=== 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: baebecffbc2d700b51de9f3f371e3e04ef6ef62e ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 13.09.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/01 job id: 49257961 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/02 job id: 49257962 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/03 job id: 49257963 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/04 job id: 49257964 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/05 job id: 49257965 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/06 job id: 49257966 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/07 job id: 49257967 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/08 job id: 49257968 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/09 job id: 49257969 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/10 job id: 49257970 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/11 job id: 49257971 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/12 job id: 49257972 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/13 job id: 49257973 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/14 job id: 49257974 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/15 job id: 49257976 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/16 job id: 49257978 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/17 job id: 49257979 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/18 job id: 49257983 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/19 job id: 49257986 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/20 job id: 49257990 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/21 job id: 49257993 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/22 job id: 49257996 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/23 job id: 49257998 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/24 job id: 49257999 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/25 job id: 49258001 --- 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/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/26 job id: 49258002 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/27 job id: 49258004 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.035 135.558 135.559 farming_run 1 2.0 134.986 134.988 135.522 135.524 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.489166E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.025 115.503 115.503 qs_energies 1 2.0 0.000 0.000 115.251 115.260 mp2_main 1 3.0 0.000 0.000 113.025 113.034 mp2_gpw_main 1 4.0 0.040 0.046 111.967 111.977 mp2_ri_gpw_compute_in 1 5.0 0.172 0.181 92.512 92.962 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.557 55.008 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 40.954 46.106 get_2c_integrals 1 6.0 0.008 0.009 37.057 37.783 integrate_v_rspace 273 8.0 0.442 0.456 24.608 29.595 pw_transfer 6555 10.6 0.380 0.390 26.662 27.226 grid_integrate_task_list 273 9.0 20.520 25.960 20.520 25.960 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 25.292 25.954 fft_wrap_pw1pw2_100 2178 12.4 1.076 1.239 22.856 23.505 rpa_ri_compute_en 1 5.0 0.027 0.029 19.326 19.445 cp_fm_cholesky_decompose 12 8.2 18.159 18.985 18.159 18.985 compute_2c_integrals 1 7.0 0.002 0.003 18.962 18.962 compute_2c_integrals_loop_lm 1 8.0 0.015 0.015 18.512 18.577 mp2_eri_2c_integrate_gpw 1 9.0 2.386 2.427 18.497 18.563 cholesky_decomp 1 7.0 0.000 0.000 16.941 17.668 fft3d_s 5443 13.4 16.059 16.529 16.082 16.552 ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.314 10.767 15.314 calculate_wavefunction 272 8.0 5.377 5.522 12.262 12.911 rpa_num_int 1 6.0 0.001 0.013 10.874 10.885 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.743 10.870 calc_mat_Q 8 8.0 0.000 0.000 9.479 9.590 contract_S_to_Q 8 9.0 0.000 0.000 8.902 9.013 calc_potential_gpw 544 9.5 0.005 0.005 8.228 8.641 parallel_gemm_fm 14 9.1 0.000 0.000 8.512 8.613 parallel_gemm_fm_cosma 14 10.1 8.512 8.613 8.512 8.613 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.023 8.222 potential_pw2rs 545 10.0 0.106 0.108 7.425 8.045 create_integ_mat 1 6.0 0.006 0.008 7.899 7.899 collocate_single_gaussian 272 10.0 0.039 0.041 7.275 7.455 array2fm 1 7.0 0.000 0.000 6.779 7.159 pw_scatter_s 2720 13.7 4.335 4.471 4.335 4.471 pw_gather_s 2722 13.2 3.422 3.770 3.422 3.770 array2fm_buffer_send 1 8.0 2.963 3.162 2.963 3.162 array2fm_fill 1 8.0 0.862 0.876 1.407 2.343 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.976662, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.036 425.300 425.302 farming_run 1 2.0 423.928 423.937 425.260 425.262 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.243308E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.040 217.518 217.519 qs_energies 1 2.0 0.002 0.011 217.237 217.255 scf_env_do_scf 1 3.0 0.000 0.000 114.690 114.690 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.708 113.715 rebuild_ks_matrix 4 6.0 0.000 0.000 113.707 113.713 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 113.707 113.713 hfx_ks_matrix 4 8.0 0.001 0.001 113.345 113.350 integrate_four_center 4 9.0 0.154 0.467 113.344 113.349 integrate_four_center_main 4 10.0 0.125 0.626 101.920 105.056 integrate_four_center_bin 265 11.0 101.795 104.623 101.795 104.623 mp2_main 1 3.0 0.002 0.021 102.250 102.261 mp2_gpw_main 1 4.0 0.055 0.104 101.240 101.253 init_scf_loop 1 4.0 0.000 0.000 96.676 96.676 mp2_ri_gpw_compute_in 1 5.0 0.066 0.082 73.905 75.053 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.775 54.918 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.162 41.546 46.441 integrate_v_rspace 95 8.0 0.397 0.559 28.029 32.821 pw_transfer 2240 10.6 0.146 0.167 29.465 29.971 mp2_ri_gpw_compute_en 1 5.0 0.059 0.073 27.101 29.200 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.480 28.970 grid_integrate_task_list 95 9.0 23.433 28.385 23.433 28.385 ao_to_mo_and_store_B_mult_1 91 7.0 10.555 27.618 10.555 27.618 fft_wrap_pw1pw2_100 730 12.4 1.271 1.480 26.214 26.716 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.836 1.896 25.316 25.326 get_2c_integrals 1 6.0 0.003 0.033 20.043 20.069 compute_2c_integrals 1 7.0 0.006 0.020 19.013 19.025 fft3d_s 1823 13.4 18.474 18.898 18.488 18.914 compute_2c_integrals_loop_lm 1 8.0 0.001 0.004 18.561 18.873 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.835 18.560 18.873 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.010 18.010 calculate_wavefunction 91 8.0 2.014 2.044 9.620 9.859 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.586 8.807 9.385 potential_pw2rs 186 10.0 0.033 0.035 8.404 8.903 local_gemm 172 8.0 8.249 8.831 8.249 8.831 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.517 8.282 8.689 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.122 8.497 calc_potential_gpw 182 9.5 0.002 0.002 7.905 8.240 mp_sync 37 10.5 3.359 8.215 3.359 8.215 collocate_single_gaussian 91 10.0 0.017 0.023 7.723 7.942 integrate_four_center_load 4 10.0 0.000 0.000 6.775 6.780 hfx_load_balance 1 11.0 0.000 0.000 6.775 6.780 mp_sendrecv_dm3 2068 8.0 6.321 6.748 6.321 6.748 mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.417 6.346 6.417 pw_gather_s 912 13.2 4.457 4.960 4.457 4.960 pw_scatter_s 910 13.7 3.885 4.410 3.885 4.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.241980, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.407296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.048 57.773 57.779 qs_mol_dyn_low 1 2.0 0.003 0.006 56.625 57.036 qs_forces 11 3.9 0.002 0.003 56.463 56.465 qs_energies 11 4.9 0.002 0.002 54.956 54.977 scf_env_do_scf 11 5.9 0.006 0.518 47.997 47.997 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 45.358 45.358 dbcsr_multiply_generic 2286 12.5 0.093 0.098 34.895 35.322 qs_scf_new_mos 108 7.5 0.000 0.001 34.446 34.745 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.446 34.745 ot_scf_mini 108 9.5 0.002 0.002 32.768 32.974 multiply_cannon 2286 13.5 0.196 0.209 26.588 28.582 multiply_cannon_loop 2286 14.5 1.826 1.932 25.851 27.469 velocity_verlet 10 3.0 0.001 0.002 27.135 27.138 ot_mini 108 10.5 0.001 0.001 19.918 20.174 qs_ot_get_derivative 108 11.5 0.001 0.002 16.798 17.034 mp_waitall_1 245248 16.5 9.162 16.019 9.162 16.019 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 6.178 13.174 multiply_cannon_multrec 54864 15.5 3.625 5.797 7.726 11.133 qs_ot_get_p 119 10.4 0.001 0.001 8.188 8.479 rebuild_ks_matrix 119 8.3 0.000 0.000 7.940 8.093 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.940 8.093 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.999 7.135 mp_sum_l 7287 12.8 5.554 7.023 5.554 7.023 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.968 6.449 multiply_cannon_sync_h2d 54864 15.5 5.144 6.263 5.144 6.263 dbcsr_mm_accdrv_process 76910 16.1 1.838 2.873 4.014 5.705 init_scf_run 11 5.9 0.000 0.001 5.613 5.613 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.612 5.613 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.347 5.459 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.286 5.319 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.852 5.094 calculate_rho_elec 119 8.7 0.011 0.017 4.851 5.093 sum_up_and_integrate 119 10.3 0.001 0.002 4.532 4.539 integrate_v_rspace 119 11.3 0.002 0.002 4.521 4.527 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.499 4.499 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.282 4.282 cp_fm_redistribute_end 50 14.0 2.184 4.254 2.190 4.257 cp_fm_diag_elpa_base 50 14.0 2.061 4.145 2.065 4.152 calculate_first_density_matrix 1 7.0 0.000 0.001 3.408 3.412 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.966 3.156 apply_single 119 13.6 0.000 0.000 2.965 3.156 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.122 3.124 calculate_dm_sparse 119 9.5 0.000 0.000 2.994 3.119 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.816 2.871 acc_transpose_blocks 54864 15.5 0.227 0.253 2.283 2.817 ot_diis_step 108 11.5 0.006 0.006 2.801 2.802 multiply_cannon_metrocomm1 54864 15.5 0.055 0.061 1.780 2.787 jit_kernel_multiply 13 15.8 2.112 2.766 2.112 2.766 make_m2s 4572 13.5 0.054 0.056 2.456 2.546 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.436 2.510 make_images 4572 14.5 0.134 0.139 2.373 2.462 density_rs2pw 119 9.7 0.004 0.004 2.197 2.287 mp_alltoall_d11v 2130 13.8 2.024 2.253 2.024 2.253 grid_integrate_task_list 119 12.3 2.027 2.161 2.027 2.161 wfi_extrapolate 11 7.9 0.001 0.001 2.136 2.136 init_scf_loop 11 6.9 0.000 0.000 2.103 2.103 mp_sum_d 4135 12.0 1.451 1.995 1.451 1.995 potential_pw2rs 119 12.3 0.004 0.004 1.881 1.898 pw_transfer 1439 11.6 0.051 0.056 1.719 1.794 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.644 1.724 rs_scatter_matrices 130 9.7 0.039 0.050 1.285 1.526 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.486 1.511 mp_alltoall_i22 627 13.8 1.228 1.505 1.228 1.505 transfer_rs2pw 487 10.6 0.005 0.006 1.400 1.469 fft3d_ps 1201 14.6 0.371 0.475 1.359 1.434 acc_transpose_blocks_sync 164592 16.5 1.201 1.432 1.201 1.432 mp_waitany 12084 13.8 1.282 1.432 1.282 1.432 make_images_data 4572 15.5 0.040 0.045 1.029 1.429 grid_collocate_task_list 119 9.7 1.351 1.409 1.351 1.409 transfer_pw2rs 487 13.2 0.005 0.006 1.375 1.387 fft_wrap_pw1pw2_140 487 13.2 0.140 0.154 1.272 1.350 hybrid_alltoall_any 4725 16.4 0.042 0.111 0.787 1.349 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.830 1.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=57.779000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 487.383040E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1039826. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.035 39.822 39.824 qs_mol_dyn_low 1 2.0 0.003 0.003 39.617 39.626 qs_forces 11 3.9 0.002 0.003 39.555 39.556 qs_energies 11 4.9 0.002 0.002 37.873 37.877 scf_env_do_scf 11 5.9 0.000 0.001 32.828 32.829 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 30.301 30.302 dbcsr_multiply_generic 2286 12.5 0.100 0.102 22.583 22.952 qs_scf_new_mos 108 7.5 0.001 0.001 21.441 21.656 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.441 21.655 ot_scf_mini 108 9.5 0.002 0.003 20.502 20.655 multiply_cannon 2286 13.5 0.213 0.220 17.366 18.974 velocity_verlet 10 3.0 0.001 0.002 18.791 18.792 multiply_cannon_loop 2286 14.5 1.197 1.254 16.152 17.795 ot_mini 108 10.5 0.001 0.001 12.727 12.955 mp_waitall_1 200699 16.5 5.782 10.919 5.782 10.919 qs_ot_get_derivative 108 11.5 0.001 0.001 10.344 10.503 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 4.300 9.644 multiply_cannon_multrec 27432 15.5 1.887 4.533 6.482 9.602 rebuild_ks_matrix 119 8.3 0.000 0.000 6.905 7.051 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.905 7.050 dbcsr_mm_accdrv_process 47894 16.0 3.590 6.547 4.514 6.