces 11 3.9 0.002 0.002 66.846 66.847 qs_energies 11 4.9 0.002 0.007 63.578 63.582 scf_env_do_scf 11 5.9 0.001 0.001 55.178 55.181 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 47.695 47.696 dbcsr_multiply_generic 2055 12.4 0.115 0.121 37.267 37.440 velocity_verlet 10 3.0 0.001 0.002 35.415 35.416 qs_scf_new_mos 99 7.5 0.001 0.001 32.255 32.398 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.255 32.397 multiply_cannon 2055 13.4 0.222 0.243 30.820 31.838 ot_scf_mini 99 9.5 0.003 0.004 30.606 30.739 multiply_cannon_loop 2055 14.4 0.917 0.941 29.566 30.525 ot_mini 99 10.5 0.001 0.001 18.061 18.198 multiply_cannon_multrec 24660 15.4 7.633 9.462 13.836 15.547 rebuild_ks_matrix 110 8.3 0.000 0.001 13.332 13.443 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.332 13.443 qs_ot_get_derivative 99 11.5 0.001 0.001 12.267 12.403 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.751 11.850 mp_waitall_1 186928 16.3 7.549 9.792 7.549 9.792 multiply_cannon_sync_h2d 24660 15.4 6.955 8.197 6.955 8.197 multiply_cannon_metrocomm3 24660 15.4 0.069 0.070 5.113 7.570 init_scf_loop 11 6.9 0.000 0.002 7.448 7.449 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.522 7.244 apply_single 110 13.6 0.000 0.001 6.522 7.244 sum_up_and_integrate 110 10.3 0.052 0.060 6.364 6.375 dbcsr_mm_accdrv_process 52282 16.1 4.641 5.679 6.044 6.344 integrate_v_rspace 110 11.3 0.002 0.002 6.312 6.326 qs_ot_get_p 110 10.4 0.001 0.001 5.999 6.164 init_scf_run 11 5.9 0.000 0.001 6.028 6.029 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.028 6.029 ot_diis_step 99 11.5 0.010 0.010 5.747 5.747 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.574 5.581 calculate_rho_elec 110 8.6 0.039 0.047 5.573 5.580 prepare_preconditioner 11 7.9 0.000 0.000 5.475 5.493 make_preconditioner 11 8.9 0.000 0.000 5.475 5.493 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.656 5.391 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.073 5.225 make_m2s 4110 13.4 0.057 0.060 4.037 4.468 make_images 4110 14.4 0.397 0.441 3.928 4.355 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.121 4.141 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.693 3.694 wfi_extrapolate 11 7.9 0.001 0.001 3.436 3.436 pw_transfer 1331 11.6 0.065 0.071 3.190 3.323 grid_integrate_task_list 110 12.3 3.161 3.302 3.161 3.302 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.220 3.222 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.083 3.216 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.132 3.199 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.146 3.148 cp_fm_redistribute_end 48 14.0 2.343 3.120 2.344 3.122 cp_fm_diag_elpa_base 48 14.0 0.743 3.010 0.774 3.097 density_rs2pw 110 9.6 0.004 0.004 2.908 3.087 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.011 rs_pw_transfer 902 11.9 0.012 0.013 2.772 2.945 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.854 2.910 fft_wrap_pw1pw2_140 451 13.1 0.200 0.220 2.609 2.743 make_images_data 4110 15.4 0.046 0.050 2.236 2.665 hybrid_alltoall_any 4261 16.3 0.102 0.446 1.973 2.655 cp_fm_cholesky_invert 11 10.9 2.575 2.581 2.575 2.581 fft3d_ps 1111 14.6 1.072 1.264 2.441 2.558 calculate_first_density_matrix 1 7.0 0.000 0.002 2.510 2.511 mp_sum_l 6514 12.8 1.783 2.414 1.783 2.414 potential_pw2rs 110 12.3 0.008 0.009 2.257 2.271 grid_collocate_task_list 110 9.6 2.122 2.260 2.122 2.260 jit_kernel_multiply 11 16.3 1.056 2.114 1.056 2.114 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.943 1.959 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.857 1.859 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.793 1.824 mp_alltoall_d11v 2046 13.8 1.668 1.824 1.668 1.824 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.744 1.757 mp_irecv_dv 57340 16.2 0.670 1.657 0.670 1.657 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.566 1.577 acc_transpose_blocks 24660 15.4 0.108 0.113 1.529 1.568 mp_allgather_i34 2055 14.4 0.581 1.511 0.581 1.511 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.371 1.480 dbcsr_complete_redistribute 325 12.2 0.249 0.320 1.110 1.377 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.199000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.090909, yerr=6.082083 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 660.172800E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.038 58.768 58.770 qs_mol_dyn_low 1 2.0 0.003 0.004 58.430 58.440 qs_forces 11 3.9 0.002 0.004 58.363 58.365 qs_energies 11 4.9 0.005 0.009 55.237 55.242 scf_env_do_scf 11 5.9 0.001 0.002 47.303 47.303 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 38.872 38.875 velocity_verlet 10 3.0 0.003 0.005 31.725 31.726 dbcsr_multiply_generic 2055 12.4 0.110 0.115 28.370 28.624 qs_scf_new_mos 99 7.5 0.001 0.001 24.738 24.837 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.737 24.837 ot_scf_mini 99 9.5 0.003 0.004 23.526 23.639 multiply_cannon 2055 13.4 0.212 0.222 22.304 23.340 multiply_cannon_loop 2055 14.4 0.612 0.631 21.136 22.185 ot_mini 99 10.5 0.001 0.001 13.547 13.657 rebuild_ks_matrix 110 8.3 0.000 0.001 11.927 12.058 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 11.926 12.057 multiply_cannon_multrec 16440 15.4 3.879 4.864 9.889 10.768 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.520 10.638 mp_waitall_1 146766 16.3 6.896 10.131 6.896 10.131 qs_ot_get_derivative 99 11.5 0.001 0.001 9.075 9.188 init_scf_loop 11 6.9 0.002 0.006 8.397 8.405 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.302 7.363 prepare_preconditioner 11 7.9 0.000 0.000 6.661 6.681 make_preconditioner 11 8.9 0.000 0.001 6.661 6.681 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.003 6.343 sum_up_and_integrate 110 10.3 0.060 0.061 6.273 6.289 integrate_v_rspace 110 11.3 0.002 0.002 6.213 6.229 dbcsr_mm_accdrv_process 34862 16.1 4.883 5.550 5.865 5.999 init_scf_run 11 5.9 0.000 0.001 5.539 5.540 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.539 5.539 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.991 5.430 apply_single 110 13.6 0.000 0.000 4.991 5.430 qs_ot_get_p 110 10.4 0.001 0.002 5.263 5.416 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.351 5.359 calculate_rho_elec 110 8.6 0.058 0.058 5.350 5.359 ot_diis_step 99 11.5 0.010 0.011 4.443 4.443 make_m2s 4110 13.4 0.050 0.052 3.986 4.359 make_images 4110 14.4 0.391 0.510 3.871 4.243 multiply_cannon_sync_h2d 16440 15.4 3.697 4.222 3.697 4.222 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.114 3.760 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.698 3.701 grid_integrate_task_list 110 12.3 3.179 3.377 3.179 3.377 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.363 3.364 pw_transfer 1331 11.6 0.064 0.071 3.062 3.069 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.956 2.964 wfi_extrapolate 11 7.9 0.001 0.001 2.879 2.879 density_rs2pw 110 9.6 0.004 0.004 2.674 2.877 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.833 2.834 cp_fm_redistribute_end 48 14.0 1.760 2.810 1.762 2.810 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.801 2.802 cp_fm_diag_elpa_base 48 14.0 0.988 2.685 1.045 2.791 rs_pw_transfer 902 11.9 0.010 0.011 2.541 2.770 make_images_data 4110 15.4 0.043 0.046 2.287 2.742 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.020 2.693 calculate_dm_sparse 110 9.5 0.001 0.001 2.615 2.647 cp_fm_cholesky_invert 11 10.9 2.633 2.639 2.633 2.639 calculate_first_density_matrix 1 7.0 0.001 0.003 2.580 2.580 fft_wrap_pw1pw2_140 451 13.1 0.210 0.214 2.537 2.545 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.489 2.538 multiply_cannon_metrocomm4 14385 15.4 0.043 0.046 0.879 2.362 grid_collocate_task_list 110 9.6 2.174 2.352 2.174 2.352 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.283 2.348 fft3d_ps 1111 14.6 1.064 1.071 2.271 2.283 mp_irecv_dv 48980 15.7 0.812 2.243 0.812 2.243 potential_pw2rs 110 12.3 0.010 0.010 2.135 2.142 mp_sum_l 6514 12.8 1.460 2.032 1.460 2.032 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.957 1.958 mp_alltoall_d11v 2046 13.8 1.658 1.887 