=== 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: edd4516f21e906c8b61ea482e109fdec03b276f6 ################# 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, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # 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: 21.06.2023 # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/01 job id: 48251243 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/02 job id: 48251244 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/03 job id: 48251245 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/04 job id: 48251247 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/05 job id: 48251248 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/06 job id: 48251249 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/07 job id: 48251250 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/08 job id: 48251251 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/09 job id: 48251252 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/10 job id: 48251253 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/11 job id: 48251254 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/12 job id: 48251255 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/13 job id: 48251256 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/14 job id: 48251257 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/15 job id: 48251258 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/16 job id: 48251259 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/17 job id: 48251261 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/18 job id: 48251262 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/19 job id: 48251263 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/20 job id: 48251264 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/21 job id: 48251265 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/22 job id: 48251266 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/23 job id: 48251267 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/24 job id: 48251268 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/25 job id: 48251269 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/26 job id: 48251271 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/27 job id: 48251272 --- 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/edd4516f21e906c8b61ea482e109fdec03b276f6_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 0.024 0.034 137.028 137.029 farming_run 1 2.0 136.523 136.525 136.991 136.994 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.489400E+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 0.009 0.029 116.520 116.520 qs_energies 1 2.0 0.000 0.000 116.297 116.301 mp2_main 1 3.0 0.000 0.000 113.777 113.781 mp2_gpw_main 1 4.0 0.028 0.034 112.662 112.666 mp2_ri_gpw_compute_in 1 5.0 0.173 0.192 93.279 93.772 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.960 55.453 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 41.352 46.576 get_2c_integrals 1 6.0 0.008 0.009 37.296 38.126 integrate_v_rspace 273 8.0 0.439 0.456 24.743 29.793 pw_transfer 6555 10.6 0.379 0.411 27.419 27.829 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.029 26.497 grid_integrate_task_list 273 9.0 20.552 26.090 20.552 26.090 fft_wrap_pw1pw2_100 2178 12.4 1.193 1.367 23.540 24.014 compute_2c_integrals 1 7.0 0.003 0.005 19.691 19.692 rpa_ri_compute_en 1 5.0 0.020 0.022 19.264 19.516 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.929 19.356 mp2_eri_2c_integrate_gpw 1 9.0 2.355 2.420 18.926 19.352 cp_fm_cholesky_decompose 12 8.2 17.699 18.547 17.699 18.547 cholesky_decomp 1 7.0 0.000 0.000 16.448 17.299 fft3d_s 5443 13.4 16.164 16.614 16.186 16.636 ao_to_mo_and_store_B_mult_1 272 7.0 10.770 15.322 10.770 