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.083 6.216 qs_ot_get_p 119 10.4 0.001 0.001 4.820 5.034 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.918 4.718 mp_sum_l 7287 12.8 2.055 4.216 2.055 4.216 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.963 4.150 apply_single 119 13.6 0.000 0.000 2.963 4.150 init_scf_run 11 5.9 0.000 0.001 3.830 3.830 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.829 3.830 sum_up_and_integrate 119 10.3 0.001 0.001 3.816 3.822 integrate_v_rspace 119 11.3 0.002 0.003 3.802 3.808 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.740 3.776 calculate_rho_elec 119 8.7 0.021 0.024 3.739 3.776 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.096 3.118 make_m2s 4572 13.5 0.052 0.054 2.711 3.035 make_images 4572 14.5 0.206 0.245 2.622 2.948 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.691 2.692 init_scf_loop 11 6.9 0.000 0.000 2.504 2.504 jit_kernel_multiply 10 16.4 0.866 2.494 0.866 2.494 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.388 2.469 acc_transpose_blocks 27432 15.5 0.111 0.116 1.621 2.425 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.343 2.343 ot_diis_step 108 11.5 0.010 0.011 2.328 2.329 cp_fm_redistribute_end 50 14.0 1.187 2.311 1.191 2.315 calculate_first_density_matrix 1 7.0 0.000 0.000 2.282 2.284 cp_fm_diag_elpa_base 50 14.0 1.090 2.215 1.119 2.257 multiply_cannon_sync_h2d 27432 15.5 1.662 2.190 1.662 2.190 calculate_dm_sparse 119 9.5 0.000 0.001 2.087 2.168 density_rs2pw 119 9.7 0.004 0.004 2.032 2.121 grid_integrate_task_list 119 12.3 1.839 1.951 1.839 1.951 pw_transfer 1439 11.6 0.065 0.068 1.915 1.951 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.824 1.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.849 1.851 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.644 1.685 prepare_preconditioner 11 7.9 0.000 0.000 1.611 1.638 make_preconditioner 11 8.9 0.000 0.000 1.611 1.638 make_images_data 4572 15.5 0.047 0.054 1.269 1.628 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.510 1.569 potential_pw2rs 119 12.3 0.006 0.006 1.558 1.568 fft3d_ps 1201 14.6 0.518 0.574 1.459 1.492 wfi_extrapolate 11 7.9 0.001 0.001 1.485 1.485 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.132 1.478 fft_wrap_pw1pw2_140 487 13.2 0.160 0.175 1.411 1.447 mp_alltoall_d11v 2130 13.8 1.261 1.359 1.261 1.359 grid_collocate_task_list 119 9.7 1.289 1.349 1.289 1.349 acc_transpose_blocks_kernels 27432 16.5 0.188 0.275 0.669 1.343 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.224 1.270 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.258 1.268 transfer_rs2pw 487 10.6 0.005 0.005 1.167 1.250 jit_kernel_transpose 5 15.5 0.481 1.068 0.481 1.068 mp_sum_d 4135 12.0 0.554 1.041 0.554 1.041 mp_allgather_i34 2286 14.5 0.630 1.032 0.630 1.032 transfer_pw2rs 487 13.2 0.004 0.005 0.989 0.998 acc_transpose_blocks_sync 82296 16.5 0.816 0.939 0.816 0.939 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.934 0.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.881 0.894 make_images_sizes 4572 15.5 0.005 0.005 0.575 0.825 mp_alltoall_i44 4572 16.5 0.570 0.821 0.570 0.821 mp_alltoall_z22v 1201 16.6 0.719 0.802 0.719 0.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.824000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.454545, yerr=0.987525 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 521.121792E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 35.012 35.013 qs_mol_dyn_low 1 2.0 0.003 0.003 34.305 34.314 qs_forces 11 3.9 0.004 0.008 34.244 34.245 qs_energies 11 4.9 0.002 0.002 32.703 32.705 scf_env_do_scf 11 5.9 0.000 0.001 27.279 27.279 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.839 24.839 dbcsr_multiply_generic 2286 12.5 0.094 0.096 19.015 19.108 qs_scf_new_mos 108 7.5 0.001 0.001 17.024 17.040 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.023 17.039 ot_scf_mini 108 9.5 0.002 0.002 16.257 16.269 multiply_cannon 2286 13.5 0.196 0.200 15.519 16.195 velocity_verlet 10 3.0 0.001 0.002 15.483 15.485 multiply_cannon_loop 2286 14.5 0.858 0.905 14.735 15.373 ot_mini 108 10.5 0.001 0.001 10.472 10.491 multiply_cannon_multrec 18288 15.5 2.429 3.938 8.787 9.085 qs_ot_get_derivative 108 11.5 0.001 0.001 8.980 8.995 dbcsr_mm_accdrv_process 38222 16.0 6.111 7.662 6.264 7.728 rebuild_ks_matrix 119 8.3 0.000 0.000 6.054 6.075 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.053 6.075 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.344 5.363 init_scf_run 11 5.9 0.000 0.001 4.249 4.249 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.249 4.249 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.170 3.884 sum_up_and_integrate 119 10.3 0.001 0.001 3.639 3.643 integrate_v_rspace 119 11.3 0.003 0.003 3.626 3.632 qs_ot_get_p 119 10.4 0.001 0.001 3.506 3.533 mp_waitall_1 158411 16.6 2.729 3.327 2.729 3.327 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.311 3.318 calculate_rho_elec 119 8.7 0.031 0.031 3.311 3.318 calculate_first_density_matrix 1 7.0 0.000 0.000 2.900 2.900 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.118 2.614 apply_single 119 13.6 0.000 0.000 2.118 2.614 init_scf_loop 11 6.9 0.000 0.000 2.423 2.423 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.357 2.366 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.635 2.299 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.262 2.263 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.035 2.051 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.035 2.036 make_m2s 4572 13.5 0.045 0.046 1.884 2.029 calculate_dm_sparse 119 9.5 0.000 0.001 2.011 2.019 density_rs2pw 119 9.7 0.004 0.004 1.877 1.966 make_images 4572 14.5 0.193 0.205 1.797 1.942 grid_integrate_task_list 119 12.3 1.807 1.935 1.807 1.935 pw_transfer 1439 11.6 0.065 0.069 1.846 1.858 jit_kernel_multiply 3 17.0 0.095 1.824 0.095 1.824 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.765 1.773 cp_fm_diag_elpa_base 50 14.0 1.741 1.752 1.763 1.772 acc_transpose_blocks 18288 15.5 0.078 0.080 1.672 1.769 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.757 1.766 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.754 1.766 mp_sum_l 7287 12.8 1.227 1.718 1.227 1.718 prepare_preconditioner 11 7.9 0.000 0.000 1.674 1.677 make_preconditioner 11 8.9 0.000 0.000 1.674 1.677 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.529 1.614 ot_diis_step 108 11.5 0.011 0.011 1.476 1.476 potential_pw2rs 119 12.3 0.007 0.009 1.429 1.435 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.397 1.406 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.341 1.344 grid_collocate_task_list 119 9.7 1.236 1.338 1.236 1.338 fft3d_ps 1201 14.6 0.526 0.547 1.323 1.336 wfi_extrapolate 11 7.9 0.001 0.001 1.297 1.297 multiply_cannon_sync_h2d 18288 15.5 1.040 1.183 1.040 1.183 transfer_rs2pw 487 10.6 0.005 0.005 1.011 1.102 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.221 1.019 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.978 0.993 make_images_data 4572 15.5 0.047 0.051 0.818 0.973 qs_energies_init_hamiltonians 11 5.9 0.004 0.006 0.949 0.951 hybrid_alltoall_any 4725 16.4 0.057 0.116 0.707 0.911 transfer_pw2rs 487 13.2 0.004 0.004 0.896 0.899 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.835 0.867 mp_alltoall_d11v 2130 13.8 0.708 0.821 0.708 0.821 acc_transpose_blocks_sync 54864 16.5 0.740 0.811 0.740 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.783 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.675 0.729 mp_alltoall_z22v 1201 16.6 0.643 0.709 0.643 0.709 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.013000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 558.080000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.025 37.682 37.683 qs_mol_dyn_low 1 2.0 0.003 0.003 37.499 37.506 qs_forces 11 3.9 0.002 0.002 37.435 37.437 qs_energies 11 4.9 0.002 0.002 35.727 35.733 scf_env_do_scf 11 5.9 0.000 0.001 30.388 30.389 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.748 26.748 dbcsr_multiply_generic 2286 12.5 0.098 0.104 20.481 20.659 velocity_verlet 10 3.0 0.002 0.002 18.938 18.940 qs_scf_new_mos 108 7.5 0.001 0.001 18.437 18.482 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.436 18.482 ot_scf_mini 108 9.5 0.002 0.003 17.402 17.449 multiply_cannon 2286 13.5 0.220 0.227 16.674 17.158 multiply_cannon_loop 2286 14.5 1.521 1.607 15.688 16.108 ot_mini 108 10.5 0.001 0.001 10.868 10.927 multiply_cannon_multrec 27432 15.5 2.528 3.242 9.301 9.718 qs_ot_get_derivative 108 11.5 0.001 0.001 9.004 9.052 dbcsr_mm_accdrv_process 47916 15.9 6.144 8.133 6.671 8.223 rebuild_ks_matrix 119 8.3 0.000 0.000 6.483 6.527 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.483 6.527 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.762 5.800 qs_ot_get_p 119 10.4 0.001 0.001 3.892 3.963 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.486 3.909 init_scf_run 11 5.9 0.000 0.001 3.720 3.720 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.720 3.720 sum_up_and_integrate 119 10.3 0.001 0.001 3.641 3.652 integrate_v_rspace 119 11.3 0.003 0.003 3.629 3.640 init_scf_loop 11 6.9 0.000 0.000 3.619 3.620 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.434 3.473 calculate_rho_elec 119 8.7 0.040 0.046 3.433 3.472 mp_waitall_1 137007 16.6 2.048 2.827 2.048 2.827 acc_transpose_blocks 27432 15.5 0.117 0.121 2.501 2.700 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.128 2.659 apply_single 119 13.6 0.000 0.000 2.127 2.659 prepare_preconditioner 11 7.9 0.000 0.000 2.558 2.565 make_preconditioner 11 8.9 0.000 0.000 2.558 2.565 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.170 2.490 make_m2s 4572 13.5 0.055 0.056 2.346 2.484 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.351 2.376 make_images 4572 14.5 0.274 0.335 2.237 2.372 calculate_first_density_matrix 1 7.0 0.000 0.000 2.319 2.320 calculate_dm_sparse 119 9.5 0.000 0.000 2.238 2.285 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.245 2.258 pw_transfer 1439 11.6 0.065 0.068 2.002 2.038 density_rs2pw 119 9.7 0.004 0.004 1.874 1.987 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.910 1.949 grid_integrate_task_list 119 12.3 1.827 1.929 1.827 1.929 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.842 1.842 ot_diis_step 108 11.5 0.012 0.012 1.820 1.820 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.814 1.815 mp_sum_l 7287 12.8 1.041 1.679 1.041 1.679 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.641 1.652 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.904 1.606 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.582 1.592 fft_wrap_pw1pw2_140 487 13.2 0.245 0.257 1.552 1.592 cp_fm_diag_elpa_base 50 14.0 1.549 1.567 1.580 1.590 acc_transpose_blocks_sync 82296 16.5 1.419 1.546 1.419 1.546 fft3d_ps 1201 14.6 0.555 0.606 1.428 1.455 potential_pw2rs 119 12.3 0.009 0.009 1.431 1.438 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.353 1.354 wfi_extrapolate 11 7.9 0.001 0.001 1.349 1.349 grid_collocate_task_list 119 9.7 1.249 1.349 1.249 1.349 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.332 1.342 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.297 1.319 cp_fm_upper_to_full 72 14.2 0.820 1.158 0.820 1.158 acc_transpose_blocks_kernels 27432 16.5 0.271 0.280 0.936 1.103 transfer_rs2pw 487 10.6 0.004 0.005 0.948 1.067 dbcsr_complete_redistribute 329 12.2 0.120 0.145 0.777 1.055 jit_kernel_multiply 4 16.4 0.461 1.051 0.461 1.051 make_images_data 4572 15.5 0.047 0.052 0.875 1.017 mp_sum_d 4133 12.0 0.552 0.994 0.552 0.994 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.762 0.957 mp_alltoall_d11v 2130 13.8 0.796 0.942 0.796 0.942 qs_env_update_s_mstruct 11 6.9 0.216 0.291 0.789 0.886 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.800 0.877 transfer_pw2rs 487 13.2 0.004 0.004 0.844 0.849 jit_kernel_transpose 5 15.6 0.666 0.833 0.666 0.833 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.564 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.812 0.818 mp_alltoall_z22v 1201 16.6 0.754 0.782 0.754 0.782 cp_fm_cholesky_invert 11 10.9 0.758 0.762 0.758 0.762 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.683000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.272727, yerr=2.987578 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 624.402432E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 1.120 1.334 33.368 33.569 qs_mol_dyn_low 1 2.0 0.003 0.003 31.336 32.100 qs_forces 11 3.9 0.002 0.002 31.087 31.088 qs_energies 11 4.9 0.002 0.002 29.347 29.349 scf_env_do_scf 11 5.9 0.001 0.013 24.578 24.578 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 21.535 21.536 velocity_verlet 10 3.0 0.014 0.016 15.322 15.334 dbcsr_multiply_generic 2286 12.5 0.091 0.095 14.674 14.749 qs_scf_new_mos 108 7.5 0.001 0.001 13.739 13.762 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.739 13.761 ot_scf_mini 108 9.5 0.002 0.002 13.012 13.037 multiply_cannon 2286 13.5 0.225 0.228 11.865 12.351 multiply_cannon_loop 2286 14.5 0.643 0.670 10.913 11.120 ot_mini 108 10.5 0.001 0.001 7.876 7.909 multiply_cannon_multrec 9144 15.5 2.679 2.876 7.292 7.511 qs_ot_get_derivative 108 11.5 0.001 0.001 6.553 6.578 rebuild_ks_matrix 119 8.3 0.000 0.000 5.858 5.880 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.858 5.880 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.207 5.227 dbcsr_mm_accdrv_process 12550 15.8 3.578 4.488 4.501 4.577 qs_ot_get_p 119 10.4 0.001 0.001 3.577 3.614 sum_up_and_integrate 119 10.3 0.001 0.001 3.507 3.511 integrate_v_rspace 119 11.3 0.003 0.003 3.497 3.500 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.452 3.462 calculate_rho_elec 119 8.7 0.060 0.061 3.452 3.462 init_scf_run 11 5.9 0.000 0.001 3.314 3.314 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.314 3.314 init_scf_loop 11 6.9 0.000 0.000 3.010 3.011 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.124 2.144 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.126 2.130 calculate_first_density_matrix 