1.658 1.887 cp_fm_upper_to_full 70 13.6 1.376 1.841 1.376 1.841 dbcsr_complete_redistribute 325 12.2 0.329 0.369 1.373 1.820 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.607 1.621 cp_fm_cholesky_decompose 22 10.9 1.583 1.604 1.583 1.604 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.581 1.595 jit_kernel_multiply 8 16.6 0.595 1.591 0.595 1.591 mp_allgather_i34 2055 14.4 0.492 1.487 0.492 1.487 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.370 1.471 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.940 1.381 mp_waitany 17072 13.8 1.115 1.297 1.115 1.297 acc_transpose_blocks 16440 15.4 0.070 0.074 1.269 1.287 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.240 1.249 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.770000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.909091, yerr=9.248632 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 742.928384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.036 64.765 64.767 qs_mol_dyn_low 1 2.0 0.003 0.003 64.429 64.439 qs_forces 11 3.9 0.002 0.003 64.359 64.360 qs_energies 11 4.9 0.003 0.006 61.013 61.016 scf_env_do_scf 11 5.9 0.001 0.002 52.755 52.758 scf_env_do_scf_inner_loop 99 6.5 0.004 0.008 40.891 40.895 velocity_verlet 10 3.0 0.002 0.002 36.681 36.683 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.407 29.616 qs_scf_new_mos 99 7.5 0.001 0.001 26.693 26.798 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.692 26.797 ot_scf_mini 99 9.5 0.003 0.004 25.060 25.164 multiply_cannon 2055 13.4 0.241 0.259 22.333 23.352 multiply_cannon_loop 2055 14.4 0.883 0.907 20.928 21.507 ot_mini 99 10.5 0.001 0.001 14.173 14.297 multiply_cannon_multrec 24660 15.4 4.185 6.753 12.604 13.726 rebuild_ks_matrix 110 8.3 0.000 0.000 11.771 11.866 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 11.771 11.866 init_scf_loop 11 6.9 0.001 0.003 11.815 11.833 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.423 10.507 qs_ot_get_derivative 99 11.5 0.001 0.001 10.004 10.111 prepare_preconditioner 11 7.9 0.000 0.000 10.094 10.110 make_preconditioner 11 8.9 0.001 0.004 10.094 10.110 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.310 9.788 dbcsr_mm_accdrv_process 52304 16.0 6.960 8.101 8.272 9.179 mp_waitall_1 126806 16.4 4.391 6.442 4.391 6.442 sum_up_and_integrate 110 10.3 0.068 0.071 6.263 6.273 integrate_v_rspace 110 11.3 0.002 0.003 6.195 6.206 qs_ot_get_p 110 10.4 0.001 0.002 5.903 6.039 make_m2s 4110 13.4 0.060 0.061 5.380 5.705 make_images 4110 14.4 0.574 0.693 5.239 5.559 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.515 5.527 calculate_rho_elec 110 8.6 0.077 0.080 5.515 5.526 init_scf_run 11 5.9 0.000 0.001 5.493 5.494 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.493 5.493 cp_fm_upper_to_full 70 13.8 3.309 4.706 3.309 4.706 ot_diis_step 99 11.5 0.011 0.011 4.125 4.125 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.022 4.110 apply_single 110 13.6 0.000 0.000 4.022 4.109 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.066 4.080 dbcsr_complete_redistribute 325 12.2 0.418 0.472 2.714 3.883 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.572 3.573 grid_integrate_task_list 110 12.3 3.268 3.403 3.268 3.403 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.341 3.393 multiply_cannon_sync_h2d 24660 15.4 3.174 3.331 3.174 3.331 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.174 3.328 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.460 3.285 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.085 3.144 pw_transfer 1331 11.6 0.064 0.072 3.118 3.142 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.013 3.040 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.988 2.991 make_images_data 4110 15.4 0.046 0.050 2.645 2.975 calculate_dm_sparse 110 9.5 0.001 0.001 2.925 2.958 cp_fm_redistribute_end 48 14.0 1.487 2.955 1.489 2.956 wfi_extrapolate 11 7.9 0.001 0.001 2.950 2.950 cp_fm_diag_elpa_base 48 14.0 1.383 2.815 1.464 2.929 hybrid_alltoall_any 4261 16.3 0.119 0.456 2.321 2.911 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.774 2.908 density_rs2pw 110 9.6 0.004 0.004 2.713 2.859 mp_alltoall_i22 605 13.7 1.667 2.843 1.667 2.843 cp_fm_cholesky_invert 11 10.9 2.820 2.829 2.820 2.829 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.805 2.807 rs_pw_transfer 902 11.9 0.010 0.011 2.456 2.669 fft_wrap_pw1pw2_140 451 13.1 0.202 0.213 2.527 2.556 calculate_first_density_matrix 1 7.0 0.015 0.041 2.456 2.459 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.411 2.446 grid_collocate_task_list 110 9.6 2.223 2.351 2.223 2.351 fft3d_ps 1111 14.6 1.060 1.094 2.315 2.336 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.263 2.264 jit_kernel_multiply 12 15.6 0.983 2.189 0.983 2.189 potential_pw2rs 110 12.3 0.012 0.013 2.075 2.085 mp_alltoall_d11v 2046 13.8 1.782 2.058 1.782 2.058 cp_fm_cholesky_decompose 22 10.9 1.714 1.769 1.714 1.769 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.728 1.758 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.602 1.707 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.594 1.604 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.529 1.544 mp_sum_l 6514 12.8 1.005 1.529 1.005 1.529 acc_transpose_blocks 24660 15.4 0.101 0.104 1.495 1.512 multiply_cannon_metrocomm4 20550 15.4 0.057 0.059 0.857 1.465 mp_irecv_dv 62702 16.1 0.761 1.392 0.761 1.392 mp_allgather_i34 2055 14.4 0.510 1.357 0.510 1.357 mp_waitany 13376 13.8 1.074 1.325 1.074 1.325 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.213 1.314 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.767000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.000000, yerr=13.624844 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 832.188416E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.043 53.721 53.722 qs_mol_dyn_low 1 2.0 0.003 0.003 53.413 53.424 qs_forces 11 3.9 0.002 0.002 53.346 53.346 qs_energies 11 4.9 0.001 0.002 49.756 49.760 scf_env_do_scf 11 5.9 0.000 0.001 41.521 41.521 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 33.937 33.938 velocity_verlet 10 3.0 0.002 0.002 30.082 30.085 dbcsr_multiply_generic 2055 12.4 0.106 0.107 22.654 22.819 qs_scf_new_mos 99 7.5 0.001 0.001 20.142 20.195 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.142 20.195 ot_scf_mini 99 9.5 0.002 0.002 18.914 18.935 multiply_cannon 2055 13.4 0.245 0.268 17.388 18.748 multiply_cannon_loop 2055 14.4 0.320 0.333 16.049 16.402 rebuild_ks_matrix 110 8.3 0.000 0.000 11.234 11.261 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.234 11.261 ot_mini 99 10.5 0.001 0.001 10.271 10.286 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.009 10.034 multiply_cannon_multrec 8220 15.4 3.213 4.547 7.601 8.523 init_scf_loop 11 6.9 0.000 0.000 7.537 7.539 mp_waitall_1 106626 16.5 5.856 7.482 5.856 7.482 qs_ot_get_derivative 99 11.5 0.001 0.001 6.468 6.489 sum_up_and_integrate 110 10.3 0.079 0.081 6.061 6.073 integrate_v_rspace 110 11.3 0.003 0.003 5.982 5.995 prepare_preconditioner 11 7.9 0.000 0.000 5.942 5.948 make_preconditioner 11 8.9 0.000 0.000 5.942 5.948 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.537 5.605 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.468 5.481 calculate_rho_elec 110 8.6 0.115 0.115 5.468 5.480 dbcsr_mm_accdrv_process 17442 15.9 2.826 3.708 4.258 5.210 init_scf_run 11 5.9 0.000 0.001 5.147 5.147 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.146 5.146 qs_ot_get_p 110 10.4 0.001 0.001 4.785 4.802 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.011 4.378 make_m2s 4110 13.4 0.039 0.040 4.032 4.294 make_images 4110 14.4 0.634 0.683 3.902 4.164 ot_diis_step 99 11.5 0.012 0.012 3.782 3.782 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.706 3.745 apply_single 110 13.6 0.000 0.000 3.705 3.745 grid_integrate_task_list 110 12.3 3.356 3.489 3.356 3.489 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.473 3.476 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.171 3.172 pw_transfer 1331 11.6 0.065 0.070 3.143 3.162 