15.322 calculate_wavefunction 272 8.0 5.426 5.602 12.513 13.179 rpa_num_int 1 6.0 0.000 0.002 10.835 10.835 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.819 10.830 calc_mat_Q 8 8.0 0.000 0.000 9.542 9.625 contract_S_to_Q 8 9.0 0.000 0.000 8.962 9.045 calc_potential_gpw 544 9.5 0.005 0.006 8.304 8.712 parallel_gemm_fm 14 9.1 0.000 0.000 8.558 8.649 parallel_gemm_fm_cosma 14 10.1 8.558 8.649 8.558 8.649 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.250 8.529 potential_pw2rs 545 10.0 0.107 0.109 7.694 8.287 create_integ_mat 1 6.0 0.022 0.028 7.843 7.843 collocate_single_gaussian 272 10.0 0.040 0.042 7.503 7.751 array2fm 1 7.0 0.000 0.000 6.733 7.173 pw_scatter_s 2720 13.7 4.408 4.598 4.408 4.598 pw_gather_s 2722 13.2 3.845 4.181 3.845 4.181 array2fm_buffer_send 1 8.0 2.954 3.161 2.954 3.161 pw_poisson_solve 545 10.5 1.105 1.150 2.199 2.440 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.666240, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 0.038 0.056 429.045 429.049 farming_run 1 2.0 427.945 427.956 428.969 428.974 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.239282E+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 0.016 0.033 220.429 220.430 qs_energies 1 2.0 0.006 0.024 220.076 220.087 scf_env_do_scf 1 3.0 0.000 0.000 115.877 115.877 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.361 114.370 rebuild_ks_matrix 4 6.0 0.000 0.000 114.360 114.368 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 114.360 114.368 hfx_ks_matrix 4 8.0 0.001 0.001 113.782 113.787 integrate_four_center 4 9.0 0.154 0.473 113.781 113.786 integrate_four_center_main 4 10.0 0.121 0.549 101.946 105.702 integrate_four_center_bin 264 11.0 101.825 105.701 101.825 105.701 mp2_main 1 3.0 0.019 0.080 103.856 103.872 mp2_gpw_main 1 4.0 0.065 0.142 102.090 102.121 init_scf_loop 1 4.0 0.000 0.000 97.262 97.262 mp2_ri_gpw_compute_in 1 5.0 0.067 0.079 74.373 75.418 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.004 53.995 55.038 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.163 41.774 46.777 integrate_v_rspace 95 8.0 0.397 0.566 28.333 33.163 pw_transfer 2240 10.6 0.144 0.163 30.112 30.581 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 29.126 29.640 mp2_ri_gpw_compute_en 1 5.0 0.063 0.077 27.425 29.372 grid_integrate_task_list 95 9.0 23.438 28.450 23.438 28.450 ao_to_mo_and_store_B_mult_1 91 7.0 10.547 27.245 10.547 27.245 fft_wrap_pw1pw2_100 730 12.4 1.277 1.463 26.649 27.127 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.819 1.868 25.727 25.738 get_2c_integrals 1 6.0 0.001 0.009 20.281 20.310 compute_2c_integrals 1 7.0 0.009 0.019 19.267 19.279 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.853 19.130 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.826 18.851 19.129 fft3d_s 1823 13.4 18.447 19.076 18.460 19.089 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.613 18.613 calculate_wavefunction 91 8.0 2.015 2.045 9.746 9.976 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.593 8.789 9.287 mp2_ri_gpw_compute_en_comm 22 7.0 0.479 0.495 8.734 9.248 potential_pw2rs 186 10.0 0.033 0.034 8.666 9.185 local_gemm 172 8.0 8.230 8.723 8.230 8.723 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.240 8.651 calc_potential_gpw 182 9.5 0.002 0.002 7.936 8.164 collocate_single_gaussian 91 10.0 0.022 0.081 7.882 8.130 mp_sendrecv_dm3 2068 8.0 6.816 7.321 6.816 7.321 mp_sync 37 10.5 3.801 6.945 3.801 6.945 integrate_four_center_load 4 10.0 0.000 0.000 6.763 6.767 hfx_load_balance 1 11.0 0.000 0.000 6.763 6.767 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.418 6.342 6.418 pw_gather_s 912 13.2 4.892 5.339 4.892 5.339 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.108219, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.747840E+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 