1 7.0 0.000 0.000 2.111 2.113 make_m2s 4572 13.5 0.035 0.036 1.921 2.086 pw_transfer 1439 11.6 0.065 0.068 2.049 2.061 make_images 4572 14.5 0.270 0.301 1.831 1.995 mp_waitall_1 115863 16.7 1.542 1.993 1.542 1.993 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.955 1.970 grid_integrate_task_list 119 12.3 1.867 1.936 1.867 1.936 density_rs2pw 119 9.7 0.003 0.004 1.823 1.921 prepare_preconditioner 11 7.9 0.000 0.000 1.885 1.890 make_preconditioner 11 8.9 0.000 0.000 1.885 1.890 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.868 1.868 calculate_dm_sparse 119 9.5 0.000 0.000 1.826 1.843 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.771 1.802 fft_wrap_pw1pw2_140 487 13.2 0.322 0.332 1.585 1.603 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.544 1.552 cp_fm_diag_elpa_base 50 14.0 1.515 1.534 1.542 1.550 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.527 1.528 acc_transpose_blocks 9144 15.5 0.040 0.041 1.445 1.514 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.460 1.473 grid_collocate_task_list 119 9.7 1.296 1.392 1.296 1.392 jit_kernel_multiply 6 15.5 0.884 1.385 0.884 1.385 fft3d_ps 1201 14.6 0.559 0.572 1.370 1.379 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.361 1.370 potential_pw2rs 119 12.3 0.010 0.011 1.304 1.308 ot_diis_step 108 11.5 0.012 0.013 1.306 1.306 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.241 1.272 apply_single 119 13.6 0.000 0.000 1.241 1.272 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.229 1.230 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.201 1.206 wfi_extrapolate 11 7.9 0.001 0.001 1.145 1.146 hybrid_alltoall_any 4725 16.4 0.064 0.174 0.831 1.067 make_images_data 4572 15.5 0.042 0.045 0.828 1.031 mp_alltoall_d11v 2130 13.8 0.862 1.024 0.862 1.024 cp_fm_cholesky_invert 11 10.9 0.977 0.980 0.977 0.980 transfer_rs2pw 487 10.6 0.004 0.004 0.865 0.977 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.927 arnoldi_extremal 119 11.4 0.002 0.002 0.862 0.882 arnoldi_normal_ev 119 12.4 0.002 0.002 0.860 0.881 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.851 0.859 md_output 10 3.0 0.000 0.000 0.056 0.853 mp_max_l 33 2.8 0.764 0.815 0.764 0.815 write_restart 10 4.0 0.051 0.811 0.052 0.812 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.778 0.780 acc_transpose_blocks_sync 27432 16.5 0.722 0.767 0.722 0.767 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.675 0.725 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.667 0.718 mp_alltoall_z22v 1201 16.6 0.684 0.715 0.684 0.715 mp_allgather_i34 2286 14.5 0.264 0.712 0.264 0.712 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.359 0.712 transfer_pw2rs 487 13.2 0.003 0.004 0.705 0.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=33.569000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.363636, yerr=4.734261 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 775.815168E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 46.986 46.987 qs_mol_dyn_low 1 2.0 0.003 0.003 46.231 46.275 qs_forces 11 3.9 0.002 0.002 46.014 46.015 qs_energies 11 4.9 0.002 0.002 43.994 43.998 scf_env_do_scf 11 5.9 0.001 0.002 37.661 37.661 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 29.691 29.693 velocity_verlet 10 3.0 0.002 0.002 24.911 24.935 dbcsr_multiply_generic 2286 12.5 0.099 0.101 21.823 22.098 qs_scf_new_mos 108 7.5 0.001 0.001 20.006 20.113 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.005 20.112 ot_scf_mini 108 9.5 0.002 0.002 18.810 18.919 multiply_cannon 2286 13.5 0.299 0.314 17.479 18.463 multiply_cannon_loop 2286 14.5 0.861 0.881 16.159 17.118 ot_mini 108 10.5 0.001 0.001 11.920 12.047 multiply_cannon_multrec 9144 15.5 5.104 6.472 10.886 11.220 qs_ot_get_derivative 108 11.5 0.001 0.001 9.778 9.886 init_scf_loop 11 6.9 0.000 0.000 7.936 7.938 rebuild_ks_matrix 119 8.3 0.000 0.000 7.258 7.414 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.258 7.413 dbcsr_mm_accdrv_process 12550 15.8 4.878 7.147 5.644 7.179 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 5.510 6.846 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.543 6.683 cp_fm_upper_to_full 72 14.2 3.163 4.552 3.163 4.552 init_scf_run 11 5.9 0.000 0.001 4.237 4.237 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.237 4.237 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.178 4.185 calculate_rho_elec 119 8.7 0.118 0.121 4.178 4.184 qs_ot_get_p 119 10.4 0.001 0.001 3.861 4.012 sum_up_and_integrate 119 10.3 0.001 0.001 3.884 3.890 integrate_v_rspace 119 11.3 0.004 0.004 3.873 3.880 mp_waitall_1 94719 16.7 2.796 3.503 2.796 3.503 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.991 3.384 dbcsr_complete_redistribute 329 12.2 0.286 0.292 2.058 2.892 make_m2s 4572 13.5 0.038 0.039 2.633 2.810 calculate_first_density_matrix 1 7.0 0.000 0.000 2.728 2.728 pw_transfer 1439 11.6 0.068 0.069 2.720 2.728 make_images 4572 14.5 0.354 0.386 2.511 2.689 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.622 2.630 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.704 2.532 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.238 2.519 apply_single 119 13.6 0.000 0.000 2.238 2.519 calculate_dm_sparse 119 9.5 0.000 0.000 2.376 2.394 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.353 2.353 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.465 2.344 mp_alltoall_i22 627 13.8 1.433 2.311 1.433 2.311 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.308 2.310 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.444 2.264 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.165 2.220 density_rs2pw 119 9.7 0.003 0.003 2.184 2.208 fft_wrap_pw1pw2_140 487 13.2 0.576 0.583 2.177 2.186 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.086 2.138 grid_integrate_task_list 119 12.3 2.080 2.123 2.080 2.123 ot_diis_step 108 11.5 0.014 0.015 2.109 2.109 mp_sum_l 7287 12.8 1.166 1.956 1.166 1.956 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.939 1.939 acc_transpose_blocks 9144 15.5 0.043 0.043 1.827 1.876 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.793 1.793 fft3d_ps 1201 14.6 0.594 0.606 1.718 1.724 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.624 1.624 cp_fm_diag_elpa_base 50 14.0 1.476 1.528 1.621 1.622 grid_collocate_task_list 119 9.7 1.522 1.552 1.522 1.552 cp_fm_cholesky_invert 11 10.9 1.536 1.539 1.536 1.539 hybrid_alltoall_any 4725 16.4 0.090 0.151 1.220 1.495 wfi_extrapolate 11 7.9 0.001 0.001 1.448 1.448 make_images_data 4572 15.5 0.046 0.049 1.192 1.441 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.370 1.392 potential_pw2rs 119 12.3 0.014 0.014 1.369 1.371 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.353 1.362 mp_alltoall_d11v 2130 13.8 1.264 1.285 1.264 1.285 jit_kernel_multiply 6 15.6 0.737 1.229 0.737 1.229 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.117 1.133 acc_transpose_blocks_sync 27432 16.5 1.098 1.126 1.098 1.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.039 mp_alltoall_z22v 1201 16.6 0.988 1.006 0.988 1.006 qs_create_task_list 11 7.9 0.000 0.000 0.933 0.946 generate_qs_task_list 11 8.9 0.367 0.386 0.933 0.945 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=46.987000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.454545, yerr=15.191886 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 501.690368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.061 83.287 83.289 qs_mol_dyn_low 1 2.0 0.004 0.009 82.900 82.937 qs_forces 11 3.9 0.013 0.048 82.809 82.813 qs_energies 11 4.9 0.002 0.003 79.913 79.933 scf_env_do_scf 11 5.9 0.000 0.001 70.414 70.416 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.962 64.962 dbcsr_multiply_generic 2055 12.4 0.110 0.126 52.290 52.588 qs_scf_new_mos 99 7.5 0.000 0.001 47.878 48.033 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.878 48.033 ot_scf_mini 99 9.5 0.002 0.003 45.519 45.668 multiply_cannon 2055 13.4 0.195 0.257 43.769 44.480 multiply_cannon_loop 2055 14.4 1.778 1.826 42.778 43.416 velocity_verlet 10 3.0 0.001 0.003 43.311 43.312 ot_mini 99 10.5 0.008 0.030 27.421 27.593 qs_ot_get_derivative 99 11.5 0.001 0.002 20.515 20.651 multiply_cannon_multrec 49320 15.4 11.488 12.252 18.249 19.164 rebuild_ks_matrix 110 8.3 0.000 0.001 14.540 14.657 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.014 14.540 14.657 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.746 12.851 mp_waitall_1 220248 16.4 11.133 12.672 11.133 12.672 multiply_cannon_sync_h2d 49320 15.4 9.678 10.230 9.678 10.230 qs_ot_get_p 110 10.4 0.001 0.001 9.617 9.796 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.315 8.869 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.804 8.150 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.316 7.795 apply_single 110 13.6 0.000 0.001 7.316 7.795 init_scf_run 11 5.9 0.000 0.001 7.425 7.426 scf_env_initial_rho_setup 11 6.9 0.000 0.003 7.425 7.426 dbcsr_mm_accdrv_process 87628 16.1 2.998 3.119 6.631 7.412 sum_up_and_integrate 110 10.3 0.002 0.003 7.044 7.057 integrate_v_rspace 110 11.3 0.003 0.003 7.019 7.038 ot_diis_step 99 11.5 0.019 0.060 6.645 6.648 qs_rho_update_rho_low 110 7.6 0.001 0.002 6.363 6.503 calculate_rho_elec 110 8.6 0.021 0.025 6.363 6.502 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.453 6.480 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.672 5.672 init_scf_loop 11 6.9 0.000 0.000 5.423 5.424 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.216 5.290 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.085 5.107 cp_fm_diag_elpa_base 48 14.0 5.071 5.094 5.083 5.105 mp_sum_l 6594 12.7 4.074 4.741 4.074 4.741 calculate_dm_sparse 110 9.5 0.001 0.001 4.269 4.355 make_m2s 4110 13.4 0.061 0.066 4.016 4.097 wfi_extrapolate 11 7.9 0.001 0.003 4.065 4.065 make_images 4110 14.4 0.177 0.190 3.919 4.004 jit_kernel_multiply 13 15.9 3.355 3.895 3.355 3.895 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 3.670 3.674 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.402 3.641 density_rs2pw 110 9.6 0.004 0.005 3.422 3.584 grid_integrate_task_list 110 12.3 3.247 3.406 3.247 3.406 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.300 3.351 calculate_first_density_matrix 1 7.0 0.000 0.001 3.260 3.263 prepare_preconditioner 11 7.9 0.000 0.000 3.237 3.261 make_preconditioner 11 8.9 0.000 0.000 3.237 3.261 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.154 3.218 pw_transfer 1331 11.6 0.055 0.065 3.097 3.182 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.037 3.097 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.009 3.096 acc_transpose_blocks 49320 15.4 0.207 0.217 2.549 2.665 fft_wrap_pw1pw2_140 451 13.1 0.390 0.429 2.565 2.655 potential_pw2rs 110 12.3 0.005 0.006 2.631 2.650 mp_alltoall_d11v 2046 13.8 2.064 2.530 2.064 2.530 fft3d_ps 1111 14.6 0.794 0.881 2.305 2.363 grid_collocate_task_list 110 9.6 2.163 2.274 2.163 2.274 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.185 2.218 transfer_rs2pw 451 10.6 0.005 0.006 1.974 2.178 mp_waitany 14300 13.8 1.850 2.126 1.850 2.126 make_images_data 4110 15.4 0.043 0.047 1.822 1.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.925 1.941 mp_sum_d 3889 11.9 1.367 1.886 1.367 1.886 hybrid_alltoall_any 4261 16.3 0.084 0.486 1.575 1.842 transfer_pw2rs 451 13.1 0.006 0.007 1.789 1.805 cp_fm_cholesky_invert 11 10.9 1.765 1.769 1.765 1.769 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.289000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.090909, yerr=2.937363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 594.550784E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2321577. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.122 72.557 72.558 qs_mol_dyn_low 1 2.0 0.003 0.005 72.134 72.144 qs_forces 11 3.9 0.006 0.030 72.056 72.058 qs_energies 11 4.9 0.003 0.008 67.262 67.273 scf_env_do_scf 11 5.9 0.001 0.002 57.500 57.504 scf_env_do_scf_inner_loop 99 6.5 0.005 0.016 49.922 49.925 dbcsr_multiply_generic 2055 12.4 0.115 0.122 39.477 39.685 velocity_verlet 10 3.0 0.007 0.019 36.348 36.349 multiply_cannon 2055 13.4 0.230 0.283 32.700 34.122 qs_scf_new_mos 99 7.5 0.001 0.001 33.889 34.072 qs_scf_loop_do_ot 99 8.5 0.001 0.002 33.888 34.071 multiply_cannon_loop 2055 14.4 1.164 1.184 31.381 32.563 ot_scf_mini 99 9.5 0.003 0.005 32.216 32.375 ot_mini 99 10.5 0.001 0.001 18.838 19.014 multiply_cannon_multrec 24660 15.4 6.996 9.015 14.674 17.421 rebuild_ks_matrix 110 8.3 0.000 0.001 15.068 15.223 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 15.067 15.223 qs_ot_get_derivative 99 11.5 0.001 0.001 13.082 13.247 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.000 12.141 mp_waitall_1 176588 16.5 8.117 10.731 8.117 10.731 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.574 8.954 dbcsr_mm_accdrv_process 52282 16.1 5.987 7.484 7.508 8.267 sum_up_and_integrate 110 10.3 0.001 0.002 7.678 7.870 integrate_v_rspace 110 11.3 0.003 0.003 7.651 7.842 multiply_cannon_sync_h2d 24660 15.4 6.399 7.622 6.399 7.622 init_scf_loop 11 6.9 0.002 0.010 7.539 7.554 init_scf_run 11 5.9 0.000 0.001 7.188 7.189 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.188 7.189 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.433 7.150 apply_single 110 13.6 0.000 0.001 6.433 7.150 qs_ot_get_p 110 10.4 0.001 0.005 6.686 6.864 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.988 5.995 calculate_rho_elec 110 8.6 0.039 0.047 5.988 5.995 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.145 5.854 ot_diis_step 99 11.5 0.010 0.010 5.708 5.708 prepare_preconditioner 11 7.9 0.000 0.001 5.491 5.524 make_preconditioner 11 8.9 0.000 0.002 5.491 5.524 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.078 5.245 pw_transfer 1331 11.6 0.066 0.073 4.849 5.169 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.742 5.065 make_m2s 4110 13.4 0.058 0.061 4.344 4.847 make_images 4110 14.4 0.408 0.466 4.233 4.734 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.696 4.717 fft_wrap_pw1pw2_140 451 13.1 0.459 0.475 4.196 4.521 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.226 4.226 fft3d_ps 1111 14.6 1.113 1.336 3.841 4.176 calculate_dm_sparse 110 9.5 0.001 0.001 3.941 3.971 potential_pw2rs 110 12.3 0.008 0.009 3.545 3.736 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.629 3.642 cp_fm_diag_elpa_base 48 14.0 3.578 3.592 3.627 3.638 wfi_extrapolate 11 7.9 0.001 0.001 3.563 3.563 calculate_first_density_matrix 1 7.0 0.001 0.002 3.524 3.527 qs_ot_get_derivative_diag 47 12.0 0.003 0.012 3.342 3.429 density_rs2pw 110 9.6 0.004 0.004 3.226 3.394 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.310 3.312 grid_integrate_task_list 110 12.3 3.159 3.302 3.159 3.302 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.226 3.243 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.956 3.023 make_images_data 4110 15.4 0.049 0.053 2.352 2.855 hybrid_alltoall_any 4261 16.3 0.106 0.454 2.053 2.849 mp_alltoall_z22v 1111 16.6 2.470 2.723 2.470 2.723 mp_sum_l 6594 12.7 1.867 2.576 1.867 2.576 cp_fm_cholesky_invert 11 10.9 2.561 2.568 2.561 2.568 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.507 2.516 jit_kernel_multiply 10 16.3 1.160 2.481 1.160 2.481 grid_collocate_task_list 110 9.6 2.170 2.316 2.170 2.316 yz_to_x 451 15.2 0.088 0.102 2.006 2.243 acc_transpose_blocks 24660 15.4 0.113 0.116 2.145 2.197 mp_alltoall_d11v 2046 13.8 1.797 2.104 1.797 2.104 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.001 2.003 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.976 1.999 mp_allgather_i34 2055 14.4 0.620 1.692 0.620 1.692 transfer_rs2pw 451 10.6 0.006 0.007 1.521 1.682 multiply_cannon_metrocomm4 22605 15.4 0.077 0.080 0.778 1.535 integrate_v_core_rspace 11 7.9 0.212 1.461 0.274 1.524 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.492 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.558000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.909091, yerr=7.115343 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 668.545024E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 60.772 60.773 qs_mol_dyn_low 1 2.0 0.003 0.003 60.500 60.511 qs_forces 11 3.9 0.004 0.004 60.433 60.434 qs_energies 11 4.9 0.002 0.002 57.251 57.253 scf_env_do_scf 11 5.9 0.000 0.001 49.379 49.379 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 40.502 40.503 velocity_verlet 10 3.0 0.004 0.004 32.471 32.473 dbcsr_multiply_generic 2055 12.4 0.106 0.111 29.113 29.338 qs_scf_new_mos 99 7.5 0.001 0.001 25.844 25.958 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.844 25.957 ot_scf_mini 99 9.5 0.002 0.003 24.600 24.726 multiply_cannon 2055 13.4 0.215 0.222 22.741 24.055 multiply_cannon_loop 2055 14.4 0.816 0.834 21.583 22.814 ot_mini 99 10.5 0.001 0.001 14.114 14.237 rebuild_ks_matrix 110 8.3 0.000 0.000 12.199 12.328 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.199 12.328 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.795 11.203 multiply_cannon_multrec 16440 15.4 3.687 4.708 9.938 11.125 mp_waitall_1 139946 16.5 7.108 10.030 7.108 10.030 qs_ot_get_derivative 99 11.5 0.001 0.001 9.709 9.834 init_scf_loop 11 6.9 0.000 0.000 8.842 8.844 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.469 7.529 prepare_preconditioner 11 7.9 0.000 0.000 6.714 6.732 make_preconditioner 11 8.9 0.000 0.000 6.714 6.732 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.091 6.456 sum_up_and_integrate 110 10.3 0.001 0.002 6.313 6.327 integrate_v_rspace 110 11.3 0.003 0.003 6.287 6.301 dbcsr_mm_accdrv_process 34862 16.1 5.397 5.870 6.096 6.283 qs_ot_get_p 110 10.4 0.001 0.001 5.656 5.811 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.730 5.742 calculate_rho_elec 110 8.6 0.059 0.059 5.730 5.741 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.015 5.579 apply_single 110 13.6 0.000 0.000 5.014 5.578 init_scf_run 11 5.9 0.000 0.001 5.488 5.488 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.488 5.488 make_m2s 4110 13.4 0.050 0.052 4.204 4.547 make_images 4110 14.4 0.399 0.525 4.088 4.430 ot_diis_step 99 11.5 0.010 0.011 4.375 4.375 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.473 4.209 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.003 4.006 multiply_cannon_sync_h2d 16440 15.4 3.252 3.871 3.252 3.871 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.634 3.634 pw_transfer 1331 11.6 0.065 0.072 3.564 3.574 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.457 3.468 grid_integrate_task_list 110 12.3 3.207 3.465 3.207 3.465 density_rs2pw 110 9.6 0.004 0.005 2.971 3.144 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.079 3.087 cp_fm_diag_elpa_base 48 14.0 3.012 3.042 3.077 3.085 fft_wrap_pw1pw2_140 451 13.1 0.577 0.589 2.978 2.990 wfi_extrapolate 11 7.9 0.001 0.001 2.978 2.978 make_images_data 4110 15.4 0.045 0.050 2.372 2.828 hybrid_alltoall_any 4261 16.3 0.109 0.390 2.083 2.768 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.761 2.763 cp_fm_cholesky_invert 11 10.9 2.653 2.659 2.653 2.659 calculate_dm_sparse 110 9.5 0.001 0.001 2.543 2.579 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.457 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.431 2.477 calculate_first_density_matrix 1 7.0 0.000 0.000 2.421 2.423 fft3d_ps 1111 14.6 1.093 1.103 2.401 2.413 grid_collocate_task_list 110 9.6 2.217 2.408 2.217 2.408 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.887 2.388 mp_sum_l 6594 12.7 1.547 2.296 1.547 2.296 mp_irecv_dv 48980 15.7 0.811 2.259 0.811 2.259 potential_pw2rs 110 12.3 0.011 0.011 2.162 2.171 mp_alltoall_d11v 2046 13.8 1.678 1.954 1.678 1.954 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.947 1.949 dbcsr_complete_redistribute 325 12.2 0.327 0.345 1.399 1.856 cp_fm_upper_to_full 70 14.2 1.409 1.778 1.409 1.778 acc_transpose_blocks 16440 15.4 0.075 0.077 1.605 1.748 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.643 1.659 cp_fm_cholesky_decompose 22 10.9 1.597 1.622 1.597 1.622 mp_allgather_i34 2055 14.4 0.465 1.523 0.465 1.523 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.485 1.499 transfer_rs2pw 451 10.6 0.005 0.006 1.273 1.481 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.467 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.920 1.364 mp_waitany 17072 13.8 1.123 1.363 1.123 1.363 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.278 1.288 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.773000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=633.454545, yerr=9.018805 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 741.441536E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.027 67.030 67.030 qs_mol_dyn_low 1 2.0 0.003 0.003 66.812 66.823 qs_forces 11 3.9 0.003 0.003 66.745 66.745 qs_energies 11 4.9 0.002 0.002 63.346 63.350 scf_env_do_scf 11 5.9 0.000 0.001 54.911 54.913 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 43.215 43.216 velocity_verlet 10 3.0 0.001 0.002 37.343 37.345 dbcsr_multiply_generic 2055 12.4 0.113 0.119 31.807 32.015 qs_scf_new_mos 99 7.5 0.001 0.001 28.538 28.644 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.538 28.643 ot_scf_mini 99 9.5 0.002 0.003 26.846 26.949 multiply_cannon 2055 13.4 0.239 0.254 24.563 25.763 multiply_cannon_loop 2055 14.4 1.407 1.485 23.126 23.768 ot_mini 99 10.5 0.001 0.001 15.660 15.796 multiply_cannon_multrec 24660 15.4 4.120 6.801 13.628 15.292 rebuild_ks_matrix 110 8.3 0.000 0.000 12.025 12.135 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.025 12.135 init_scf_loop 11 6.9 0.000 0.000 11.656 11.657 qs_ot_get_derivative 99 11.5 0.001 0.001 11.505 11.614 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.648 10.781 dbcsr_mm_accdrv_process 52304 16.0 8.031 9.879 9.350 10.527 prepare_preconditioner 11 7.9 0.000 0.000 9.833 9.850 make_preconditioner 11 8.9 0.000 0.000 9.833 9.850 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.061 9.503 mp_waitall_1 121746 16.5 4.597 7.015 4.597 7.015 sum_up_and_integrate 110 10.3 0.001 0.002 6.231 6.243 integrate_v_rspace 110 11.3 0.003 0.003 6.205 6.219 qs_ot_get_p 110 10.4 0.001 0.001 5.995 6.140 make_m2s 4110 13.4 0.060 0.063 5.597 5.971 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.879 5.888 calculate_rho_elec 110 8.6 0.078 0.081 5.878 5.888 make_images 4110 14.4 0.578 0.698 5.454 5.823 init_scf_run 11 5.9 0.000 0.001 5.708 5.709 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.707 5.708 cp_fm_upper_to_full 70 14.2 3.350 4.842 3.350 4.842 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.404 4.457 ot_diis_step 99 11.5 0.011 0.011 4.113 4.113 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.091 4.107 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.027 4.093 apply_single 110 13.6 0.000 0.000 4.027 4.093 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.681 3.795 dbcsr_complete_redistribute 325 12.2 0.424 0.492 2.665 3.791 pw_transfer 1331 11.6 0.065 0.074 3.687 3.721 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.581 3.617 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.526 3.526 grid_integrate_task_list 110 12.3 3.293 3.432 3.293 3.432 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.346 3.407 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.151 3.262 hybrid_alltoall_any 4261 16.3 0.122 0.457 2.355 3.216 calculate_dm_sparse 110 9.5 0.001 0.001 3.155 3.194 make_images_data 4110 15.4 0.049 0.053 2.821 3.185 density_rs2pw 110 9.6 0.004 0.004 2.963 3.138 fft_wrap_pw1pw2_140 451 13.1 0.610 0.635 3.066 3.108 wfi_extrapolate 11 7.9 0.001 0.001 3.045 3.045 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.970 2.980 cp_fm_diag_elpa_base 48 14.0 2.820 2.879 2.967 2.978 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.764 2.860 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.840 2.842 mp_alltoall_i22 605 13.7 1.635 2.809 1.635 2.809 acc_transpose_blocks 24660 15.4 0.111 0.114 2.549 2.751 cp_fm_cholesky_invert 11 10.9 2.656 2.664 2.656 2.664 calculate_first_density_matrix 1 7.0 0.000 0.000 2.565 2.569 multiply_cannon_sync_h2d 24660 15.4 2.373 2.482 2.373 2.482 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.442 2.477 fft3d_ps 1111 14.6 1.084 1.112 2.463 2.477 grid_collocate_task_list 110 9.6 2.267 2.415 2.267 2.415 jit_kernel_multiply 8 15.9 0.975 2.364 0.975 2.364 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.229 2.230 potential_pw2rs 110 12.3 0.012 0.013 2.036 2.041 mp_alltoall_d11v 2046 13.8 1.810 2.012 1.810 2.012 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.806 1.840 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.709 1.725 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.706 cp_fm_cholesky_decompose 22 10.9 1.664 1.704 1.664 1.704 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.648 1.661 mp_sum_l 6594 12.7 0.960 1.605 0.960 1.605 acc_transpose_blocks_sync 73980 16.4 1.393 1.573 1.393 1.573 multiply_cannon_metrocomm4 20550 15.4 0.062 0.067 0.843 1.569 mp_irecv_dv 62702 16.1 0.738 1.486 0.738 1.486 mp_allgather_i34 2055 14.4 0.524 1.480 0.524 1.480 transfer_rs2pw 451 10.6 0.005 0.006 1.195 1.392 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.030000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.000000, yerr=12.067989 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 852.398080E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.032 57.642 57.643 qs_mol_dyn_low 1 2.0 0.003 0.003 56.759 56.925 qs_forces 11 3.9 0.003 0.003 56.617 56.618 qs_energies 11 4.9 0.001 0.002 52.980 52.985 scf_env_do_scf 11 5.9 0.000 0.001 44.317 44.317 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.669 36.669 velocity_verlet 10 3.0 0.013 0.074 31.024 31.027 dbcsr_multiply_generic 2055 12.4 0.104 0.109 25.393 25.527 qs_scf_new_mos 99 7.5 0.001 0.001 22.241 22.291 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.241 22.291 multiply_cannon 2055 13.4 0.237 0.261 19.668 21.251 ot_scf_mini 99 9.5 0.002 0.002 20.991 21.009 multiply_cannon_loop 2055 14.4 0.603 0.634 18.372 18.874 ot_mini 99 10.5 0.001 0.001 12.410 12.419 rebuild_ks_matrix 110 8.3 0.000 0.000 11.556 11.572 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.556 11.571 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.275 10.290 multiply_cannon_multrec 8220 15.4 3.617 5.988 8.262 10.120 mp_waitall_1 103326 16.6 6.866 8.997 6.866 8.997 qs_ot_get_derivative 99 11.5 0.001 0.001 8.732 8.750 init_scf_loop 11 6.9 0.000 0.000 7.602 7.603 sum_up_and_integrate 110 10.3 0.001 0.002 6.179 6.197 integrate_v_rspace 110 11.3 0.003 0.004 6.153 6.170 prepare_preconditioner 11 7.9 0.000 0.000 5.954 5.959 make_preconditioner 11 8.9 0.000 0.000 5.954 5.959 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.916 5.930 calculate_rho_elec 110 8.6 0.114 0.114 5.915 5.930 dbcsr_mm_accdrv_process 17442 15.9 3.207 4.419 4.505 5.677 