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.037 3.059 multiply_cannon_sync_h2d 8220 15.4 2.934 3.047 2.934 3.047 cp_fm_cholesky_invert 11 10.9 2.873 2.877 2.873 2.877 make_images_data 4110 15.4 0.038 0.043 2.277 2.689 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.654 2.654 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 2.646 2.646 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 2.609 2.640 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.636 2.638 wfi_extrapolate 11 7.9 0.001 0.001 2.637 2.637 cp_fm_redistribute_end 48 14.0 0.670 2.629 0.674 2.629 density_rs2pw 110 9.6 0.004 0.004 2.551 2.622 cp_fm_diag_elpa_base 48 14.0 1.775 2.437 1.948 2.600 hybrid_alltoall_any 4261 16.3 0.199 0.861 2.207 2.553 calculate_dm_sparse 110 9.5 0.001 0.001 2.486 2.524 grid_collocate_task_list 110 9.6 2.330 2.482 2.330 2.482 calculate_first_density_matrix 1 7.0 0.000 0.000 2.423 2.424 fft3d_ps 1111 14.6 1.117 1.151 2.294 2.312 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.280 2.297 rs_pw_transfer 902 11.9 0.010 0.010 2.077 2.182 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.777 2.004 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.871 1.884 potential_pw2rs 110 12.3 0.015 0.015 1.843 1.848 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.736 1.746 mp_alltoall_d11v 2046 13.8 1.544 1.745 1.544 1.745 jit_kernel_multiply 9 15.8 1.124 1.740 1.124 1.740 cp_fm_cholesky_decompose 22 10.9 1.648 1.673 1.648 1.673 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.490 1.605 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.555 1.559 mp_allgather_i34 2055 14.4 0.524 1.537 0.524 1.537 dbcsr_complete_redistribute 325 12.2 0.570 0.584 1.413 1.492 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.457 1.467 qs_create_task_list 11 7.9 0.001 0.001 1.216 1.316 generate_qs_task_list 11 8.9 0.377 0.445 1.215 1.315 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.111 1.128 mp_waitany 9240 13.8 1.019 1.115 1.019 1.115 multiply_cannon_metrocomm4 6165 15.4 0.017 0.018 0.479 1.098 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=53.722000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=780.272727, yerr=14.826824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 1.359798E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 85.344 85.345 qs_mol_dyn_low 1 2.0 0.003 0.003 85.040 85.050 qs_forces 11 3.9 0.002 0.002 84.972 84.973 qs_energies 11 4.9 0.001 0.002 80.906 80.907 scf_env_do_scf 11 5.9 0.000 0.001 71.087 71.087 velocity_verlet 10 3.0 0.002 0.002 54.801 54.807 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.751 42.752 dbcsr_multiply_generic 2055 12.4 0.121 0.123 28.400 28.530 init_scf_loop 11 6.9 0.000 0.000 28.261 28.263 qs_scf_new_mos 99 7.5 0.001 0.001 26.489 26.558 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.489 26.557 prepare_preconditioner 11 7.9 0.000 0.000 26.326 26.338 make_preconditioner 11 8.9 0.000 0.000 26.326 26.338 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.710 25.797 ot_scf_mini 99 9.5 0.002 0.002 24.724 24.782 multiply_cannon 2055 13.4 0.342 0.369 21.254 21.898 multiply_cannon_loop 2055 14.4 0.339 0.342 19.466 19.814 cp_fm_upper_to_full 70 14.2 12.521 17.855 12.521 17.855 ot_mini 99 10.5 0.001 0.001 13.665 13.726 rebuild_ks_matrix 110 8.3 0.001 0.001 13.022 13.101 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.021 13.101 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.844 11.916 dbcsr_complete_redistribute 325 12.2 1.028 1.067 7.239 10.316 multiply_cannon_multrec 8220 15.4 4.360 4.531 9.526 9.642 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.184 9.261 qs_ot_get_derivative 99 11.5 0.001 0.001 9.095 9.150 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.600 8.647 mp_waitall_1 87304 16.6 7.636 8.577 7.636 8.577 mp_alltoall_i22 605 13.7 5.248 8.349 5.248 8.349 sum_up_and_integrate 110 10.3 0.150 0.152 6.586 6.602 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.436 6.470 calculate_rho_elec 110 8.6 0.227 0.227 6.436 6.470 integrate_v_rspace 110 11.3 0.003 0.004 6.435 6.452 qs_ot_get_p 110 10.4 0.001 0.001 5.917 5.986 make_m2s 4110 13.4 0.043 0.044 5.240 5.749 cp_fm_cholesky_invert 11 10.9 5.596 5.601 5.596 5.601 init_scf_run 11 5.9 0.000 0.001 5.577 5.577 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.577 5.577 make_images 4110 14.4 0.873 0.914 5.052 5.560 dbcsr_mm_accdrv_process 11614 15.7 3.215 3.632 5.024 5.247 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.615 5.151 apply_single 110 13.6 0.000 0.000 4.615 5.151 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.597 4.867 ot_diis_step 99 11.5 0.015 0.016 4.540 4.540 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.315 4.323 multiply_cannon_sync_h2d 8220 15.4 3.952 3.959 3.952 3.959 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.867 3.868 grid_integrate_task_list 110 12.3 3.655 3.709 3.655 3.709 pw_transfer 1331 11.6 0.073 0.074 3.677 3.685 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.638 3.639 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.561 3.569 hybrid_alltoall_any 4261 16.3 0.255 0.552 2.878 3.554 make_images_data 4110 15.4 0.041 0.044 2.838 3.470 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.910 3.372 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.244 3.244 cp_fm_diag_elpa_base 48 14.0 2.718 2.912 3.242 3.242 wfi_extrapolate 11 7.9 0.001 0.001 3.224 3.224 calculate_dm_sparse 110 9.5 0.001 0.001 3.126 3.151 fft_wrap_pw1pw2_140 451 13.1 0.214 0.215 3.063 3.073 density_rs2pw 110 9.6 0.004 0.004 2.947 2.963 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.859 2.863 fft3d_ps 1111 14.6 1.265 1.273 2.771 2.779 grid_collocate_task_list 110 9.6 2.625 2.655 2.625 2.655 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.430 2.459 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.328 2.346 calculate_first_density_matrix 1 7.0 0.000 0.000 2.247 2.249 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.175 2.242 rs_pw_transfer 902 11.9 0.010 0.011 2.159 2.214 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.198 mp_alltoall_d11v 2046 13.8 2.031 2.070 2.031 2.070 cp_fm_cholesky_decompose 22 10.9 2.050 2.060 2.050 2.060 potential_pw2rs 110 12.3 0.021 0.022 2.054 2.058 qs_create_task_list 11 7.9 0.001 0.001 1.903 1.947 generate_qs_task_list 11 8.9 0.736 0.789 1.902 1.946 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.814 1.840 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.782 1.789 jit_kernel_multiply 10 15.4 1.609 1.738 1.609 1.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.345000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.272727, yerr=61.865089 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 626.892800E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 1723721. MP_ISendRecv 48640 18752. MP_Wait 66796 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.071 203.210 203.212 qs_mol_dyn_low 1 2.0 0.003 0.004 202.441 202.455 qs_forces 11 3.9 0.003 0.006 202.352 202.354 qs_energies 11 4.9 0.005 0.035 196.838 196.852 scf_env_do_scf 11 5.9 0.001 0.005 180.369 180.373 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 159.406 159.409 dbcsr_multiply_generic 2507 12.6 0.177 0.182 123.367 124.172 velocity_verlet 10 3.0 0.001 0.002 122.165 122.166 qs_scf_new_mos 117 7.6 0.001 0.001 120.997 121.352 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.996 121.352 ot_scf_mini 117 9.6 0.003 0.005 114.482 114.820 multiply_cannon 2507 13.6 0.236 0.245 100.609 103.039 multiply_cannon_loop 2507 14.6 2.076 2.185 98.391 100.682 ot_mini 117 10.6 0.001 0.001 64.989 65.362 multiply_cannon_multrec 60168 15.6 33.380 35.570 41.593 43.420 qs_ot_get_derivative 117 11.6 0.001 0.001 40.267 40.616 rebuild_ks_matrix 128 8.3 0.001 0.001 33.106 33.605 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.105 33.605 mp_waitall_1 291448 16.2 28.044 30.355 28.044 30.355 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.779 30.228 multiply_cannon_sync_h2d 60168 15.6 27.685 29.886 27.685 