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 0.036 0.101 59.164 59.176 qs_mol_dyn_low 1 2.0 0.003 0.006 58.765 58.785 qs_forces 11 3.9 0.003 0.009 58.689 58.690 qs_energies 11 4.9 0.001 0.001 57.048 57.064 scf_env_do_scf 11 5.9 0.000 0.001 50.584 50.585 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 48.108 48.109 qs_scf_new_mos 108 7.5 0.000 0.001 36.283 36.615 qs_scf_loop_do_ot 108 8.5 0.000 0.001 36.282 36.614 dbcsr_multiply_generic 2286 12.5 0.096 0.106 35.400 35.829 ot_scf_mini 108 9.5 0.002 0.002 34.530 34.707 velocity_verlet 10 3.0 0.001 0.003 28.802 28.803 multiply_cannon 2286 13.5 0.192 0.205 26.748 28.304 multiply_cannon_loop 2286 14.5 1.833 1.950 25.856 27.457 ot_mini 108 10.5 0.001 0.002 20.835 21.136 qs_ot_get_derivative 108 11.5 0.001 0.001 17.725 17.931 mp_waitall_1 245248 16.5 9.252 15.530 9.252 15.530 multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 6.153 13.281 multiply_cannon_multrec 54864 15.5 3.625 5.716 7.631 10.965 qs_ot_get_p 119 10.4 0.001 0.001 8.793 9.056 rebuild_ks_matrix 119 8.3 0.000 0.000 8.843 9.006 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.843 9.006 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.789 7.933 mp_sum_l 7287 12.8 5.952 7.863 5.952 7.863 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.173 6.659 multiply_cannon_sync_h2d 54864 15.5 5.092 6.436 5.092 6.436 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.020 6.120 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.690 5.729 dbcsr_mm_accdrv_process 76910 16.1 1.843 2.918 3.919 5.620 qs_rho_update_rho_low 119 7.7 0.001 0.002 5.194 5.366 calculate_rho_elec 119 8.7 0.012 0.017 5.194 5.365 sum_up_and_integrate 119 10.3 0.012 0.014 5.180 5.188 integrate_v_rspace 119 11.3 0.002 0.003 5.168 5.177 init_scf_run 11 5.9 0.000 0.001 4.993 4.993 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.992 4.993 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.865 4.865 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.551 4.552 cp_fm_redistribute_end 50 14.0 2.317 4.508 2.330 4.513 cp_fm_diag_elpa_base 50 14.0 2.175 4.371 2.180 4.378 rs_pw_transfer 974 11.9 0.012 0.013 3.461 3.613 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.981 3.350 calculate_dm_sparse 119 9.5 0.000 0.001 3.082 3.292 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.003 3.207 apply_single 119 13.6 0.000 0.000 3.003 3.207 density_rs2pw 119 9.7 0.004 0.005 2.967 3.127 ot_diis_step 108 11.5 0.016 0.088 2.839 2.908 acc_transpose_blocks 54864 15.5 0.231 0.256 2.235 2.774 jit_kernel_multiply 13 15.8 2.012 2.646 2.012 2.646 pw_transfer 1439 11.6 0.052 0.057 2.513 2.594 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.518 2.584 calculate_first_density_matrix 1 7.0 0.000 0.000 2.513 2.521 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.437 2.520 make_m2s 4572 13.5 0.053 0.056 2.449 2.519 init_scf_loop 11 6.9 0.000 0.000 2.449 2.449 potential_pw2rs 119 12.3 0.004 0.004 2.411 2.437 make_images 4572 14.5 0.134 0.140 2.366 2.436 wfi_extrapolate 11 7.9 0.001 0.001 2.393 2.393 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.337 2.340 fft3d_ps 1201 14.6 0.381 0.488 2.084 2.164 grid_integrate_task_list 119 12.3 2.012 2.120 2.012 2.120 mp_sum_d 4135 12.0 1.449 2.049 1.449 2.049 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.974 2.030 fft_wrap_pw1pw2_140 487 13.2 0.181 0.200 1.890 1.975 mp_alltoall_d11v 2130 13.8 1.788 1.941 1.788 1.941 mp_waitany 12084 13.8 1.422 1.600 1.422 1.600 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.521 1.555 acc_transpose_blocks_sync 164592 16.5 1.212 1.462 1.212 1.462 grid_collocate_task_list 119 9.7 1.350 1.415 1.350 1.415 make_images_sizes 4572 15.5 0.004 0.004 1.020 1.322 mp_alltoall_i44 4572 16.5 1.016 1.318 1.016 1.318 mp_alltoall_z22v 1201 16.6 1.232 1.294 1.232 1.294 prepare_preconditioner 11 7.9 0.000 0.000 1.249 1.283 make_preconditioner 11 8.9 0.000 0.000 1.249 1.283 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.167 1.209 dbcsr_dot_sd 1205 11.9 0.050 0.060 0.785 1.190 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=59.176000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 487.890944E+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 1348654. 