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.517 5.597 init_scf_run 11 5.9 0.000 0.001 5.541 5.541 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.541 5.541 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.435 5.538 qs_ot_get_p 110 10.4 0.001 0.001 4.633 4.648 make_m2s 4110 13.4 0.039 0.040 4.196 4.491 make_images 4110 14.4 0.651 0.718 4.066 4.360 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.775 3.840 apply_single 110 13.6 0.000 0.000 3.775 3.840 pw_transfer 1331 11.6 0.066 0.072 3.796 3.811 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.688 3.707 ot_diis_step 99 11.5 0.012 0.012 3.656 3.656 grid_integrate_task_list 110 12.3 3.374 3.533 3.374 3.533 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.287 3.291 fft_wrap_pw1pw2_140 451 13.1 0.778 0.789 3.195 3.222 density_rs2pw 110 9.6 0.004 0.004 2.897 3.059 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.939 2.940 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.888 2.889 hybrid_alltoall_any 4261 16.3 0.200 0.851 2.260 2.801 cp_fm_cholesky_invert 11 10.9 2.794 2.798 2.794 2.798 calculate_first_density_matrix 1 7.0 0.000 0.000 2.746 2.747 wfi_extrapolate 11 7.9 0.001 0.001 2.701 2.701 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.666 2.667 make_images_data 4110 15.4 0.041 0.047 2.255 2.654 calculate_dm_sparse 110 9.5 0.001 0.001 2.596 2.637 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.524 2.544 grid_collocate_task_list 110 9.6 2.361 2.516 2.361 2.516 multiply_cannon_sync_h2d 8220 15.4 2.386 2.467 2.386 2.467 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 1.343 2.423 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.389 2.396 cp_fm_diag_elpa_base 48 14.0 2.333 2.355 2.387 2.395 fft3d_ps 1111 14.6 1.129 1.146 2.353 2.366 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.053 2.141 mp_sum_l 6594 12.7 0.789 2.063 0.789 2.063 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 1.993 potential_pw2rs 110 12.3 0.015 0.015 1.979 1.984 mp_alltoall_d11v 2046 13.8 1.719 1.982 1.719 1.982 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.876 1.885 jit_kernel_multiply 8 15.6 0.986 1.746 0.986 1.746 cp_fm_cholesky_decompose 22 10.9 1.713 1.727 1.713 1.727 acc_transpose_blocks 8220 15.4 0.038 0.039 1.660 1.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.609 1.612 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.491 1.603 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.550 1.561 mp_allgather_i34 2055 14.4 0.437 1.528 0.437 1.528 dbcsr_complete_redistribute 325 12.2 0.564 0.597 1.427 1.525 transfer_rs2pw 451 10.6 0.005 0.005 1.124 1.312 qs_create_task_list 11 7.9 0.007 0.008 1.211 1.311 generate_qs_task_list 11 8.9 0.372 0.438 1.204 1.304 mp_waitany 9240 13.8 1.065 1.266 1.065 1.266 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.164 1.187 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.643000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=805.727273, yerr=11.552968 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 1.434956E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.059 91.271 91.272 qs_mol_dyn_low 1 2.0 0.003 0.003 90.945 90.959 qs_forces 11 3.9 0.003 0.003 90.553 90.553 qs_energies 11 4.9 0.002 0.002 86.418 86.420 scf_env_do_scf 11 5.9 0.001 0.001 74.444 74.444 velocity_verlet 10 3.0 0.017 0.018 57.262 57.308 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 45.534 45.535 dbcsr_multiply_generic 2055 12.4 0.119 0.125 31.123 31.231 init_scf_loop 11 6.9 0.000 0.000 28.837 28.838 qs_scf_new_mos 99 7.5 0.001 0.001 27.967 28.021 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.966 28.021 prepare_preconditioner 11 7.9 0.000 0.000 26.838 26.846 make_preconditioner 11 8.9 0.000 0.000 26.838 26.846 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.912 26.315 ot_scf_mini 99 9.5 0.002 0.002 26.151 26.201 multiply_cannon 2055 13.4 0.341 0.370 23.592 24.223 multiply_cannon_loop 2055 14.4 0.816 0.829 21.778 22.354 cp_fm_upper_to_full 70 14.2 12.980 18.635 12.980 18.635 ot_mini 99 10.5 0.001 0.001 15.005 15.053 rebuild_ks_matrix 110 8.3 0.000 0.001 13.761 13.813 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.760 13.813 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.494 12.541 dbcsr_complete_redistribute 325 12.2 1.018 1.029 7.513 10.921 multiply_cannon_multrec 8220 15.4 4.054 4.184 10.516 10.680 qs_ot_get_derivative 99 11.5 0.001 0.001 10.292 10.343 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.482 9.887 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.911 9.281 mp_alltoall_i22 605 13.7 5.542 8.970 5.542 8.970 mp_waitall_1 84994 16.7 7.897 8.776 7.897 8.776 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.207 7.244 calculate_rho_elec 110 8.6 0.225 0.225 7.206 7.244 sum_up_and_integrate 110 10.3 0.002 0.002 6.882 6.896 integrate_v_rspace 110 11.3 0.004 0.004 6.854 6.868 dbcsr_mm_accdrv_process 11614 15.7 4.077 5.316 6.313 6.574 init_scf_run 11 5.9 0.000 0.001 6.462 6.462 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.462 6.462 make_m2s 4110 13.4 0.044 0.045 5.414 5.893 qs_ot_get_p 110 10.4 0.001 0.001 5.787 5.845 make_images 4110 14.4 0.891 0.946 5.224 5.702 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.132 5.633 apply_single 110 13.6 0.000 0.000 5.132 5.633 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.185 5.570 cp_fm_cholesky_invert 11 10.9 5.427 5.432 5.427 5.432 pw_transfer 1331 11.6 0.074 0.075 5.066 5.076 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.949 4.959 ot_diis_step 99 11.5 0.015 0.015 4.689 4.689 fft_wrap_pw1pw2_140 451 13.1 1.281 1.286 4.296 4.307 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.146 4.153 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 4.075 4.075 calculate_dm_sparse 110 9.5 0.001 0.001 3.921 3.954 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.184 3.948 grid_integrate_task_list 110 12.3 3.686 3.765 3.686 3.765 density_rs2pw 110 9.6 0.004 0.004 3.648 3.672 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.626 3.627 hybrid_alltoall_any 4261 16.3 0.264 0.572 2.872 3.517 make_images_data 4110 15.4 0.045 0.049 2.810 3.436 wfi_extrapolate 11 7.9 0.001 0.001 3.348 3.348 multiply_cannon_sync_h2d 8220 15.4 3.140 3.166 3.140 3.166 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.028 3.028 cp_fm_diag_elpa_base 48 14.0 2.480 2.686 3.026 3.027 fft3d_ps 1111 14.6 1.299 1.309 2.999 3.007 calculate_first_density_matrix 1 7.0 0.000 0.000 2.998 3.000 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.923 2.926 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.810 2.842 grid_collocate_task_list 110 9.6 2.675 2.698 2.675 2.698 qs_env_update_s_mstruct 11 6.9 0.392 0.399 2.586 2.643 jit_kernel_multiply 10 15.2 2.041 2.571 2.041 2.571 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.408 2.426 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.403 2.419 potential_pw2rs 110 12.3 0.021 0.021 2.353 2.357 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.117 2.193 mp_alltoall_d11v 2046 13.8 2.125 2.173 2.125 2.173 cp_fm_cholesky_decompose 22 10.9 1.998 2.019 1.998 2.019 acc_transpose_blocks 8220 15.4 0.039 0.040 1.754 1.991 qs_create_task_list 11 7.9 0.001 0.001 1.879 1.924 generate_qs_task_list 11 8.9 0.729 0.782 1.878 1.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.869 1.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=91.272000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1289.000000, yerr=68.839735 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/15/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 1.086553E+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 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 632.631296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 57745. MP_Allreduce 11087 796. MP_Sync 86 MP_Alltoall 2210 1812429. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.059 210.132 210.142 qs_mol_dyn_low 1 2.0 0.003 0.004 209.660 209.681 qs_forces 11 3.9 0.005 0.005 209.409 209.410 qs_energies 11 4.9 0.006 0.008 203.769 203.782 scf_env_do_scf 11 5.9 0.001 0.002 186.395 186.399 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 165.490 165.492 dbcsr_multiply_generic 2485 12.5 0.180 0.185 125.958 126.455 qs_scf_new_mos 116 7.6 0.001 0.001 125.784 126.022 qs_scf_loop_do_ot 116 8.6 0.001 0.001 125.784 126.021 velocity_verlet 10 3.0 0.002 0.006 124.182 124.185 ot_scf_mini 116 9.6 0.003 0.003 119.147 119.371 multiply_cannon 2485 13.5 0.239 0.245 101.964 103.660 multiply_cannon_loop 2485 14.5 2.391 2.442 99.743 101.420 ot_mini 116 10.6 0.001 0.001 66.124 66.345 multiply_cannon_multrec 59640 15.5 31.635 33.610 41.880 43.999 qs_ot_get_derivative 116 11.6 0.001 0.001 41.542 41.768 rebuild_ks_matrix 127 8.3 0.001 0.001 33.692 34.074 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.018 33.692 34.074 mp_waitall_1 264810 16.5 29.424 33.038 29.424 33.038 qs_ot_get_p 127 10.4 0.001 0.001 30.994 31.271 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.213 30.531 multiply_cannon_sync_h2d 59640 15.5 26.118 27.990 26.118 27.990 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.175 24.700 apply_single 127 13.6 0.001 0.001 24.175 24.699 qs_ot_p2m_diag 82 11.4 0.078 0.090 24.303 24.372 ot_diis_step 116 11.6 0.007 0.008 24.309 24.310 cp_dbcsr_syevd 82 12.4 0.005 0.005 21.535 21.536 init_scf_loop 11 6.9 0.000 0.000 20.826 20.827 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.572 19.756 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.430 18.466 cp_fm_diag_elpa_base 82 14.4 18.350 18.406 18.426 18.464 multiply_cannon_metrocomm3 59640 15.5 0.116 0.121 16.023 17.994 prepare_preconditioner 11 7.9 0.000 0.000 16.171 16.209 make_preconditioner 11 8.9 0.000 0.000 16.171 16.209 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.402 15.569 make_m2s 4970 13.5 0.105 0.114 13.961 14.393 make_images 4970 14.5 0.395 0.413 13.777 14.219 sum_up_and_integrate 127 10.3 0.002 0.004 14.178 14.192 integrate_v_rspace 127 11.3 0.004 0.004 14.120 14.136 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.438 13.554 calculate_rho_elec 127 8.7 0.045 0.063 13.437 13.554 init_scf_run 11 5.9 0.000 0.001 13.203 13.204 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.203 13.204 dbcsr_mm_accdrv_process 123452 16.2 4.699 4.823 9.806 10.416 mp_sum_l 7884 12.9 8.775 10.093 8.775 10.093 calculate_dm_sparse 127 9.5 0.001 0.001 9.206 9.317 cp_fm_cholesky_invert 11 10.9 9.290 9.298 9.290 9.298 wfi_extrapolate 11 7.9 0.001 0.001 9.192 9.192 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.475 8.634 multiply_cannon_metrocomm1 59640 15.5 0.091 0.095 6.665 8.329 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.020 8.137 pw_transfer 1535 11.6 0.074 0.091 7.831 8.041 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 7.629 7.837 density_rs2pw 127 9.7 0.006 0.007 7.137 7.824 make_images_data 4970 15.5 0.066 0.071 6.830 7.801 grid_integrate_task_list 127 12.3 6.971 7.352 6.971 7.352 hybrid_alltoall_any 5155 16.4 0.294 2.267 5.986 7.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.758 6.771 fft_wrap_pw1pw2_140 519 13.2 1.111 1.156 6.558 6.743 fft3d_ps 1281 14.7 2.178 2.826 5.656 6.019 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.828 6.012 mp_alltoall_d11v 2401 14.1 4.388 5.644 4.388 5.644 grid_collocate_task_list 127 9.7 4.811 5.271 4.811 5.271 potential_pw2rs 127 12.3 0.009 0.010 4.723 4.759 cp_fm_cholesky_decompose 22 10.9 4.696 4.708 4.696 4.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.142000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.454545, yerr=6.386970 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 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 840.122368E+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 1463835059104 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57958. MP_Allreduce 11128 958. MP_Sync 87 MP_Alltoall 1969 5618843. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.065 190.637 190.639 qs_mol_dyn_low 1 2.0 0.005 0.020 190.070 190.109 qs_forces 11 3.9 0.071 0.546 189.896 189.898 qs_energies 11 4.9 0.016 0.038 182.593 182.610 scf_env_do_scf 11 5.9 0.001 0.012 165.527 165.537 scf_env_do_scf_inner_loop 117 6.6 0.003 0.011 132.802 132.805 velocity_verlet 10 3.0 0.002 0.007 118.926 118.930 dbcsr_multiply_generic 2507 12.6 0.189 0.195 98.480 99.744 qs_scf_new_mos 117 7.6 0.001 0.001 94.321 94.829 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.320 94.828 ot_scf_mini 117 9.6 0.004 0.005 89.504 90.107 multiply_cannon 2507 13.6 0.505 0.563 78.386 82.783 multiply_cannon_loop 2507 14.6 1.575 1.645 74.991 77.626 ot_mini 117 10.6 0.001 0.002 50.652 51.183 mp_waitall_1 214728 16.6 24.168 39.254 24.168 39.254 multiply_cannon_multrec 30084 15.6 21.081 26.446 32.326 37.819 rebuild_ks_matrix 128 8.3 0.001 0.001 32.300 32.994 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 32.299 32.993 init_scf_loop 11 6.9 0.000 0.000 32.623 32.625 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.041 29.649 qs_ot_get_derivative 117 11.6 0.001 0.002 28.697 29.297 multiply_cannon_metrocomm3 30084 15.6 0.096 0.101 15.933 28.835 prepare_preconditioner 11 7.9 0.000 0.000 28.289 28.363 make_preconditioner 11 8.9 0.000 0.000 28.289 28.363 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.934 27.480 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.155 23.226 apply_single 128 13.6 0.001 0.001 22.155 23.226 ot_diis_step 117 11.6 0.014 0.017 21.777 21.779 qs_ot_get_p 128 10.4 0.001 0.001 20.875 21.591 multiply_cannon_sync_h2d 30084 15.6 18.097 20.690 18.097 20.690 cp_fm_cholesky_invert 11 10.9 16.480 16.492 16.480 16.492 qs_ot_p2m_diag 83 11.4 0.189 0.217 15.958 15.990 make_m2s 5014 13.6 0.090 0.094 14.045 15.772 make_images 5014 14.6 1.170 1.368 13.835 15.559 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.750 14.751 sum_up_and_integrate 128 10.3 0.002 0.005 13.994 14.021 integrate_v_rspace 128 11.3 0.003 0.005 13.933 13.965 qs_rho_update_rho_low 128 7.7 0.001 0.002 13.306 13.343 calculate_rho_elec 128 8.7 0.087 0.104 13.305 13.341 init_scf_run 11 5.9 0.000 0.001 12.176 12.177 scf_env_initial_rho_setup 11 6.9 0.000 0.002 12.175 12.177 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.606 11.637 cp_fm_diag_elpa_base 83 14.4 11.352 11.435 11.600 11.628 dbcsr_mm_accdrv_process 62242 16.2 5.919 6.948 10.693 11.618 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.199 11.599 multiply_cannon_metrocomm4 27577 15.6 0.105 0.119 3.860 11.305 mp_irecv_dv 69486 16.3 3.654 10.897 3.654 10.897 make_images_data 5014 15.6 0.067 0.077 8.234 10.420 hybrid_alltoall_any 5200 16.5 0.350 1.515 7.008 9.816 pw_transfer 1547 11.6 0.084 0.095 8.534 8.598 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.310 8.377 wfi_extrapolate 11 7.9 0.002 0.006 8.349 8.349 grid_integrate_task_list 128 12.3 7.162 7.515 7.162 7.515 density_rs2pw 128 9.7 0.006 0.007 7.002 7.478 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.666 7.462 fft_wrap_pw1pw2_140 523 13.2 1.214 1.234 7.372 7.450 calculate_dm_sparse 128 9.5 0.001 0.001 7.055 7.244 cp_fm_cholesky_decompose 22 10.9 6.865 6.947 6.865 6.947 mp_sum_l 7950 12.9 4.263 6.432 4.263 6.432 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.155 6.162 fft3d_ps 1291 14.7 2.840 3.022 5.869 5.936 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.262 5.457 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.370 5.451 grid_collocate_task_list 128 9.7 5.014 5.359 5.014 5.359 mp_alltoall_d11v 2415 14.1 4.253 5.047 4.253 5.047 mp_allgather_i34 2507 14.6 1.912 4.935 1.912 4.935 potential_pw2rs 128 12.3 0.016 0.019 4.454 4.465 mp_sum_d 4479 12.1 2.687 4.108 2.687 4.108 dbcsr_complete_redistribute 395 12.7 0.773 0.853 3.202 4.027 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.639000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.000000, yerr=2.215647 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 954.777600E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.035 178.571 178.572 qs_mol_dyn_low 1 2.0 0.003 0.004 178.175 178.197 qs_forces 11 3.9 0.004 0.004 177.994 177.996 qs_energies 11 4.9 0.002 0.003 171.450 171.458 scf_env_do_scf 11 5.9 0.001 0.001 155.425 155.427 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.065 120.066 velocity_verlet 10 3.0 0.001 0.002 113.739 113.744 dbcsr_multiply_generic 2507 12.6 0.180 0.184 82.485 83.562 qs_scf_new_mos 117 7.6 0.001 0.001 82.902 83.320 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.901 83.320 ot_scf_mini 117 9.6 0.003 0.004 78.673 79.120 multiply_cannon 2507 13.6 0.509 0.532 62.855 67.453 multiply_cannon_loop 2507 14.6 1.134 1.210 59.956 63.025 ot_mini 117 10.6 0.001 0.001 42.916 43.343 init_scf_loop 11 6.9 0.000 0.000 35.258 35.259 mp_waitall_1 170520 16.6 24.895 34.183 24.895 34.183 prepare_preconditioner 11 7.9 0.000 0.000 31.252 31.298 make_preconditioner 11 8.9 0.000 0.000 31.251 31.298 rebuild_ks_matrix 128 8.3 0.001 0.001 30.243 30.831 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.242 30.831 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.793 30.317 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.256 27.810 multiply_cannon_multrec 20056 15.6 13.025 16.226 22.943 26.195 multiply_cannon_metrocomm3 20056 15.6 0.062 0.065 15.633 25.038 qs_ot_get_derivative 117 11.6 0.002 0.002 23.200 23.661 qs_ot_get_p 128 10.4 0.001 0.001 21.156 21.671 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.766 20.771 apply_single 128 13.6 0.001 0.001 19.766 20.770 ot_diis_step 117 11.6 0.018 0.018 19.605 19.605 qs_ot_p2m_diag 83 11.4 0.265 0.272 16.810 16.821 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.735 15.736 make_m2s 5014 13.6 0.081 0.085 14.587 15.460 multiply_cannon_sync_h2d 20056 15.6 13.506 15.227 13.506 15.227 make_images 5014 14.6 1.154 1.255 14.353 15.226 cp_fm_cholesky_invert 11 10.9 14.468 14.477 14.468 14.477 sum_up_and_integrate 128 10.3 0.002 0.003 14.039 14.066 integrate_v_rspace 128 11.3 0.003 0.004 13.979 14.002 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.624 13.648 calculate_rho_elec 128 8.7 0.130 0.145 13.624 13.647 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.427 12.447 cp_fm_diag_elpa_base 83 14.4 12.006 12.163 12.423 12.443 init_scf_run 11 5.9 0.000 0.001 10.976 10.976 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.976 10.976 make_images_data 5014 15.6 0.062 0.073 8.657 9.961 dbcsr_mm_accdrv_process 41502 16.2 6.072 6.557 9.377 9.522 multiply_cannon_metrocomm4 17549 15.6 0.066 0.076 3.524 9.510 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.076 9.388 mp_irecv_dv 50230 16.2 3.394 9.245 3.394 9.245 hybrid_alltoall_any 5200 16.5 0.450 2.048 7.559 9.169 pw_transfer 1547 11.6 0.085 0.102 8.752 8.865 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.528 8.646 grid_integrate_task_list 128 12.3 7.285 7.717 7.285 7.717 fft_wrap_pw1pw2_140 523 13.2 1.301 1.337 7.533 7.662 wfi_extrapolate 11 7.9 0.001 0.001 7.509 7.509 density_rs2pw 128 9.7 0.006 0.006 7.000 7.450 cp_fm_upper_to_full 105 14.8 5.858 7.445 5.858 7.445 cp_fm_cholesky_decompose 22 10.9 7.397 7.417 7.397 7.417 dbcsr_complete_redistribute 395 12.7 1.195 1.239 4.828 6.645 calculate_dm_sparse 128 9.5 0.001 0.001 6.280 6.346 fft3d_ps 1291 14.7 2.760 2.984 5.906 5.997 grid_collocate_task_list 128 9.7 5.156 5.680 5.156 5.680 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.504 5.508 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.618 5.428 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.625 5.224 mp_alltoall_d11v 2415 14.1 4.423 4.871 4.423 4.871 mp_sum_l 7950 12.9 3.210 4.720 3.210 4.720 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.514 4.693 potential_pw2rs 128 12.3 0.020 0.022 4.463 4.477 mp_allgather_i34 2507 14.6 1.389 4.313 1.389 4.313 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.439 4.192 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.972 3.999 mp_alltoall_i22 716 14.1 2.021 3.881 2.021 3.881 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.730 3.731 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.572000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=906.818182, yerr=13.224070 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 4.320340E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 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 1.185423E+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 660837893360 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 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 0.028 0.047 186.750 186.754 qs_mol_dyn_low 1 2.0 0.003 0.003 186.351 186.372 qs_forces 11 3.9 0.004 0.004 186.232 186.246 qs_energies 11 4.9 0.002 0.002 179.164 179.174 scf_env_do_scf 11 5.9 0.006 0.131 161.820 161.834 velocity_verlet 10 3.0 0.002 0.002 122.660 122.663 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.469 115.470 dbcsr_multiply_generic 2485 12.5 0.185 0.192 80.408 81.207 qs_scf_new_mos 116 7.6 0.001 0.001 79.742 80.062 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.742 80.061 ot_scf_mini 116 9.6 0.003 0.004 75.198 75.538 multiply_cannon 2485 13.5 0.550 0.591 56.286 58.519 multiply_cannon_loop 2485 14.5 1.805 1.901 52.675 54.803 init_scf_loop 11 6.9 0.000 0.000 46.099 46.100 ot_mini 116 10.6 0.001 0.001 42.456 42.776 prepare_preconditioner 11 7.9 0.000 0.000 42.049 42.076 make_preconditioner 11 8.9 0.000 0.000 42.049 42.076 make_full_inverse_cholesky 11 9.9 0.010 0.022 35.737 40.692 multiply_cannon_multrec 29820 15.5 13.557 18.688 27.317 32.244 rebuild_ks_matrix 127 8.3 0.001 0.001 28.886 29.239 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 28.886 29.239 mp_waitall_1 146592 16.7 16.746 26.905 16.746 26.905 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.057 26.367 qs_ot_get_derivative 116 11.6 0.002 0.002 23.389 23.732 make_m2s 4970 13.5 0.097 0.100 19.751 20.247 make_images 4970 14.5 1.915 2.272 19.443 19.942 qs_ot_get_p 127 10.4 0.001 0.001 19.073 19.396 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.465 19.022 apply_single 127 13.6 0.001 0.001 18.465 19.022 ot_diis_step 116 11.6 0.017 0.018 18.945 18.947 cp_fm_upper_to_full 104 14.8 11.407 16.764 11.407 16.764 cp_fm_cholesky_invert 11 10.9 16.126 16.135 16.126 16.135 multiply_cannon_metrocomm3 29820 15.5 0.049 0.051 6.310 15.600 qs_ot_p2m_diag 82 11.4 0.339 0.385 14.912 14.961 dbcsr_mm_accdrv_process 61748 16.2 9.354 10.228 13.334 13.977 sum_up_and_integrate 127 10.3 0.002 0.003 13.791 13.818 integrate_v_rspace 127 11.3 0.003 0.004 13.731 13.760 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.546 13.594 calculate_rho_elec 127 8.7 0.171 0.188 13.546 13.594 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.528 13.529 dbcsr_complete_redistribute 393 12.7 1.490 1.620 8.892 12.687 make_images_data 4970 15.5 0.066 0.073 10.518 11.699 multiply_cannon_sync_h2d 29820 15.5 10.400 11.599 10.400 11.599 init_scf_run 11 5.9 0.000 0.001 11.455 11.456 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.455 11.456 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.522 11.257 hybrid_alltoall_any 5155 16.4 0.524 2.208 9.504 10.757 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.486 10.499 cp_fm_diag_elpa_base 82 14.4 9.535 9.841 10.480 10.491 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.290 9.951 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.654 9.908 mp_alltoall_i22 712 14.1 5.696 9.511 5.696 9.511 pw_transfer 1535 11.6 0.085 0.100 8.811 8.905 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.588 8.685 grid_integrate_task_list 127 12.3 7.467 7.841 7.467 7.841 fft_wrap_pw1pw2_140 519 13.2 1.432 1.467 7.669 7.775 wfi_extrapolate 11 7.9 0.001 0.001 7.633 7.633 cp_fm_cholesky_decompose 22 10.9 7.493 7.574 7.493 7.574 density_rs2pw 127 9.7 0.006 0.006 6.668 7.141 calculate_dm_sparse 127 9.5 0.001 0.001 6.953 7.058 multiply_cannon_metrocomm4 24850 15.5 0.083 0.093 2.799 6.640 mp_irecv_dv 75445 16.2 2.643 6.366 2.643 6.366 fft3d_ps 1281 14.7 2.831 2.914 5.791 5.862 grid_collocate_task_list 127 9.7 5.246 5.598 5.246 5.598 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.483 5.532 mp_alltoall_d11v 2401 14.1 4.684 4.962 4.684 4.962 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.830 4.926 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.378 4.488 qs_energies_init_hamiltonians 11 5.9 0.003 0.014 4.423 4.424 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.182 4.245 potential_pw2rs 127 12.3 0.023 0.023 4.157 4.168 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.754000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1100.727273, yerr=28.294204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.535558E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108700816 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.068 0.081 169.907 169.915 qs_mol_dyn_low 1 2.0 0.003 0.003 169.263 169.277 qs_forces 11 3.9 0.004 0.004 169.169 169.171 qs_energies 11 4.9 0.025 0.026 161.824 161.828 scf_env_do_scf 11 5.9 0.001 0.013 143.226 143.236 velocity_verlet 10 3.0 0.007 0.008 109.576 109.580 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 108.149 108.150 dbcsr_multiply_generic 2485 12.5 0.180 0.192 72.472 72.880 qs_scf_new_mos 116 7.6 0.001 0.001 71.885 71.984 qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.884 71.983 ot_scf_mini 116 9.6 0.003 0.004 67.506 67.594 multiply_cannon 2485 13.5 0.558 0.603 54.076 57.307 multiply_cannon_loop 2485 14.5 0.800 0.831 50.957 51.900 ot_mini 116 10.6 0.001 0.001 37.615 37.732 init_scf_loop 11 6.9 0.000 0.000 34.917 34.919 mp_waitall_1 124680 16.7 24.711 31.362 24.711 31.362 prepare_preconditioner 11 7.9 0.000 0.000 31.097 31.125 make_preconditioner 11 8.9 0.000 0.000 31.097 31.125 make_full_inverse_cholesky 11 9.9 0.014 0.028 29.023 29.282 rebuild_ks_matrix 127 8.3 0.001 0.001 28.661 28.788 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.660 28.787 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.139 26.257 multiply_cannon_multrec 9940 15.5 10.470 15.886 18.368 23.249 qs_ot_get_derivative 116 11.6 0.001 0.002 20.481 20.578 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.689 20.272 cp_fm_cholesky_invert 11 10.9 17.749 17.754 17.749 17.754 qs_ot_get_p 127 10.4 0.001 0.001 17.291 17.419 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.211 17.380 apply_single 127 13.6 0.001 0.001 17.210 17.380 ot_diis_step 116 11.6 0.019 0.020 17.062 17.062 make_m2s 4970 13.5 0.066 0.071 14.584 15.545 make_images 4970 14.5 2.158 2.588 14.279 15.234 sum_up_and_integrate 127 10.3 0.002 0.002 13.946 14.000 integrate_v_rspace 127 11.3 0.004 0.004 13.886 13.942 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.830 13.868 calculate_rho_elec 127 8.7 0.254 0.265 13.830 13.868 qs_ot_p2m_diag 82 11.4 0.490 0.496 13.552 13.568 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.399 12.400 init_scf_run 11 5.9 0.000 0.001 11.552 11.552 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.551 11.552 multiply_cannon_sync_h2d 9940 15.5 10.612 11.268 10.612 11.268 make_images_data 4970 15.5 0.055 0.063 8.351 9.794 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.551 9.561 cp_fm_diag_elpa_base 82 14.4 9.307 9.395 9.544 9.554 hybrid_alltoall_any 5155 16.4 0.836 3.752 8.166 9.383 pw_transfer 1535 11.6 0.084 0.092 9.182 9.208 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.961 8.993 dbcsr_mm_accdrv_process 20590 16.1 3.292 4.343 7.551 8.271 grid_integrate_task_list 127 12.3 7.730 8.103 7.730 8.103 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.936 8.008 fft_wrap_pw1pw2_140 519 13.2 1.789 1.825 7.943 7.979 cp_fm_cholesky_decompose 22 10.9 7.730 7.835 7.730 7.835 multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 4.436 7.590 wfi_extrapolate 11 7.9 0.001 0.001 7.262 7.262 density_rs2pw 127 9.7 0.005 0.006 6.603 6.859 calculate_dm_sparse 127 9.5 0.001 0.001 6.133 6.