29.886 qs_ot_get_p 128 10.4 0.001 0.001 27.632 27.995 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.280 24.792 apply_single 128 13.6 0.001 0.001 24.280 24.792 ot_diis_step 117 11.6 0.008 0.008 24.416 24.417 qs_ot_p2m_diag 83 11.4 0.077 0.092 20.882 20.949 init_scf_loop 11 6.9 0.000 0.001 20.887 20.888 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.467 18.744 multiply_cannon_metrocomm3 60168 15.6 0.117 0.122 15.349 18.416 cp_dbcsr_syevd 83 12.4 0.004 0.005 18.302 18.303 prepare_preconditioner 11 7.9 0.000 0.000 16.276 16.311 make_preconditioner 11 8.9 0.000 0.000 16.276 16.311 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.504 15.677 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.401 15.407 cp_fm_redistribute_end 83 14.4 12.133 15.322 12.146 15.326 cp_fm_diag_elpa_base 83 14.4 3.135 15.095 3.168 15.216 make_m2s 5014 13.6 0.104 0.111 13.706 14.071 sum_up_and_integrate 128 10.3 0.089 0.109 13.891 13.903 make_images 5014 14.6 0.400 0.418 13.525 13.902 integrate_v_rspace 128 11.3 0.003 0.004 13.802 13.818 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.498 12.598 calculate_rho_elec 128 8.7 0.045 0.064 12.497 12.598 init_scf_run 11 5.9 0.000 0.001 12.217 12.217 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.216 12.217 cp_fm_cholesky_invert 11 10.9 9.352 9.361 9.352 9.361 mp_sum_l 7870 13.0 7.784 9.314 7.784 9.314 wfi_extrapolate 11 7.9 0.001 0.001 8.993 8.993 calculate_dm_sparse 128 9.5 0.001 0.001 8.326 8.450 dbcsr_mm_accdrv_process 124484 16.2 3.154 3.459 7.767 8.374 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.903 8.060 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.846 7.940 multiply_cannon_metrocomm1 60168 15.6 0.085 0.091 5.881 7.924 grid_integrate_task_list 128 12.3 7.122 7.549 7.122 7.549 make_images_data 5014 15.6 0.067 0.073 6.671 7.463 pw_transfer 1547 11.6 0.074 0.103 6.696 6.967 hybrid_alltoall_any 5200 16.5 0.292 2.261 5.839 6.955 density_rs2pw 128 9.7 0.006 0.007 6.362 6.860 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.492 6.737 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.657 6.665 rs_pw_transfer 1046 11.9 0.016 0.019 5.654 6.096 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.808 5.984 fft_wrap_pw1pw2_140 523 13.2 0.445 0.508 5.556 5.741 fft3d_ps 1291 14.7 2.089 2.559 5.285 5.470 mp_alltoall_d11v 2415 14.1 4.073 5.383 4.073 5.383 grid_collocate_task_list 128 9.7 4.725 5.103 4.725 5.103 cp_fm_cholesky_decompose 22 10.9 4.735 4.748 4.735 4.748 potential_pw2rs 128 12.3 0.009 0.010 4.433 4.456 mp_sum_d 4460 12.2 3.526 4.173 3.526 4.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.212000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.181818, yerr=5.936301 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 831.545344E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57203. MP_Allreduce 11252 946. MP_Sync 170 MP_Alltoall 1969 5470522. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 188.061 188.062 qs_mol_dyn_low 1 2.0 0.003 0.003 187.711 187.725 qs_forces 11 3.9 0.003 0.003 187.627 187.630 qs_energies 11 4.9 0.002 0.006 180.957 180.969 scf_env_do_scf 11 5.9 0.001 0.004 164.707 164.717 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.957 131.959 velocity_verlet 10 3.0 0.002 0.005 118.497 118.499 dbcsr_multiply_generic 2507 12.6 0.187 0.193 97.056 98.134 qs_scf_new_mos 117 7.6 0.001 0.001 93.612 94.063 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.611 94.062 ot_scf_mini 117 9.6 0.004 0.005 88.830 89.335 multiply_cannon 2507 13.6 0.477 0.528 77.247 81.358 multiply_cannon_loop 2507 14.6 1.241 1.281 73.996 76.717 ot_mini 117 10.6 0.001 0.001 49.554 50.066 mp_waitall_1 226760 16.4 24.345 37.570 24.345 37.570 multiply_cannon_multrec 30084 15.6 22.108 27.096 31.703 37.061 rebuild_ks_matrix 128 8.3 0.001 0.001 32.568 33.028 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.567 33.028 init_scf_loop 11 6.9 0.000 0.002 32.662 32.663 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.368 29.778 prepare_preconditioner 11 7.9 0.000 0.000 28.318 28.364 make_preconditioner 11 8.9 0.000 0.000 28.318 28.364 qs_ot_get_derivative 117 11.6 0.001 0.002 27.686 28.180 multiply_cannon_metrocomm3 30084 15.6 0.092 0.097 15.447 27.826 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.029 27.554 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 21.908 23.037 apply_single 128 13.6 0.001 0.001 21.907 23.036 ot_diis_step 117 11.6 0.014 0.015 21.700 21.702 qs_ot_get_p 128 10.4 0.001 0.001 21.069 21.594 multiply_cannon_sync_h2d 30084 15.6 19.431 21.546 19.431 21.546 cp_fm_cholesky_invert 11 10.9 16.540 16.552 16.540 16.552 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.286 16.320 make_m2s 5014 13.6 0.090 0.097 14.146 15.732 make_images 5014 14.6 1.148 1.335 13.935 15.521 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.155 15.157 sum_up_and_integrate 128 10.3 0.116 0.133 14.243 14.274 integrate_v_rspace 128 11.3 0.003 0.003 14.126 14.164 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.793 12.825 calculate_rho_elec 128 8.7 0.088 0.105 12.792 12.824 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.081 12.088 cp_fm_redistribute_end 83 14.4 7.024 12.022 7.035 12.023 cp_fm_diag_elpa_base 83 14.4 4.757 11.571 4.972 11.943 init_scf_run 11 5.9 0.000 0.001 11.488 11.489 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.487 11.489 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 10.878 11.222 multiply_cannon_metrocomm4 27577 15.6 0.097 0.112 3.746 10.744 make_images_data 5014 15.6 0.064 0.071 8.538 10.401 mp_irecv_dv 69486 16.3 3.552 10.356 3.552 10.356 hybrid_alltoall_any 5200 16.5 0.342 1.503 7.259 9.781 dbcsr_mm_accdrv_process 62242 16.2 4.467 5.357 9.057 9.672 wfi_extrapolate 11 7.9 0.001 0.001 8.302 8.302 pw_transfer 1547 11.6 0.085 0.101 7.694 7.748 grid_integrate_task_list 128 12.3 7.173 7.521 7.173 7.521 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.470 7.516 density_rs2pw 128 9.7 0.006 0.006 6.608 7.220 cp_fm_cholesky_decompose 22 10.9 6.928 7.012 6.928 7.012 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.162 6.895 fft_wrap_pw1pw2_140 523 13.2 0.469 0.508 6.538 6.592 calculate_dm_sparse 128 9.5 0.001 0.001 6.436 6.580 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.173 6.180 rs_pw_transfer 1046 11.9 0.014 0.016 5.399 5.958 fft3d_ps 1291 14.7 2.781 2.915 5.840 5.873 mp_sum_l 7870 13.0 3.880 5.809 3.880 5.809 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.315 5.430 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.293 5.365 grid_collocate_task_list 128 9.7 4.909 5.363 4.909 5.363 potential_pw2rs 128 12.3 0.015 0.017 4.683 4.702 mp_allgather_i34 2507 14.6 1.822 4.653 1.822 4.653 mp_alltoall_d11v 2415 14.1 4.067 4.620 4.067 4.620 mp_sum_d 4460 12.2 2.667 4.011 2.667 4.011 dbcsr_complete_redistribute 395 12.7 0.776 0.890 3.131 3.