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 0.017 0.036 40.512 40.514 qs_mol_dyn_low 1 2.0 0.003 0.003 40.273 40.282 qs_forces 11 3.9 0.003 0.007 40.205 40.206 qs_energies 11 4.9 0.001 0.006 38.463 38.469 scf_env_do_scf 11 5.9 0.001 0.001 33.176 33.176 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 30.666 30.666 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.395 22.748 qs_scf_new_mos 108 7.5 0.001 0.001 21.008 21.231 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.008 21.230 ot_scf_mini 108 9.5 0.003 0.004 20.084 20.247 velocity_verlet 10 3.0 0.001 0.002 19.124 19.125 multiply_cannon 2286 13.5 0.212 0.217 17.053 18.635 multiply_cannon_loop 2286 14.5 1.191 1.252 15.849 17.245 ot_mini 108 10.5 0.001 0.001 12.389 12.616 mp_waitall_1 200699 16.5 5.832 10.830 5.832 10.830 qs_ot_get_derivative 108 11.5 0.001 0.001 10.010 10.173 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.080 9.441 multiply_cannon_multrec 27432 15.5 1.813 4.002 6.135 8.845 rebuild_ks_matrix 119 8.3 0.000 0.000 7.517 7.657 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.517 7.657 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.642 6.770 dbcsr_mm_accdrv_process 47894 16.0 3.521 5.860 4.241 6.313 qs_ot_get_p 119 10.4 0.001 0.002 4.740 4.965 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.811 4.657 sum_up_and_integrate 119 10.3 0.024 0.028 4.396 4.405 integrate_v_rspace 119 11.3 0.002 0.003 4.372 4.382 mp_sum_l 7287 12.8 2.048 4.103 2.048 4.103 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.047 4.070 calculate_rho_elec 119 8.7 0.021 0.024 4.047 4.070 init_scf_run 11 5.9 0.000 0.001 4.054 4.054 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.054 4.054 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.022 4.052 apply_single 119 13.6 0.000 0.000 3.022 4.052 rs_pw_transfer 974 11.9 0.010 0.011 2.878 3.382 make_m2s 4572 13.5 0.052 0.053 2.847 3.172 make_images 4572 14.5 0.205 0.243 2.759 3.087 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.027 3.046 density_rs2pw 119 9.7 0.004 0.004 2.299 2.842 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.612 2.612 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.405 2.493 init_scf_loop 11 6.9 0.001 0.007 2.490 2.490 calculate_first_density_matrix 1 7.0 0.000 0.002 2.482 2.484 ot_diis_step 108 11.5 0.010 0.011 2.331 2.333 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.259 2.259 cp_fm_redistribute_end 50 14.0 1.144 2.229 1.147 2.231 multiply_cannon_sync_h2d 27432 15.5 1.717 2.229 1.717 2.229 cp_fm_diag_elpa_base 50 14.0 1.051 2.132 1.079 2.169 calculate_dm_sparse 119 9.5 0.000 0.001 2.064 2.146 potential_pw2rs 119 12.3 0.006 0.006 2.101 2.114 pw_transfer 1439 11.6 0.065 0.069 2.041 2.073 acc_transpose_blocks 27432 15.5 0.115 0.121 1.665 2.032 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.949 1.983 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.975 1.977 grid_integrate_task_list 119 12.3 1.841 1.922 1.841 1.922 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.766 1.807 jit_kernel_multiply 9 16.4 0.662 1.749 0.662 1.749 make_images_data 4572 15.5 0.048 0.054 1.326 1.710 prepare_preconditioner 11 7.9 0.000 0.001 1.541 1.568 make_preconditioner 11 8.9 0.000 0.002 1.541 1.568 