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.780 5.793 fft3d_ps 1281 14.7 2.746 2.813 5.717 5.774 grid_collocate_task_list 127 9.7 5.527 5.745 5.527 5.745 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.870 5.674 dbcsr_complete_redistribute 393 12.7 2.106 2.145 5.178 5.601 mp_irecv_dv 28618 15.9 1.829 5.586 1.829 5.586 qs_energies_init_hamiltonians 11 5.9 0.012 0.016 5.470 5.470 mp_alltoall_d11v 2401 14.1 4.503 4.889 4.503 4.889 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.698 4.731 mp_allgather_i34 2485 14.5 1.311 4.597 1.311 4.597 potential_pw2rs 127 12.3 0.026 0.026 4.184 4.192 calculate_first_density_matrix 1 7.0 0.000 0.000 4.049 4.052 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.574 3.868 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.674 3.761 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.349 3.678 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.611 3.666 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.426 3.545 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.420 3.432 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.915000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1444.090909, yerr=36.352953 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.224756E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59136. MP_Allreduce 11082 1503. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.055 293.640 293.648 qs_mol_dyn_low 1 2.0 0.003 0.004 293.039 293.062 qs_forces 11 3.9 0.004 0.005 292.741 292.743 qs_energies 11 4.9 0.002 0.003 283.872 283.879 scf_env_do_scf 11 5.9 0.003 0.019 260.271 260.278 velocity_verlet 10 3.0 0.211 0.212 211.744 211.751 scf_env_do_scf_inner_loop 117 6.6 0.004 0.010 134.831 134.833 init_scf_loop 11 6.9 0.000 0.000 125.149 125.150 prepare_preconditioner 11 7.9 0.000 0.000 120.289 120.310 make_preconditioner 11 8.9 0.000 0.000 120.289 120.310 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.303 117.437 qs_scf_new_mos 117 7.6 0.001 0.001 91.308 91.409 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.307 91.408 ot_scf_mini 117 9.6 0.004 0.004 86.397 86.444 dbcsr_multiply_generic 2507 12.6 0.212 0.224 82.828 83.323 cp_fm_upper_to_full 105 14.8 53.519 76.474 53.519 76.474 multiply_cannon 2507 13.6 0.682 0.737 59.813 60.912 multiply_cannon_loop 2507 14.6 1.044 1.066 55.781 57.180 ot_mini 117 10.6 0.001 0.001 44.703 44.747 dbcsr_complete_redistribute 395 12.7 4.421 4.460 30.399 43.351 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.881 39.796 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.943 36.758 mp_alltoall_i22 716 14.1 21.720 34.499 21.720 34.499 rebuild_ks_matrix 128 8.3 0.001 0.001 33.996 34.035 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 33.995 34.034 cp_fm_cholesky_invert 11 10.9 33.612 33.619 33.612 33.619 mp_waitall_1 103674 16.8 28.345 32.734 28.345 32.734 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.579 31.620 qs_ot_get_p 128 10.4 0.001 0.001 26.535 26.609 qs_ot_get_derivative 117 11.6 0.002 0.002 24.978 25.023 qs_ot_p2m_diag 83 11.4 0.879 0.885 22.383 22.415 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 19.427 20.785 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.557 20.559 make_m2s 5014 13.6 0.078 0.079 18.353 19.823 ot_diis_step 117 11.6 0.022 0.022 19.693 19.693 make_images 5014 14.6 3.072 3.265 17.870 19.337 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.016 19.140 apply_single 128 13.6 0.001 0.001 19.015 19.140 multiply_cannon_multrec 10028 15.6 10.365 12.217 18.431 18.515 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.299 17.299 cp_fm_diag_elpa_base 83 14.4 12.860 14.416 17.294 17.295 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.523 16.536 calculate_rho_elec 128 8.7 0.481 0.481 16.523 16.535 sum_up_and_integrate 128 10.3 0.002 0.002 16.097 16.188 integrate_v_rspace 128 11.3 0.005 0.005 16.035 16.125 multiply_cannon_sync_h2d 10028 15.6 14.320 14.347 14.320 14.347 init_scf_run 11 5.9 0.000 0.001 13.186 13.187 scf_env_initial_rho_setup 11 6.9 0.000 0.000 13.186 13.187 hybrid_alltoall_any 5200 16.5 1.318 3.070 10.351 12.485 make_images_data 5014 15.6 0.065 0.071 10.195 12.375 pw_transfer 1547 11.6 0.095 0.095 11.418 11.425 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.179 11.186 fft_wrap_pw1pw2_140 523 13.2 3.044 3.098 9.940 9.948 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.868 9.904 dbcsr_mm_accdrv_process 20762 16.1 4.322 6.228 7.814 9.726 cp_fm_cholesky_decompose 22 10.9 9.056 9.075 9.056 9.075 wfi_extrapolate 11 7.9 0.001 0.001 9.054 9.054 grid_integrate_task_list 128 12.3 8.560 8.738 8.560 8.738 qs_energies_init_hamiltonians 11 5.9 0.004 0.012 8.230 8.231 density_rs2pw 128 9.7 0.005 0.005 7.531 7.579 calculate_dm_sparse 128 9.5 0.001 0.001 7.048 7.142 mp_alltoall_d11v 2415 14.1 6.985 7.104 6.985 7.104 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.840 6.875 grid_collocate_task_list 128 9.7 6.416 6.491 6.416 6.491 fft3d_ps 1291 14.7 2.851 2.858 6.427 6.457 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.203 6.270 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=293.648000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2898.727273, yerr=169.726567 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 1.260032E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.041 86.091 86.092 qs_energies 1 2.0 0.000 0.000 85.315 85.321 ls_scf 1 3.0 0.000 0.000 83.891 83.897 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.621 72.787 multiply_cannon 111 7.7 0.018 0.020 55.819 56.899 multiply_cannon_loop 111 8.7 0.227 0.241 52.406 53.673 ls_scf_main 1 4.0 0.000 0.000 52.328 52.328 density_matrix_trs4 2 5.0 0.002 0.003 46.808 46.888 ls_scf_init_scf 1 4.0 0.000 0.000 28.533 28.534 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.182 27.232 mp_waitall_1 11031 10.9 22.581 25.594 22.581 25.594 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.991 25.009 multiply_cannon_multrec 2664 9.7 8.142 8.917 15.523 17.300 multiply_cannon_sync_h2d 2664 9.7 13.476 14.846 13.476 14.846 make_m2s 222 7.7 0.009 0.011 13.179 13.715 make_images 222 8.7 0.098 0.108 13.156 13.696 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.724 12.739 make_images_data 222 9.7 0.004 0.005 7.730 8.364 hybrid_alltoall_any 227 10.6 0.215 1.843 6.705 8.222 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.460 8.081 dbcsr_mm_accdrv_process 4760 10.4 0.590 0.691 7.001 7.966 dbcsr_mm_accdrv_process_sort 4760 11.4 6.207 7.076 6.207 7.076 calculate_norms 4752 9.8 5.502 6.094 5.502 6.094 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.026 5.136 mp_sum_l 887 5.1 3.089 4.342 3.089 4.342 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.071 3.673 mp_irecv_dv 6231 10.9 2.053 3.643 2.053 3.643 make_images_sizes 222 9.7 0.000 0.000 0.758 3.630 mp_alltoall_i44 222 10.7 0.758 3.630 0.758 3.630 arnoldi_extremal 4 6.8 0.000 0.000 3.240 3.260 arnoldi_normal_ev 4 7.8 0.001 0.002 3.240 3.259 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.323 3.236 build_subspace 16 8.4 0.009 0.012 3.152 3.154 ls_scf_post 1 4.0 0.000 0.000 3.030 3.035 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.893 dbcsr_special_finalize 555 9.7 0.005 0.006 2.336 2.717 dbcsr_merge_single_wm 555 10.7 0.455 0.599 2.328 2.708 make_images_pack 222 9.7 2.208 2.620 2.210 2.622 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.328 2.578 dbcsr_sort_data 658 11.4 2.131 2.471 2.131 2.471 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.467 2.069 2.468 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.288 2.359 buffer_matrices_ensure_size 222 8.7 1.750 2.073 1.750 2.073 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.760 1.761 rebuild_ks_matrix 3 7.3 0.000 0.000 1.750 1.752 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.750 1.751 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.092000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 2.145808E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.579 0.651 90.562 90.563 qs_energies 1 2.0 0.002 0.016 89.073 89.101 ls_scf 1 3.0 0.000 0.001 87.723 87.738 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.790 74.120 multiply_cannon 111 7.7 0.032 0.051 52.677 56.788 ls_scf_main 1 4.0 0.024 0.208 54.298 54.304 multiply_cannon_loop 111 8.7 0.135 0.146 49.870 52.797 density_matrix_trs4 2 5.0 0.002 0.009 48.491 48.730 ls_scf_init_scf 1 4.0 0.000 0.001 29.740 29.741 mp_waitall_1 9105 10.9 20.437 28.813 20.437 28.813 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.536 28.628 multiply_cannon_multrec 1332 9.7 13.368 17.056 22.705 27.505 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.054 26.064 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.400 19.885 make_m2s 222 7.7 0.006 0.007 14.842 15.424 make_images 222 8.7 1.371 1.693 14.811 15.394 dbcsr_mm_accdrv_process 4041 10.4 0.333 0.612 8.936 10.452 dbcsr_mm_accdrv_process_sort 4041 11.4 8.411 9.916 8.411 9.916 make_images_data 222 9.7 0.004 0.005 8.572 9.447 hybrid_alltoall_any 227 10.6 0.542 2.548 7.984 9.301 mp_sum_l 887 5.1 4.795 7.876 4.795 7.876 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.221 7.737 mp_irecv_dv 3311 11.0 3.201 7.676 3.201 7.676 calculate_norms 2376 9.8 6.063 6.785 6.063 6.785 multiply_cannon_sync_h2d 1332 9.7 4.872 6.737 4.872 6.737 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.506 6.184 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.053 5.276 arnoldi_extremal 4 6.8 0.000 0.000 4.588 4.609 arnoldi_normal_ev 4 7.8 0.001 0.004 4.588 4.609 build_subspace 16 8.4 0.014 0.021 4.339 4.342 ls_scf_post 1 4.0 0.002 0.014 3.685 3.700 ls_scf_store_result 1 5.0 0.000 0.000 3.386 3.507 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.134 3.356 dbcsr_matrix_vector_mult_local 304 10.0 2.750 3.227 2.752 3.229 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.114 3.084 mp_allgather_i34 111 8.7 0.795 3.017 0.795 3.017 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.696 2.805 dbcsr_data_new 4174 10.1 2.118 2.403 2.118 2.403 make_images_pack 222 9.7 1.819 2.119 1.821 2.121 dbcsr_sort_data 436 11.2 1.830 2.034 1.830 2.034 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.865 1.867 rebuild_ks_matrix 3 7.3 0.000 0.000 1.853 1.855 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.853 1.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.563000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 2.934141E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.063 94.287 94.288 qs_energies 1 2.0 0.000 0.001 93.532 93.535 ls_scf 1 3.0 0.000 0.001 91.528 91.533 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.853 76.277 ls_scf_main 1 4.0 0.032 0.271 57.198 57.202 multiply_cannon 111 7.7 0.042 0.082 52.238 55.924 multiply_cannon_loop 111 8.7 0.117 0.130 49.464 53.951 density_matrix_trs4 2 5.0 0.030 0.263 51.273 51.468 mp_waitall_1 7281 11.0 23.741 33.875 23.741 33.875 ls_scf_init_scf 1 4.0 0.000 0.002 30.391 30.394 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.112 29.206 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.776 26.787 multiply_cannon_multrec 888 9.7 12.625 15.292 21.204 24.456 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.245 23.620 make_m2s 222 7.7 0.006 0.007 16.475 17.217 make_images 222 8.7 1.581 1.858 16.437 17.176 make_images_data 222 9.7 0.004 0.004 9.542 10.741 hybrid_alltoall_any 227 10.6 0.642 2.949 9.079 10.406 dbcsr_mm_accdrv_process 3754 10.4 0.311 0.491 8.096 9.326 mp_sum_l 887 5.1 5.454 9.185 5.454 9.185 dbcsr_mm_accdrv_process_sort 3754 11.4 7.661 8.835 7.661 8.835 multiply_cannon_sync_h2d 888 9.7 6.117 7.742 6.117 7.742 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.503 7.298 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.599 7.280 mp_irecv_dv 2335 11.1 2.487 7.237 2.487 7.237 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.031 7.171 arnoldi_extremal 4 6.8 0.000 0.000 5.063 5.077 arnoldi_normal_ev 4 7.8 0.001 0.005 5.063 5.077 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.763 4.993 calculate_norms 1584 9.8 4.335 4.796 4.335 4.796 build_subspace 16 8.4 0.014 0.020 4.770 4.777 ls_scf_post 1 4.0 0.000 0.001 3.940 3.945 mp_allgather_i34 111 8.7 0.888 3.811 0.888 3.811 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.439 3.776 dbcsr_matrix_vector_mult_local 304 10.0 3.032 3.616 3.034 3.618 ls_scf_store_result 1 5.0 0.000 0.000 3.387 3.482 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.832 2.927 dbcsr_data_new 4116 9.9 2.109 2.460 2.109 2.460 make_images_sizes 222 9.7 0.000 0.000 1.121 2.351 mp_alltoall_i44 222 10.7 1.120 2.351 1.120 2.351 dbcsr_sort_data 325 11.1 1.870 2.129 1.870 2.129 qs_energies_init_hamiltonians 1 3.0 0.085 0.136 1.995 1.995 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.958 1.960 rebuild_ks_matrix 3 7.3 0.000 0.000 1.940 1.942 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.940 1.942 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.288000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2246.