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.062000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.636364, yerr=6.328474 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 939.806720E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4089 57139. MP_Allreduce 11261 985. MP_Sync 168 MP_Alltoall 1700 9383497. MP_ISendRecv 15748 75008. MP_Wait 29528 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 173.369 173.371 qs_mol_dyn_low 1 2.0 0.003 0.003 172.969 172.983 qs_forces 11 3.9 0.003 0.003 172.707 172.715 qs_energies 11 4.9 0.002 0.006 166.196 166.208 scf_env_do_scf 11 5.9 0.001 0.002 150.909 150.911 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 116.074 116.075 velocity_verlet 10 3.0 0.001 0.002 110.861 110.868 dbcsr_multiply_generic 2485 12.5 0.181 0.186 80.677 81.585 qs_scf_new_mos 116 7.6 0.001 0.001 80.186 80.504 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.185 80.504 ot_scf_mini 116 9.6 0.004 0.004 76.111 76.446 multiply_cannon 2485 13.5 0.495 0.509 61.224 65.425 multiply_cannon_loop 2485 14.5 0.846 0.876 58.054 60.561 ot_mini 116 10.6 0.001 0.001 41.935 42.278 mp_waitall_1 176908 16.5 25.029 34.867 25.029 34.867 init_scf_loop 11 6.9 0.001 0.008 34.738 34.739 prepare_preconditioner 11 7.9 0.000 0.000 30.736 30.788 make_preconditioner 11 8.9 0.000 0.003 30.736 30.788 rebuild_ks_matrix 127 8.3 0.001 0.001 29.708 30.139 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.020 29.707 30.139 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.330 29.794 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.776 27.169 multiply_cannon_multrec 19880 15.5 13.445 16.566 22.032 25.024 multiply_cannon_metrocomm3 19880 15.5 0.059 0.063 15.012 24.300 qs_ot_get_derivative 116 11.6 0.001 0.002 22.395 22.722 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.659 20.650 apply_single 127 13.6 0.001 0.001 19.659 20.650 qs_ot_get_p 127 10.4 0.001 0.001 19.666 20.043 ot_diis_step 116 11.6 0.018 0.018 19.445 19.446 multiply_cannon_sync_h2d 19880 15.5 14.169 15.922 14.169 15.922 make_m2s 4970 13.5 0.080 0.085 14.590 15.606 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.461 15.469 make_images 4970 14.5 1.159 1.265 14.358 15.370 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.469 14.471 cp_fm_cholesky_invert 11 10.9 14.234 14.242 14.234 14.242 sum_up_and_integrate 127 10.3 0.133 0.144 13.888 13.917 integrate_v_rspace 127 11.3 0.003 0.004 13.755 13.785 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.732 12.774 calculate_rho_elec 127 8.7 0.131 0.145 12.731 12.774 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.462 11.462 cp_fm_redistribute_end 82 14.4 4.304 11.400 4.319 11.403 cp_fm_diag_elpa_base 82 14.4 6.659 10.841 7.062 11.314 make_images_data 4970 15.5 0.059 0.065 9.109 10.529 init_scf_run 11 5.9 0.000 0.001 10.294 10.294 scf_env_initial_rho_setup 11 6.9 0.001 0.004 10.294 10.294 hybrid_alltoall_any 5155 16.4 0.427 1.966 7.762 9.944 multiply_cannon_metrocomm4 17395 15.5 0.059 0.069 3.380 8.970 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.707 8.954 mp_irecv_dv 49801 16.2 3.262 8.732 3.262 8.732 dbcsr_mm_accdrv_process 41158 16.2 4.421 5.242 8.046 8.177 grid_integrate_task_list 127 12.3 7.227 7.690 7.227 7.690 pw_transfer 1535 11.6 0.083 0.101 7.547 7.660 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 7.326 7.440 cp_fm_upper_to_full 104 14.5 5.779 7.411 5.779 7.411 cp_fm_cholesky_decompose 22 10.9 7.277 7.330 7.277 7.330 wfi_extrapolate 11 7.9 0.001 0.001 7.318 7.318 fft_wrap_pw1pw2_140 519 13.2 0.474 0.528 6.443 6.566 density_rs2pw 127 9.7 0.005 0.006 6.267 6.566 dbcsr_complete_redistribute 393 12.7 1.188 1.207 4.507 6.272 calculate_dm_sparse 127 9.5 0.001 0.001 5.659 5.755 fft3d_ps 1281 14.7 2.677 2.886 5.605 5.676 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.421 5.430 grid_collocate_task_list 127 9.7 5.033 5.389 5.033 5.389 rs_pw_transfer 1038 11.9 0.013 0.014 4.893 5.298 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.534 5.213 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.345 5.109 mp_alltoall_d11v 2401 14.1 4.053 4.954 4.053 4.954 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.528 4.671 mp_allgather_i34 2485 14.5 1.703 4.667 1.703 4.667 mp_sum_l 7804 13.0 3.057 4.476 3.057 4.476 potential_pw2rs 127 12.3 0.020 0.023 4.385 4.416 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.386 4.133 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.983 4.000 mp_alltoall_i22 712 14.1 1.956 3.863 1.956 3.863 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.725 3.731 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.439 3.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.371000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=889.818182, yerr=11.683852 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.155871E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+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 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4087 57164. MP_Allreduce 11256 1068. MP_Sync 168 MP_Alltoall 1700 12496381. MP_ISendRecv 11684 75008. MP_Wait 28114 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.152 184.468 184.469 qs_mol_dyn_low 1 2.0 0.003 0.004 183.981 183.995 qs_forces 11 3.9 0.003 0.003 183.863 183.876 qs_energies 11 4.9 0.002 0.006 176.865 176.880 scf_env_do_scf 11 5.9 0.001 0.001 160.307 160.314 velocity_verlet 10 3.0 0.002 0.002 122.193 122.196 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.229 114.231 qs_scf_new_mos 116 7.6 0.001 0.001 79.346 79.642 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.346 79.641 dbcsr_multiply_generic 2485 12.5 0.189 0.193 78.897 79.616 ot_scf_mini 116 9.6 0.004 0.004 74.777 75.038 multiply_cannon 2485 13.5 0.553 0.583 54.419 56.706 multiply_cannon_loop 2485 14.5 1.169 1.200 50.510 52.199 init_scf_loop 11 6.9 0.001 0.003 45.955 45.958 ot_mini 116 10.6 0.001 0.001 41.786 42.048 prepare_preconditioner 11 7.9 0.000 0.000 41.917 41.948 make_preconditioner 11 8.9 0.001 0.005 41.917 41.948 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.625 40.583 multiply_cannon_multrec 29820 15.5 14.140 19.183 25.944 30.478 rebuild_ks_matrix 127 8.3 0.001 0.001 28.606 28.813 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 28.606 28.812 mp_waitall_1 152434 16.5 17.304 27.689 17.304 27.689 qs_ks_update_qs_env 127 7.6 0.001 0.001 25.826 26.007 qs_ot_get_derivative 116 11.6 0.001 0.002 22.315 22.575 make_m2s 4970 13.5 0.094 0.100 20.200 21.633 make_images 4970 14.5 1.942 2.241 19.896 21.336 qs_ot_get_p 127 10.4 0.001 0.001 19.283 19.569 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.958 19.401 apply_single 127 13.6 0.001 0.001 18.957 19.401 ot_diis_step 116 11.6 0.017 0.018 19.335 19.337 cp_fm_upper_to_full 104 14.7 10.966 16.253 10.966 16.253 cp_fm_cholesky_invert 11 10.9 16.081 16.090 16.081 16.090 qs_ot_p2m_diag 82 11.4 0.338 0.386 15.223 15.274 multiply_cannon_metrocomm3 29820 15.5 0.047 0.049 6.250 14.898 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.973 13.975 sum_up_and_integrate 127 10.3 0.139 0.151 13.787 13.816 integrate_v_rspace 127 11.3 0.003 0.003 13.648 13.682 make_images_data 4970 15.5 0.062 0.066 10.982 13.253 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.851 12.888 calculate_rho_elec 127 8.7 0.173 0.188 12.851 12.888 dbcsr_complete_redistribute 393 12.7 1.537 1.667 8.983 12.731 multiply_cannon_sync_h2d 29820 15.5 11.662 12.658 11.662 12.658 hybrid_alltoall_any 5155 16.4 0.522 2.193 9.702 12.393 dbcsr_mm_accdrv_process 61748 16.2 7.345 8.296 11.387 11.941 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.646 11.394 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.856 10.858 cp_fm_redistribute_end 82 14.4 1.842 10.795 1.853 10.800 cp_fm_diag_elpa_base 82 14.4 8.349 10.224 8.916 10.708 init_scf_run 11 5.9 0.000 0.001 10.694 10.695 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.693 10.695 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.268 9.914 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.161 9.362 mp_alltoall_i22 712 14.1 5.545 9.215 5.545 9.215 grid_integrate_task_list 127 12.3 7.469 7.918 7.469 7.918 pw_transfer 1535 11.6 0.084 0.099 7.701 7.786 cp_fm_cholesky_decompose 22 10.9 7.476 7.576 7.476 7.576 fft_wrap_pw1pw2 1281 12.7 0.009 0.010 7.478 7.566 wfi_extrapolate 11 7.9 0.001 0.001 7.554 7.554 multiply_cannon_metrocomm4 24850 15.5 0.074 0.084 2.706 7.250 mp_irecv_dv 75445 16.2 2.566 6.989 2.566 6.989 fft_wrap_pw1pw2_140 519 13.2 0.477 0.486 6.635 6.720 density_rs2pw 127 9.7 0.005 0.006 6.083 6.666 calculate_dm_sparse 127 9.5 0.001 0.001 6.225 6.336 fft3d_ps 1281 14.7 2.766 2.840 5.724 5.792 grid_collocate_task_list 127 9.7 5.165 5.591 5.165 5.591 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.523 5.568 mp_alltoall_d11v 2401 14.1 4.720 5.305 4.720 5.305 rs_pw_transfer 1038 11.9 0.013 0.015 4.423 5.024 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.406 4.508 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.362 4.431 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 4.399 4.406 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.150 4.216 potential_pw2rs 127 12.3 0.022 0.022 4.120 4.132 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=184.469000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.181818, yerr=18.871904 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.496543E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57898. MP_Allreduce 11057 1172. MP_Sync 87 MP_Alltoall 1724 18848449. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 170.253 170.254 qs_mol_dyn_low 1 2.0 0.003 0.003 169.861 169.875 qs_forces 11 3.9 0.003 0.004 169.761 169.765 qs_energies 11 4.9 0.001 0.002 162.478 162.486 scf_env_do_scf 11 5.9 0.001 0.001 145.491 145.504 velocity_verlet 10 3.0 0.002 0.002 111.742 111.746 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 110.214 110.214 qs_scf_new_mos 118 7.6 0.001 0.001 74.752 74.844 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.752 74.843 dbcsr_multiply_generic 2527 12.6 0.203 0.208 74.042 74.424 ot_scf_mini 118 9.6 0.004 0.004 70.325 70.403 multiply_cannon 2527 13.6 0.592 0.616 54.683 59.392 multiply_cannon_loop 2527 14.6 0.449 0.461 49.864 50.495 ot_mini 118 10.6 0.001 0.001 39.560 39.645 init_scf_loop 11 6.9 0.000 0.000 35.129 35.130 mp_waitall_1 130650 16.6 25.688 33.153 25.688 33.153 prepare_preconditioner 11 7.9 0.000 0.000 31.336 31.364 make_preconditioner 11 8.9 0.000 0.000 31.336 31.364 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.285 29.559 rebuild_ks_matrix 129 8.3 0.001 0.001 28.401 28.496 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 28.401 28.495 qs_ks_update_qs_env 129 7.6 0.001 0.001 25.950 26.034 multiply_cannon_multrec 10108 15.6 10.519 14.326 17.814 21.375 ot_diis_step 118 11.6 0.020 0.020 19.953 19.954 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.530 19.828 apply_single 129 13.6 0.001 0.001 19.529 19.827 qs_ot_get_derivative 118 11.6 0.002 0.002 19.540 19.616 multiply_cannon_metrocomm3 10108 15.6 0.023 0.024 12.477 19.206 make_m2s 5054 13.6 0.067 0.071 15.823 18.275 make_images 5054 14.6 2.314 2.638 15.515 17.967 cp_fm_cholesky_invert 11 10.9 17.937 17.943 17.937 17.943 qs_ot_get_p 129 10.4 0.001 0.001 17.803 17.901 qs_ot_p2m_diag 83 11.4 0.495 0.501 14.142 14.159 sum_up_and_integrate 129 10.3 0.182 0.192 13.959 14.003 integrate_v_rspace 129 11.3 0.004 0.004 13.777 13.829 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.077 13.107 calculate_rho_elec 129 8.7 0.260 0.271 13.077 13.107 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.003 13.004 multiply_cannon_sync_h2d 10108 15.6 11.712 12.232 11.712 12.232 make_images_data 5054 15.6 0.053 0.060 9.555 11.979 hybrid_alltoall_any 5240 16.5 0.845 3.820 9.383 11.897 init_scf_run 11 5.9 0.000 0.001 10.237 10.237 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.237 10.237 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.010 10.011 cp_fm_diag_elpa_base 83 14.4 9.764 9.829 10.004 10.004 grid_integrate_task_list 129 12.3 7.764 8.171 7.764 8.171 cp_fm_cholesky_decompose 22 10.9 7.815 7.913 7.815 7.913 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.803 7.857 pw_transfer 1559 11.6 0.084 0.092 7.628 7.647 dbcsr_mm_accdrv_process 20926 16.1 2.646 3.485 6.921 7.526 mp_allgather_i34 2527 14.6 3.007 7.440 3.007 7.440 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.404 7.427 wfi_extrapolate 11 7.9 0.001 0.001 7.204 7.205 multiply_cannon_metrocomm1 10108 15.6 0.028 0.029 4.238 7.075 fft_wrap_pw1pw2_140 527 13.2 0.505 0.527 6.520 6.550 calculate_dm_sparse 129 9.5 0.001 0.001 6.076 6.155 density_rs2pw 129 9.7 0.005 0.006 5.883 6.081 grid_collocate_task_list 129 9.7 5.534 5.703 5.534 5.703 dbcsr_complete_redistribute 395 12.7 2.253 2.307 5.233 5.639 fft3d_ps 1301 14.7 2.745 2.810 5.550 5.570 mp_alltoall_d11v 2423 14.1 4.554 5.378 4.554 5.378 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.241 5.251 qs_energies_init_hamiltonians 11 5.9 0.016 0.024 5.218 5.219 multiply_cannon_metrocomm4 7581 15.6 0.023 0.026 1.865 4.671 mp_irecv_dv 29086 15.9 1.829 4.598 1.829 4.598 rs_pw_transfer 1054 12.0 0.013 0.013 4.037 4.233 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.054 4.079 potential_pw2rs 129 12.3 0.027 0.028 3.994 4.009 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.558 3.885 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.735 3.767 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.440 3.763 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.497 3.565 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.484 3.510 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.254000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1398.272727, yerr=47.464994 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.105374E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342275E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108580288 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 59127. MP_Allreduce 11005 1515. MP_Sync 86 MP_Alltoall 1700 36954383. MP_ISendRecv 3556 218624. MP_Wait 11506 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.042 286.433 286.434 qs_mol_dyn_low 1 2.0 0.003 0.003 285.924 285.936 qs_forces 11 3.9 0.003 0.003 285.820 285.832 qs_energies 11 4.9 0.004 0.004 277.267 277.279 scf_env_do_scf 11 5.9 0.001 0.001 255.685 255.694 velocity_verlet 10 3.0 0.002 0.002 207.555 207.562 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 130.522 130.524 init_scf_loop 11 6.9 0.000 0.000 124.907 124.911 prepare_preconditioner 11 7.9 0.000 0.000 120.221 120.240 make_preconditioner 11 8.9 0.000 0.000 120.221 120.240 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.129 117.380 qs_scf_new_mos 116 7.6 0.001 0.001 89.221 89.311 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.220 89.310 ot_scf_mini 116 9.6 0.004 0.004 84.502 84.598 dbcsr_multiply_generic 2485 12.5 0.213 0.220 81.638 82.208 cp_fm_upper_to_full 104 14.8 53.464 76.540 53.464 76.540 multiply_cannon 2485 13.5 0.706 0.783 57.556 58.080 multiply_cannon_loop 2485 14.5 0.465 0.474 54.091 55.401 ot_mini 116 10.6 0.001 0.001 43.455 43.558 dbcsr_complete_redistribute 393 12.7 3.982 4.030 29.736 42.873 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.387 39.555 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.046 37.143 mp_alltoall_i22 712 14.1 21.908 35.036 21.908 35.036 cp_fm_cholesky_invert 11 10.9 33.478 33.484 33.478 33.484 rebuild_ks_matrix 127 8.3 0.001 0.001 33.065 33.094 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 33.064 33.094 mp_waitall_1 104546 16.7 27.561 31.250 27.561 31.250 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.850 30.883 qs_ot_get_p 127 10.4 0.001 0.001 25.797 25.882 qs_ot_get_derivative 116 11.6 0.002 0.002 23.781 23.878 qs_ot_p2m_diag 82 11.4 0.868 0.875 21.850 21.876 make_m2s 4970 13.5 0.074 0.079 19.471 20.254 cp_dbcsr_syevd 82 12.4 0.005 0.006 20.167 20.169 make_images 4970 14.5 3.720 3.898 18.995 19.780 ot_diis_step 116 11.6 0.021 0.022 19.636 19.636 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.346 19.488 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.947 19.069 apply_single 127 13.6 0.001 0.001 18.947 19.069 multiply_cannon_multrec 9940 15.5 10.393 12.190 17.726 17.811 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.016 17.018 cp_fm_diag_elpa_base 82 14.4 12.669 14.256 17.011 17.012 multiply_cannon_sync_h2d 9940 15.5 15.537 15.544 15.537 15.544 sum_up_and_integrate 127 10.3 0.319 0.322 15.434 15.523 integrate_v_rspace 127 11.3 0.004 0.004 15.114 15.205 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.761 14.776 calculate_rho_elec 127 8.7 0.479 0.480 14.760 14.775 hybrid_alltoall_any 5155 16.4 1.292 3.025 10.538 12.256 make_images_data 4970 15.5 0.059 0.062 10.343 11.871 init_scf_run 11 5.9 0.000 0.001 11.700 11.700 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.700 11.700 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.185 9.266 cp_fm_cholesky_decompose 22 10.9 8.899 8.928 8.899 8.928 dbcsr_mm_accdrv_process 20590 16.0 3.850 5.651 7.101 8.884 grid_integrate_task_list 127 12.3 8.476 8.664 8.476 8.664 wfi_extrapolate 11 7.9 0.001 0.001 8.662 8.662 pw_transfer 1535 11.6 0.089 0.091 8.249 8.261 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.017 8.031 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 7.927 7.933 fft_wrap_pw1pw2_140 519 13.2 0.536 0.543 7.107 7.126 mp_alltoall_d11v 2401 14.1 6.769 6.885 6.769 6.885 calculate_dm_sparse 127 9.5 0.001 0.001 6.561 6.591 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.302 6.356 grid_collocate_task_list 127 9.7 6.286 6.317 6.286 6.317 fft3d_ps 1281 14.7 2.741 2.768 6.071 6.094 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.039 6.078 density_rs2pw 127 9.7 0.005 0.005 5.925 5.