hybrid_alltoall_any 4725 16.4 0.054 0.115 1.169 1.566 fft_wrap_pw1pw2_140 487 13.2 0.201 0.211 1.503 1.538 fft3d_ps 1201 14.6 0.522 0.581 1.501 1.528 wfi_extrapolate 11 7.9 0.001 0.001 1.508 1.508 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.440 1.504 grid_collocate_task_list 119 9.7 1.281 1.422 1.281 1.422 mp_alltoall_d11v 2130 13.8 1.237 1.326 1.237 1.326 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.220 1.269 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.250 1.260 mp_sum_d 4135 12.0 0.625 1.114 0.625 1.114 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.562 1.070 mp_allgather_i34 2286 14.5 0.625 1.066 0.625 1.066 mp_waitany 5720 13.7 0.544 1.054 0.544 1.054 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.707 0.959 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 0.953 0.954 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.936 0.950 acc_transpose_blocks_sync 82296 16.5 0.816 0.943 0.816 0.943 make_images_sizes 4572 15.5 0.005 0.005 0.651 0.933 mp_alltoall_i44 4572 16.5 0.646 0.928 0.646 0.928 rs_pw_transfer_PW2RS_50 119 14.3 0.590 0.609 0.804 0.856 mp_alltoall_z22v 1201 16.6 0.763 0.840 0.763 0.840 dbcsr_dot_sd 1205 11.9 0.071 0.088 0.431 0.816 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.514000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.266217 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 523.067392E+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 1607820. 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 0.026 0.069 33.893 33.894 qs_mol_dyn_low 1 2.0 0.003 0.003 33.566 33.575 qs_forces 11 3.9 0.002 0.003 33.503 33.504 qs_energies 11 4.9 0.001 0.001 31.904 31.907 scf_env_do_scf 11 5.9 0.000 0.001 27.084 27.085 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.504 24.505 dbcsr_multiply_generic 2286 12.5 0.094 0.096 17.222 17.321 velocity_verlet 10 3.0 0.001 0.002 16.012 16.013 qs_scf_new_mos 108 7.5 0.001 0.001 15.913 15.929 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.913 15.929 ot_scf_mini 108 9.5 0.002 0.002 15.142 15.154 multiply_cannon 2286 13.5 0.195 0.198 13.766 14.444 multiply_cannon_loop 2286 14.5 0.852 0.899 12.951 13.656 ot_mini 108 10.5 0.001 0.001 9.345 9.357 qs_ot_get_derivative 108 11.5 0.001 0.001 7.838 7.850 multiply_cannon_multrec 18288 15.5 1.873 2.801 6.951 7.196 rebuild_ks_matrix 119 8.3 0.000 0.000 6.585 6.609 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.585 6.609 dbcsr_mm_accdrv_process 38222 16.0 4.927 5.830 4.986 5.896 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.825 5.846 sum_up_and_integrate 119 10.3 0.031 0.032 4.114 4.125 integrate_v_rspace 119 11.3 0.002 0.003 4.083 4.093 mp_waitall_1 158411 16.6 2.909 3.975 2.909 3.975 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.708 3.719 calculate_rho_elec 119 8.7 0.031 0.032 3.707 3.719 init_scf_run 11 5.9 0.000 0.001 3.614 3.614 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.614 3.614 qs_ot_get_p 119 10.4 0.005 0.011 3.566 3.584 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.019 3.580 rs_pw_transfer 974 11.9 0.009 0.010 2.511 2.795 init_scf_loop 11 6.9 0.000 0.000 2.558 2.559 density_rs2pw 119 9.7 0.004 0.004 2.174 2.457 multiply_cannon_metrocomm3 18288 15.5 0.047 0.050 1.540 2.438 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.979 2.381 apply_single 119 13.6 0.000 0.000 1.979 2.381 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.358 2.366 calculate_first_density_matrix 1 7.0 0.000 0.000 2.322 2.323 make_m2s 4572 13.5 0.044 0.045 2.015 2.175 make_images 4572 14.5 0.193 0.205 1.930 2.088 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.055 2.055 pw_transfer 1439 11.6 0.065 0.069 2.003 2.015 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.910 1.923 grid_integrate_task_list 119 12.3 1.799 1.878 1.799 1.878 calculate_dm_sparse 119 9.5 0.000 0.001 1.859 1.872 potential_pw2rs 119 12.3 0.007 0.008 1.841 1.851 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.799 1.809 cp_fm_diag_elpa_base 50 14.0 1.775 1.787 1.797 1.807 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.795 1.800 prepare_preconditioner 11 7.9 0.000 0.000 1.710 1.713 make_preconditioner 11 8.9 0.000 0.000 1.709 1.712 acc_transpose_blocks 18288 15.5 0.079 0.081 1.632 1.706 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.695 1.