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 3.304542E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.081 98.602 98.603 qs_energies 1 2.0 0.000 0.000 97.944 97.949 ls_scf 1 3.0 0.000 0.000 95.754 95.760 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.161 79.417 ls_scf_main 1 4.0 0.000 0.000 59.453 59.459 multiply_cannon 111 7.7 0.042 0.096 51.891 56.357 density_matrix_trs4 2 5.0 0.002 0.003 53.324 53.460 multiply_cannon_loop 111 8.7 0.153 0.167 46.893 50.556 ls_scf_init_scf 1 4.0 0.000 0.000 32.661 32.664 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.447 31.524 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.978 28.990 mp_waitall_1 6369 11.0 23.017 28.835 23.017 28.835 multiply_cannon_multrec 1332 9.7 14.087 17.128 22.006 25.333 make_m2s 222 7.7 0.007 0.008 21.243 22.671 make_images 222 8.7 3.137 3.600 21.192 22.622 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.408 17.572 make_images_data 222 9.7 0.004 0.004 11.869 13.502 hybrid_alltoall_any 227 10.6 0.796 3.782 11.210 12.919 dbcsr_mm_accdrv_process 3641 10.4 0.299 0.489 7.544 9.044 mp_sum_l 887 5.1 4.441 8.583 4.441 8.583 dbcsr_mm_accdrv_process_sort 3641 11.4 7.098 8.550 7.098 8.550 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.417 6.862 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.101 6.228 mp_irecv_dv 3229 10.9 2.076 6.139 2.076 6.139 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.567 6.055 multiply_cannon_sync_h2d 1332 9.7 5.525 6.026 5.525 6.026 arnoldi_extremal 4 6.8 0.000 0.000 5.246 5.257 arnoldi_normal_ev 4 7.8 0.001 0.005 5.245 5.257 build_subspace 16 8.4 0.014 0.021 4.913 4.919 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.571 4.738 calculate_norms 2376 9.8 4.189 4.498 4.189 4.498 mp_allgather_i34 111 8.7 2.117 4.366 2.117 4.366 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.627 3.919 dbcsr_matrix_vector_mult_local 304 10.0 3.215 3.718 3.217 3.720 ls_scf_post 1 4.0 0.000 0.000 3.639 3.645 dbcsr_sort_data 658 11.4 3.060 3.466 3.060 3.466 dbcsr_special_finalize 555 9.7 0.006 0.007 2.800 3.207 dbcsr_merge_single_wm 555 10.7 0.536 0.659 2.792 3.198 ls_scf_store_result 1 5.0 0.000 0.000 3.021 3.104 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.006 3.049 dbcsr_data_release 10477 10.7 1.592 2.463 1.592 2.463 qs_energies_init_hamiltonians 1 3.0 0.060 0.071 2.180 2.180 dbcsr_finalize 304 7.8 0.049 0.061 1.806 2.011 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.603000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2723.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 4.758352E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.076 92.602 92.602 qs_energies 1 2.0 0.000 0.000 91.804 91.808 ls_scf 1 3.0 0.000 0.000 89.445 89.448 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.077 71.312 ls_scf_main 1 4.0 0.000 0.000 56.837 56.838 multiply_cannon 111 7.7 0.106 0.211 52.774 55.847 multiply_cannon_loop 111 8.7 0.088 0.095 50.147 51.501 density_matrix_trs4 2 5.0 0.002 0.003 49.916 49.980 ls_scf_init_scf 1 4.0 0.000 0.000 29.218 29.220 mp_waitall_1 5436 11.0 24.895 28.934 24.895 28.934 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.991 28.018 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.905 25.919 multiply_cannon_multrec 444 9.7 13.621 16.257 20.692 22.016 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.048 15.917 make_m2s 222 7.7 0.005 0.005 13.661 14.629 make_images 222 8.7 2.039 2.486 13.593 14.560 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.210 13.831 hybrid_alltoall_any 227 10.6 0.801 3.828 8.247 9.910 make_images_data 222 9.7 0.003 0.004 8.454 9.842 multiply_cannon_sync_h2d 444 9.7 6.711 8.176 6.711 8.176 dbcsr_mm_accdrv_process 3003 10.4 0.341 0.403 6.765 7.881 dbcsr_mm_accdrv_process_sort 3003 11.4 6.401 7.478 6.401 7.478 arnoldi_extremal 4 6.8 0.000 0.000 5.830 5.845 arnoldi_normal_ev 4 7.8 0.001 0.005 5.830 5.845 build_subspace 16 8.4 0.015 0.020 5.419 5.425 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.379 4.573 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.193 4.367 dbcsr_matrix_vector_mult_local 304 10.0 3.727 4.158 3.729 4.160 mp_sum_l 887 5.1 2.638 4.043 2.638 4.043 mp_allgather_i34 111 8.7 1.180 3.802 1.180 3.802 calculate_norms 792 9.8 3.591 3.703 3.591 3.703 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.555 3.693 mp_irecv_dv 1241 11.2 1.541 3.646 1.541 3.646 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.504 3.574 ls_scf_post 1 4.0 0.000 0.000 3.389 3.393 make_images_sizes 222 9.7 0.000 0.000 0.825 3.285 mp_alltoall_i44 222 10.7 0.824 3.285 0.824 3.285 ls_scf_store_result 1 5.0 0.000 0.000 3.174 3.212 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.882 3.205 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.343 2.343 dbcsr_finalize 304 7.8 0.062 0.077 2.194 2.266 dbcsr_data_new 4608 9.7 1.790 2.174 1.790 2.174 dbcsr_merge_all 275 8.9 0.479 0.533 2.052 2.113 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.010 2.011 rebuild_ks_matrix 3 7.3 0.000 0.000 1.977 1.978 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.977 1.978 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.602000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3795.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_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 8.860549E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.125 0.154 106.194 106.195 qs_energies 1 2.0 0.000 0.000 103.874 103.876 ls_scf 1 3.0 0.000 0.000 100.891 100.894 dbcsr_multiply_generic 111 6.7 0.023 0.027 74.365 74.509 ls_scf_main 1 4.0 0.000 0.000 63.118 63.118 density_matrix_trs4 2 5.0 0.002 0.003 54.184 54.250 multiply_cannon 111 7.7 0.453 0.527 48.392 50.324 multiply_cannon_loop 111 8.7 0.100 0.112 45.123 45.706 ls_scf_init_scf 1 4.0 0.000 0.000 33.765 33.765 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.275 32.295 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.576 29.582 mp_waitall_1 4527 11.1 21.094 24.877 21.094 24.877 make_m2s 222 7.7 0.005 0.005 22.272 23.340 make_images 222 8.7 3.572 3.872 22.164 23.231 multiply_cannon_multrec 444 9.7 17.901 18.457 22.545 23.121 hybrid_alltoall_any 227 10.6 1.652 3.613 12.465 15.215 make_images_data 222 9.7 0.003 0.004 12.652 14.765 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.862 10.213 multiply_cannon_sync_h2d 444 9.7 8.787 8.839 8.787 8.839 arnoldi_extremal 4 6.8 0.000 0.000 7.470 7.480 arnoldi_normal_ev 4 7.8 0.003 0.009 7.470 7.480 build_subspace 16 8.4 0.026 0.036 6.888 6.897 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.542 5.702 dbcsr_matrix_vector_mult_local 304 10.0 5.123 5.437 5.125 5.439 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.062 5.156 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.856 5.109 dbcsr_mm_accdrv_process 1814 10.4 0.291 0.349 4.462 4.597 dbcsr_mm_accdrv_process_sort 1814 11.4 4.126 4.265 4.126 4.265 ls_scf_post 1 4.0 0.000 0.000 4.009 4.011 make_images_sizes 222 9.7 0.000 0.000 1.494 3.626 mp_alltoall_i44 222 10.7 1.493 3.626 1.493 3.626 ls_scf_store_result 1 5.0 0.000 0.000 3.470 3.507 mp_allgather_i34 111 8.7 1.092 3.439 1.092 3.439 calculate_norms 792 9.8 3.236 3.273 3.236 3.273 dbcsr_finalize 304 7.8 0.082 0.089 3.073 3.164 qs_energies_init_hamiltonians 1 3.0 0.004 0.013 2.952 2.952 dbcsr_merge_all 275 8.9 0.885 0.918 2.859 2.944 dbcsr_complete_redistribute 5 7.6 1.420 1.465 2.722 2.831 dbcsr_sort_data 325 11.1 2.438 2.499 2.438 2.499 matrix_ls_to_qs 2 6.0 0.000 0.000 2.388 2.495 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.387 2.389 dbcsr_data_new 6591 9.6 1.845 2.367 1.845 2.367 rebuild_ks_matrix 3 7.3 0.000 0.000 2.319 2.321 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.319 2.321 dbcsr_new_transposed 4 7.5 0.241 0.250 2.263 2.273 dbcsr_frobenius_norm 74 6.6 2.055 2.137 2.198 2.229 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.125 2.204 dbcsr_data_release 12724 10.6 1.972 2.197 1.972 2.197 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.195000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7059.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/baebecffbc2d700b51de9f3f371e3e04ef6ef62e_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.002496E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4805894. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.276 246.993 247.006 qs_mol_dyn_low 1 2.0 0.003 0.024 245.504 245.583 qs_forces 5 3.8 0.005 0.010 245.416 245.418 qs_energies 5 4.8 0.007 0.035 242.205 242.235 scf_env_do_scf 5 5.8 0.001 0.025 225.268 225.272 scf_env_do_scf_inner_loop 105 6.6 0.004 0.038 195.802 195.820 qs_scf_new_mos 105 7.6 0.000 0.001 151.208 151.537 qs_scf_loop_do_ot 105 8.6 0.001 0.009 151.208 151.536 ot_scf_mini 105 9.6 0.003 0.005 141.044 141.257 dbcsr_multiply_generic 1445 12.2 0.127 0.138 136.562 137.382 multiply_cannon 1445 13.2 0.295 0.339 116.218 118.276 multiply_cannon_loop 1445 14.2 2.864 3.019 114.182 116.279 velocity_verlet 4 3.0 0.002 0.008 111.165 111.166 ot_mini 105 10.6 0.001 0.001 61.013 61.129 qs_ot_get_p 112 10.4 0.001 0.001 49.549 49.812 multiply_cannon_multrec 69360 15.2 29.653 34.567 39.973 44.834 mp_waitall_1 488190 16.1 36.438 44.194 36.438 44.194 qs_ot_get_derivative 55 11.6 0.001 0.001 39.130 39.271 qs_ot_p2m_diag 40 11.0 0.020 0.035 38.040 38.121 multiply_cannon_metrocomm3 69360 15.2 0.201 0.212 25.857 34.824 cp_dbcsr_syevd 40 12.0 0.002 0.002 34.651 34.653 multiply_cannon_sync_h2d 69360 15.2 29.117 33.158 29.117 33.158 rebuild_ks_matrix 110 8.4 0.000 0.000 30.578 30.752 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.013 30.578 30.751 init_scf_loop 7 6.6 0.002 0.054 29.428 29.431 cp_fm_syevd 40 13.0 0.000 0.000 29.124 29.279 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.051 28.208 prepare_preconditioner 7 7.6 0.000 0.000 24.092 24.122 make_preconditioner 7 8.6 0.002 0.051 24.092 24.122 cp_fm_redistribute_end 40 14.0 12.086 24.102 12.093 24.105 cp_fm_syevd_base 40 14.0 12.002 24.017 12.002 24.017 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.083 23.310 apply_single 62 13.6 0.000 0.000 23.083 23.310 ot_new_cg_direction 55 11.6 0.001 0.001 21.083 21.084 qs_rho_update_rho_low 110 7.6 0.001 0.001 20.403 20.879 calculate_rho_elec 110 8.6 0.030 0.032 20.402 20.879 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.857 15.915 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.148 15.320 density_rs2pw 110 9.6 0.005 0.007 14.335 14.787 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.137 14.223 init_scf_run 5 5.8 0.000 0.001 13.735 13.736 scf_env_initial_rho_setup 5 6.8 0.000 0.001 13.735 13.736 mp_sum_l 4764 12.2 12.672 13.498 12.672 13.498 pw_transfer 1645 12.4 0.080 0.099 12.081 12.366 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.942 12.230 calculate_dm_sparse 110 9.5 0.000 0.001 11.829 12.096 transfer_rs2pw 445 10.6 0.007 0.008 10.967 11.504 dbcsr_mm_accdrv_process 154766 15.8 6.224 6.413 10.187 10.971 cp_fm_cholesky_invert 7 10.6 10.827 10.838 10.827 10.838 fft_wrap_pw1pw2_240 915 15.0 1.149 1.239 10.413 10.694 qs_vxc_create 110 10.4 0.003 0.014 10.621 10.658 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.585 10.657 check_diag 80 13.5 8.595 8.887 10.048 10.204 sum_up_and_integrate 60 10.3 0.001 0.002 9.918 9.931 integrate_v_rspace 60 11.3 0.002 0.002 9.901 9.914 multiply_cannon_metrocomm1 69360 15.2 0.094 0.101 4.744 9.559 acc_transpose_blocks 69360 15.2 0.345 0.372 8.522 9.105 fft3d_pb 915 16.0 2.398 2.611 8.597 8.844 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.012 8.603 8.622 calculate_first_density_matrix 1 7.0 0.000 0.007 8.591 8.607 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 8.126 8.179 make_full_single_inverse 7 9.6 0.002 0.068 7.933 7.964 make_m2s 2890 13.2 0.079 0.088 7.251 7.841 make_images 2890 14.2 0.241 0.260 7.144 7.733 xc_rho_set_and_dset_create 110 12.4 0.079 0.165 7.391 7.680 xc_vxc_pw_create 60 11.3 0.039 0.067 7.127 7.164 xc_pw_derive 510 13.4 0.005 0.007 6.344 6.416 acc_transpose_blocks_kernels 69360 16.2 0.850 0.891 5.766 6.221 potential_pw2rs 60 12.3 0.003 0.003 5.999 6.045 mp_alltoall_z22v 2340 17.7 5.637 5.977 5.637 5.977 transfer_rs2pw_30 110 11.6 1.283 1.352 5.180 5.642 jit_kernel_transpose 5 15.0 4.916 5.354 4.916 5.354 mp_sendrecv_dv 168740 12.6 4.908 5.140 4.908 5.140 mp_waitany 7680 13.5 4.517 5.074 4.517 5.074 multiply_cannon_metrocomm4 67915 15.2 0.185 0.208 2.023 5.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=247.006000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: baebecffbc2d700b51de9f3f371e3e04ef6ef62e Summary: empty Status: OK