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.434000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2797.909091, yerr=167.413725 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 1.261244E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 13217385. MP_ISendRecv 570 19200. MP_Wait 1302 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.072 84.959 84.961 qs_energies 1 2.0 0.000 0.000 84.450 84.465 ls_scf 1 3.0 0.000 0.000 83.557 83.572 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.714 72.878 multiply_cannon 111 7.7 0.018 0.021 55.957 57.164 multiply_cannon_loop 111 8.7 0.209 0.222 52.540 53.933 ls_scf_main 1 4.0 0.000 0.000 52.381 52.381 density_matrix_trs4 2 5.0 0.002 0.004 46.914 46.996 ls_scf_init_scf 1 4.0 0.000 0.000 28.111 28.112 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.048 27.109 mp_waitall_1 11316 10.9 22.680 25.043 22.680 25.043 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.959 24.984 multiply_cannon_multrec 2664 9.7 8.135 8.907 15.432 17.219 multiply_cannon_sync_h2d 2664 9.7 13.638 15.722 13.638 15.722 make_m2s 222 7.7 0.008 0.010 13.095 13.602 make_images 222 8.7 0.099 0.110 13.073 13.583 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.816 12.005 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.485 8.593 make_images_data 222 9.7 0.004 0.005 7.692 8.321 dbcsr_mm_accdrv_process 4760 10.4 0.506 0.596 6.917 7.885 hybrid_alltoall_any 227 10.6 0.215 1.837 6.550 7.790 dbcsr_mm_accdrv_process_sort 4760 11.4 6.211 7.097 6.211 7.097 calculate_norms 4752 9.8 5.508 6.099 5.508 6.099 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.093 5.265 mp_sum_l 807 5.4 3.137 4.704 3.137 4.704 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.067 3.505 mp_irecv_dv 6231 10.9 2.050 3.478 2.050 3.478 arnoldi_extremal 4 6.8 0.000 0.000 3.292 3.328 arnoldi_normal_ev 4 7.8 0.001 0.003 3.292 3.328 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.348 3.284 make_images_sizes 222 9.7 0.000 0.000 0.741 3.264 mp_alltoall_i44 222 10.7 0.741 3.263 0.741 3.263 build_subspace 16 8.4 0.009 0.012 3.192 3.194 ls_scf_post 1 4.0 0.000 0.000 3.066 3.080 ls_scf_store_result 1 5.0 0.000 0.000 2.889 2.929 dbcsr_special_finalize 555 9.7 0.005 0.005 2.309 2.780 dbcsr_merge_single_wm 555 10.7 0.459 0.570 2.301 2.773 make_images_pack 222 9.7 2.206 2.626 2.208 2.627 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.361 2.578 dbcsr_sort_data 658 11.4 2.099 2.497 2.099 2.497 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.456 2.071 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.187 2.305 buffer_matrices_ensure_size 222 8.7 1.750 2.067 1.750 2.067 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.722 1.724 rebuild_ks_matrix 3 7.3 0.000 0.000 1.713 1.714 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.713 1.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.961000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1110.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 2.127081E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.051 91.261 91.261 qs_energies 1 2.0 0.000 0.000 90.808 90.811 ls_scf 1 3.0 0.000 0.000 89.502 89.506 dbcsr_multiply_generic 111 6.7 0.015 0.017 75.650 75.996 multiply_cannon 111 7.7 0.030 0.068 53.382 57.715 ls_scf_main 1 4.0 0.000 0.000 55.337 55.350 multiply_cannon_loop 111 8.7 0.115 0.123 50.096 53.543 density_matrix_trs4 2 5.0 0.002 0.004 49.697 49.896 ls_scf_init_scf 1 4.0 0.000 0.000 30.669 30.670 mp_waitall_1 9246 10.9 21.528 30.336 21.528 30.336 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.536 29.626 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.135 27.145 multiply_cannon_multrec 1332 9.7 13.122 16.112 22.329 26.284 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.981 21.048 make_m2s 222 7.7 0.006 0.007 15.492 16.233 make_images 222 8.7 1.565 1.924 15.462 16.205 dbcsr_mm_accdrv_process 4041 10.4 0.284 0.454 8.806 10.364 make_images_data 222 9.7 0.004 0.004 8.930 10.002 dbcsr_mm_accdrv_process_sort 4041 11.4 8.398 9.914 8.398 9.914 hybrid_alltoall_any 227 10.6 0.519 2.439 8.349 9.520 mp_sum_l 807 5.4 5.469 9.031 5.469 9.031 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.225 7.661 mp_irecv_dv 3311 11.0 3.205 7.610 3.205 7.610 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.302 7.465 calculate_norms 2376 9.8 5.978 6.641 5.978 6.641 multiply_cannon_sync_h2d 1332 9.7 4.777 6.036 4.777 6.036 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.218 arnoldi_extremal 4 6.8 0.000 0.000 4.648 4.663 arnoldi_normal_ev 4 7.8 0.001 0.005 4.648 4.663 build_subspace 16 8.4 0.014 0.021 4.392 4.395 ls_scf_post 1 4.0 0.000 0.000 3.497 3.501 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.147 3.378 ls_scf_store_result 1 5.0 0.000 0.000 3.211 3.318 dbcsr_matrix_vector_mult_local 304 10.0 2.739 3.222 2.741 3.224 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.518 2.612 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.236 2.552 mp_allgather_i34 111 8.7 0.983 2.477 0.983 2.477 make_images_pack 222 9.7 2.023 2.404 2.026 2.406 dbcsr_sort_data 436 11.2 1.826 2.037 1.826 2.037 dbcsr_data_new 4174 10.1 1.611 1.842 1.611 1.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.261000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 2.693575E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.046 94.477 94.478 qs_energies 1 2.0 0.000 0.000 93.888 93.893 ls_scf 1 3.0 0.000 0.001 92.492 92.497 dbcsr_multiply_generic 111 6.7 0.015 0.018 77.442 77.715 ls_scf_main 1 4.0 0.000 0.000 58.069 58.072 multiply_cannon 111 7.7 0.038 0.086 53.145 57.396 multiply_cannon_loop 111 8.7 0.099 0.107 49.549 53.928 density_matrix_trs4 2 5.0 0.002 0.004 52.221 52.359 mp_waitall_1 7374 11.0 24.340 34.859 24.340 34.859 ls_scf_init_scf 1 4.0 0.000 0.003 30.829 30.831 ls_scf_init_matrix_S 1 5.0 0.000 0.002 29.694 29.772 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.288 27.299 multiply_cannon_multrec 888 9.7 12.479 15.160 20.984 24.246 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.380 23.868 make_m2s 222 7.7 0.006 0.007 17.188 18.457 make_images 222 8.7 1.974 2.305 17.150 18.417 hybrid_alltoall_any 227 10.6 0.619 2.864 9.347 10.855 make_images_data 222 9.7 0.003 0.004 9.793 10.800 mp_sum_l 807 5.4 5.544 9.928 5.544 9.928 dbcsr_mm_accdrv_process 3754 10.4 0.258 0.415 8.037 9.269 dbcsr_mm_accdrv_process_sort 3754 11.4 7.667 8.853 7.667 8.853 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.323 7.835 multiply_cannon_sync_h2d 888 9.7 6.052 7.749 6.052 7.749 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.470 7.052 mp_irecv_dv 2335 11.1 2.455 7.005 2.455 7.005 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.784 6.848 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.962 5.137 arnoldi_extremal 4 6.8 0.000 0.000 5.045 5.060 arnoldi_normal_ev 4 7.8 0.001 0.005 5.045 5.060 build_subspace 16 8.4 0.014 0.020 4.741 4.746 calculate_norms 1584 9.8 4.260 4.600 4.260 4.600 mp_allgather_i34 111 8.7 1.435 3.922 1.435 3.922 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.430 3.756 ls_scf_post 1 4.0 0.000 0.001 3.595 3.600 dbcsr_matrix_vector_mult_local 304 10.0 3.019 3.591 3.021 3.593 ls_scf_store_result 1 5.0 0.000 0.000 3.342 3.421 ls_scf_dm_to_ks 2 5.0 0.003 0.032 2.707 2.798 make_images_sizes 222 9.7 0.000 0.000 1.102 2.793 mp_alltoall_i44 222 10.7 1.102 2.793 1.102 2.793 dbcsr_sort_data 325 11.1 1.862 2.148 1.862 2.148 make_images_pack 222 9.7 1.815 2.127 1.818 2.130 dbcsr_data_release 9322 10.9 1.310 1.947 1.310 1.947 dbcsr_finalize 304 7.8 0.026 0.032 1.613 1.907 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.478000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2175.