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.557 1.646 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.520 1.525 fft_wrap_pw1pw2_140 487 13.2 0.252 0.257 1.500 1.513 ot_diis_step 108 11.5 0.011 0.011 1.487 1.488 mp_sum_l 7287 12.8 1.051 1.477 1.051 1.477 fft3d_ps 1201 14.6 0.533 0.555 1.399 1.410 grid_collocate_task_list 119 9.7 1.244 1.385 1.244 1.385 wfi_extrapolate 11 7.9 0.001 0.001 1.235 1.235 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.184 1.189 multiply_cannon_sync_h2d 18288 15.5 1.028 1.174 1.028 1.174 make_images_data 4572 15.5 0.047 0.051 0.878 1.076 qs_energies_init_hamiltonians 11 5.9 0.009 0.015 0.987 0.988 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.758 0.986 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.959 0.978 mp_alltoall_d11v 2130 13.8 0.734 0.867 0.734 0.867 mp_waitany 9880 13.7 0.525 0.836 0.525 0.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.830 0.833 acc_transpose_blocks_kernels 18288 16.5 0.217 0.223 0.800 0.826 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.123 0.520 0.814 acc_transpose_blocks_sync 54864 16.5 0.732 0.799 0.732 0.799 mp_alltoall_z22v 1201 16.6 0.717 0.788 0.717 0.788 cp_fm_cholesky_invert 11 10.9 0.744 0.747 0.744 0.747 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.670 0.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.894000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.090909, yerr=2.020556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 556.675072E+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 0.022 0.039 38.142 38.144 qs_mol_dyn_low 1 2.0 0.003 0.004 37.852 37.861 qs_forces 11 3.9 0.003 0.005 37.786 37.788 qs_energies 11 4.9 0.001 0.006 35.995 36.000 scf_env_do_scf 11 5.9 0.000 0.001 30.664 30.665 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.107 27.107 dbcsr_multiply_generic 2286 12.5 0.098 0.101 20.160 20.250 velocity_verlet 10 3.0 0.012 0.013 19.170 19.171 qs_scf_new_mos 108 7.5 0.001 0.001 18.353 18.412 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.353 18.411 ot_scf_mini 108 9.5 0.002 0.003 17.308 17.356 multiply_cannon 2286 13.5 0.219 0.226 16.215 16.673 multiply_cannon_loop 2286 14.5 1.525 1.599 15.221 15.539 ot_mini 108 10.5 0.001 0.001 10.554 10.612 multiply_cannon_multrec 27432 15.5 2.490 3.226 9.052 9.357 qs_ot_get_derivative 108 11.5 0.001 0.001 8.685 8.734 dbcsr_mm_accdrv_process 47916 15.9 6.009 7.780 6.458 7.842 rebuild_ks_matrix 119 8.3 0.000 0.000 6.812 6.862 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.812 6.862 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.013 6.059 sum_up_and_integrate 119 10.3 0.035 0.038 3.950 3.958 qs_ot_get_p 119 10.4 0.001 0.001 3.874 3.949 integrate_v_rspace 119 11.3 0.003 0.003 3.914 3.924 init_scf_run 11 5.9 0.000 0.001 3.877 3.877 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.876 3.877 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.712 3.748 calculate_rho_elec 119 8.7 0.040 0.046 3.711 3.748 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.089 3.565 init_scf_loop 11 6.9 0.001 0.003 3.535 3.535 prepare_preconditioner 11 7.9 0.000 0.000 2.647 2.655 make_preconditioner 11 8.9 0.000 0.001 2.647 2.655 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.181 2.599 apply_single 119 13.6 0.000 0.000 2.180 2.599 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.250 2.579 make_m2s 4572 13.5 0.054 0.055 2.416 2.547 acc_transpose_blocks 27432 15.5 0.119 0.121 2.397 2.513 make_images 4572 14.5 0.271 0.331 2.307 2.436 calculate_first_density_matrix 1 7.0 0.001 0.004 2.429 2.432 rs_pw_transfer 974 11.9 0.009 0.009 2.224 2.429 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.388 2.412 mp_waitall_1 137007 16.6 1.945 2.409 1.945 2.409 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.374 2.383 density_rs2pw 119 9.7 0.004 0.004 2.064 2.261 calculate_dm_sparse 119 9.5 0.000 0.001 2.152 2.203 pw_transfer 1439 11.6 0.065 0.070 2.075 2.108 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.982 2.020 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.958 1.959 grid_integrate_task_list 119 12.3 1.826 1.917 1.826 1.917 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.852 1.853 ot_diis_step 108 11.5 0.012 0.012 1.828 1.828 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.673 1.682 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.667 1.681 cp_fm_diag_elpa_base 50 14.0 1.638 1.655 1.671 1.680 potential_pw2rs 119 12.3 0.009 0.009 1.671 1.675 fft_wrap_pw1pw2_140 487 13.2 0.287 0.303 1.614 1.654 mp_sum_l 7287 12.8 1.116 1.611 1.116 1.611 acc_transpose_blocks_sync 82296 16.5 1.415 1.524 1.415 1.524 fft3d_ps 1201 14.6 0.557 0.603 1.420 1.445 wfi_extrapolate 11 7.9 0.001 0.001 1.390 1.390 grid_collocate_task_list 119 9.7 1.250 1.363 1.250 1.363 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.302 1.317 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.733 1.250 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.246 qs_energies_init_hamiltonians 11 5.9 0.015 0.017 1.171 1.172 cp_fm_upper_to_full 72 14.2 0.823 1.170 0.823 1.170 jit_kernel_multiply 6 15.9 0.383 1.075 0.383 1.075 make_images_data 4572 15.5 0.047 0.051 0.921 1.071 dbcsr_complete_redistribute 329 12.2 0.125 0.152 0.793 1.059 hybrid_alltoall_any 4725 16.4 0.065 0.153 0.810 1.013 mp_alltoall_d11v 2130 13.8 0.820 0.990 0.820 0.990 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.890 0.895 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.798 0.875 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.580 0.842 acc_transpose_blocks_kernels 27432 16.5 0.272 0.280 0.833 0.841 cp_fm_cholesky_invert 11 10.9 0.823 0.827 0.823 0.827 mp_alltoall_z22v 1201 16.6 0.748 0.780 0.748 0.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.144000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.454545, yerr=3.172714 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 616.742912E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.066 0.073 30.177 30.178 qs_mol_dyn_low 1 2.0 0.003 0.004 29.846 29.855 qs_forces 11 3.9 0.002 0.003 29.764 29.765 qs_energies 11 4.9 0.001 0.001 27.995 27.997 scf_env_do_scf 11 5.9 0.000 0.001 23.072 23.072 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 20.504 20.505 velocity_verlet 10 3.0 0.022 0.028 15.334 15.337 dbcsr_multiply_generic 2286 12.5 0.090 0.094 13.532 13.623 qs_scf_new_mos 108 7.5 0.001 0.001 12.316 12.341 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.316 12.340 ot_scf_mini 108 9.5 0.002 0.002 11.584 11.604 multiply_cannon 2286 13.5 0.225 0.231 10.784 11.269 multiply_cannon_loop 2286 14.5 0.648 0.672 9.847 10.017 ot_mini 108 10.5 0.001 0.001 6.761 6.789 multiply_cannon_multrec 9144 15.5 1.694 1.952 5.999 6.219 rebuild_ks_matrix 119 8.3 0.000 0.000 6.185 6.211 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.185 6.211 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.493 5.513 qs_ot_get_derivative 108 11.5 0.001 0.001 5.463 5.485 dbcsr_mm_accdrv_process 12550 15.8 3.309 3.815 