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 3.344622E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.080 97.061 97.062 qs_energies 1 2.0 0.000 0.001 96.371 96.378 ls_scf 1 3.0 0.000 0.001 94.713 94.719 dbcsr_multiply_generic 111 6.7 0.017 0.024 78.680 79.005 ls_scf_main 1 4.0 0.000 0.001 59.055 59.061 multiply_cannon 111 7.7 0.053 0.112 51.456 56.313 density_matrix_trs4 2 5.0 0.002 0.005 53.061 53.183 multiply_cannon_loop 111 8.7 0.114 0.127 46.409 50.282 ls_scf_init_scf 1 4.0 0.000 0.002 32.402 32.404 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.245 31.322 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.794 28.805 mp_waitall_1 6438 11.0 22.630 28.555 22.630 28.555 multiply_cannon_multrec 1332 9.7 14.144 17.147 21.991 24.715 make_m2s 222 7.7 0.007 0.008 21.189 22.607 make_images 222 8.7 3.125 3.593 21.139 22.559 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.994 17.219 make_images_data 222 9.7 0.004 0.005 11.770 13.340 hybrid_alltoall_any 227 10.6 0.794 3.732 11.113 12.830 dbcsr_mm_accdrv_process 3641 10.4 0.228 0.411 7.483 8.998 dbcsr_mm_accdrv_process_sort 3641 11.4 7.109 8.589 7.109 8.589 mp_sum_l 807 5.4 4.467 8.229 4.467 8.229 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.451 6.600 multiply_cannon_sync_h2d 1332 9.7 5.523 6.013 5.523 6.013 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.691 5.933 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.080 5.805 mp_irecv_dv 3229 10.9 2.057 5.747 2.057 5.747 arnoldi_extremal 4 6.8 0.000 0.000 5.200 5.213 arnoldi_normal_ev 4 7.8 0.001 0.005 5.200 5.213 build_subspace 16 8.4 0.014 0.021 4.865 4.873 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.524 4.738 calculate_norms 2376 9.8 4.192 4.505 4.192 4.505 mp_allgather_i34 111 8.7 2.163 4.468 2.163 4.468 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.577 3.872 dbcsr_matrix_vector_mult_local 304 10.0 3.190 3.681 3.192 3.683 dbcsr_sort_data 658 11.4 3.076 3.485 3.076 3.485 ls_scf_post 1 4.0 0.000 0.001 3.256 3.263 dbcsr_special_finalize 555 9.7 0.006 0.007 2.831 3.256 dbcsr_merge_single_wm 555 10.7 0.536 0.657 2.822 3.248 ls_scf_store_result 1 5.0 0.000 0.000 2.982 3.060 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.888 2.947 dbcsr_data_release 10477 10.7 1.574 2.384 1.574 2.384 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.062000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2701.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 4.645057E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.041 0.076 98.847 98.847 qs_energies 1 2.0 0.000 0.000 97.932 97.938 ls_scf 1 3.0 0.000 0.000 95.988 95.993 dbcsr_multiply_generic 111 6.7 0.017 0.019 77.786 78.046 ls_scf_main 1 4.0 0.000 0.000 61.756 61.757 multiply_cannon 111 7.7 0.094 0.143 54.871 59.809 density_matrix_trs4 2 5.0 0.002 0.003 54.748 54.860 multiply_cannon_loop 111 8.7 0.069 0.080 50.422 53.124 mp_waitall_1 5481 11.0 26.055 32.437 26.055 32.437 ls_scf_init_scf 1 4.0 0.000 0.000 30.610 30.613 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.442 29.483 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.273 27.286 multiply_cannon_multrec 444 9.7 14.026 16.111 21.050 23.296 make_m2s 222 7.7 0.004 0.005 17.520 19.948 make_images 222 8.7 3.719 4.422 17.458 19.889 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.986 15.831 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.075 15.709 make_images_data 222 9.7 0.003 0.004 9.796 12.144 hybrid_alltoall_any 227 10.6 0.791 3.785 9.508 11.911 dbcsr_mm_accdrv_process 3003 10.4 0.165 0.341 6.727 7.929 multiply_cannon_sync_h2d 444 9.7 6.418 7.661 6.418 7.661 dbcsr_mm_accdrv_process_sort 3003 11.4 6.412 7.584 6.412 7.584 mp_allgather_i34 111 8.7 2.682 6.974 2.682 6.974 mp_sum_l 807 5.4 3.459 6.718 3.459 6.718 arnoldi_extremal 4 6.8 0.000 0.000 5.811 5.832 arnoldi_normal_ev 4 7.8 0.002 0.005 5.811 5.832 build_subspace 16 8.4 0.015 0.020 5.421 5.429 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.483 5.368 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.678 4.840 dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.160 4.366 dbcsr_matrix_vector_mult_local 304 10.0 3.699 4.163 3.702 4.166 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.699 4.079 mp_irecv_dv 1241 11.2 1.680 4.054 1.680 4.054 calculate_norms 792 9.8 3.538 3.745 3.538 3.745 ls_scf_post 1 4.0 0.000 0.000 3.621 3.628 ls_scf_store_result 1 5.0 0.000 0.000 3.407 3.451 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.348 3.432 make_images_sizes 222 9.7 0.000 0.000 1.071 3.239 mp_alltoall_i44 222 10.7 1.071 3.239 1.071 3.239 dbcsr_finalize 304 7.8 0.062 0.078 2.205 2.325 dbcsr_merge_all 275 8.9 0.473 0.530 2.052 2.159 dbcsr_data_release 10123 10.8 1.326 2.028 1.326 2.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.847000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3614.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6e16aa4bca3a4ca316ad3234329f85f230bc804e_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 8.713241E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.095 106.222 106.222 qs_energies 1 2.0 0.000 0.000 104.826 104.842 ls_scf 1 3.0 0.000 0.000 101.937 101.951 dbcsr_multiply_generic 111 6.7 0.023 0.026 76.204 76.308 ls_scf_main 1 4.0 0.000 0.000 64.672 64.673 density_matrix_trs4 2 5.0 0.002 0.004 55.925 55.979 multiply_cannon 111 7.7 0.201 0.388 48.972 50.881 multiply_cannon_loop 111 8.7 0.067 0.070 45.619 46.535 ls_scf_init_scf 1 4.0 0.000 0.000 33.622 33.623 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.242 32.255 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.433 29.442 mp_waitall_1 4569 11.1 21.083 24.663 21.083 24.663 make_m2s 222 7.7 0.005 0.005 23.577 24.412 make_images 222 8.7 4.587 4.958 23.471 24.303 multiply_cannon_multrec 444 9.7 17.915 18.641 22.505 23.243 hybrid_alltoall_any 227 10.6 1.660 3.623 12.598 15.283 make_images_data 222 9.7 0.003 0.003 12.795 15.064 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.688 10.033 multiply_cannon_sync_h2d 444 9.7 8.843 8.883 8.843 8.883 arnoldi_extremal 4 6.8 0.000 0.000 7.326 7.334 arnoldi_normal_ev 4 7.8 0.003 0.009 7.325 7.334 build_subspace 16 8.4 0.026 0.036 6.776 6.788 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.444 5.592 dbcsr_matrix_vector_mult_local 304 10.0 5.041 5.338 5.043 5.341 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.952 5.224 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.764 4.859 dbcsr_mm_accdrv_process 1814 10.4 0.254 0.314 4.424 4.548 dbcsr_mm_accdrv_process_sort 1814 11.4 4.124 4.252 4.124 4.252 ls_scf_post 1 4.0 0.000 0.000 3.643 3.657 make_images_sizes 222 9.7 0.000 0.000 1.453 3.601 mp_alltoall_i44 222 10.7 1.453 3.601 1.453 3.601 ls_scf_store_result 1 5.0 0.000 0.000 3.390 3.404 calculate_norms 792 9.8 3.244 3.277 3.244 3.277 dbcsr_finalize 304 7.8 0.082 0.090 3.085 3.137 mp_allgather_i34 111 8.7 0.994 3.104 0.994 3.104 dbcsr_merge_all 275 8.9 0.893 0.920 2.870 2.914 dbcsr_complete_redistribute 5 7.6 1.430 1.466 2.760 2.897 qs_energies_init_hamiltonians 1 3.0 0.002 0.005 2.859 2.859 dbcsr_data_release 12724 10.6 2.331 2.853 2.331 2.853 matrix_ls_to_qs 2 6.0 0.000 0.000 2.400 2.553 dbcsr_sort_data 325 11.1 2.443 2.499 2.443 2.499 dbcsr_new_transposed 4 7.5 0.243 0.253 2.280 2.292 dbcsr_frobenius_norm 74 6.6 2.055 2.134 2.197 2.238 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.207 dbcsr_add_anytype 103 7.2 0.860 0.892 2.132 2.207 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.185 2.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.222000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6864.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 6e16aa4bca3a4ca316ad3234329f85f230bc804e Summary: empty Status: OK