4.191 4.266 sum_up_and_integrate 119 10.3 0.038 0.042 3.817 3.821 integrate_v_rspace 119 11.3 0.003 0.003 3.779 3.785 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.575 3.583 calculate_rho_elec 119 8.7 0.060 0.061 3.575 3.583 init_scf_run 11 5.9 0.000 0.001 3.446 3.446 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.446 3.446 qs_ot_get_p 119 10.4 0.001 0.001 2.899 2.933 init_scf_loop 11 6.9 0.000 0.000 2.546 2.547 mp_waitall_1 115863 16.7 1.798 2.293 1.798 2.293 calculate_first_density_matrix 1 7.0 0.000 0.000 2.258 2.259 pw_transfer 1439 11.6 0.066 0.069 2.140 2.149 make_m2s 4572 13.5 0.034 0.036 1.905 2.071 density_rs2pw 119 9.7 0.004 0.004 1.913 2.060 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.046 2.056 make_images 4572 14.5 0.268 0.299 1.816 1.979 rs_pw_transfer 974 11.9 0.008 0.009 1.814 1.944 grid_integrate_task_list 119 12.3 1.857 1.933 1.857 1.933 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.839 1.864 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.859 1.863 calculate_dm_sparse 119 9.5 0.000 0.000 1.764 1.782 prepare_preconditioner 11 7.9 0.000 0.000 1.773 1.779 make_preconditioner 11 8.9 0.000 0.000 1.773 1.778 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.659 1.689 fft_wrap_pw1pw2_140 487 13.2 0.364 0.373 1.651 1.662 jit_kernel_multiply 9 15.5 0.843 1.611 0.843 1.611 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.608 1.609 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.602 1.603 potential_pw2rs 119 12.3 0.010 0.011 1.538 1.542 acc_transpose_blocks 9144 15.5 0.042 0.044 1.453 1.507 grid_collocate_task_list 119 9.7 1.295 1.414 1.295 1.414 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.398 1.408 fft3d_ps 1201 14.6 0.563 0.574 1.379 1.387 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.370 1.380 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.357 1.365 cp_fm_diag_elpa_base 50 14.0 1.328 1.344 1.355 1.363 ot_diis_step 108 11.5 0.013 0.013 1.283 1.283 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.231 1.263 apply_single 119 13.6 0.000 0.000 1.231 1.263 qs_energies_init_hamiltonians 11 5.9 0.007 0.010 1.245 1.245 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.131 1.136 wfi_extrapolate 11 7.9 0.001 0.001 1.123 1.123 make_images_data 4572 15.5 0.042 0.046 0.843 1.052 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.784 1.044 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.923 cp_fm_cholesky_invert 11 10.9 0.902 0.905 0.902 0.905 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.844 0.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.814 0.822 mp_alltoall_d11v 2130 13.8 0.725 0.810 0.725 0.810 acc_transpose_blocks_sync 27432 16.5 0.731 0.773 0.731 0.773 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.683 0.731 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.431 0.718 mp_alltoall_z22v 1201 16.6 0.691 0.717 0.691 0.717 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.458 0.717 mp_allgather_i34 2286 14.5 0.254 0.702 0.254 0.702 acc_transpose_blocks_kernels 9144 16.5 0.118 0.122 0.664 0.679 dbcsr_complete_redistribute 329 12.2 0.205 0.246 0.604 0.633 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.178000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=583.727273, yerr=6.467976 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 759.480320E+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 0.029 0.036 43.598 43.599 qs_mol_dyn_low 1 2.0 0.003 0.004 43.372 43.380 qs_forces 11 3.9 0.003 0.003 43.307 43.308 qs_energies 11 4.9 0.001 0.001 41.272 41.276 scf_env_do_scf 11 5.9 0.001 0.001 35.438 35.438 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.539 27.540 velocity_verlet 10 3.0 0.002 0.002 24.459 24.465 dbcsr_multiply_generic 2286 12.5 0.098 0.101 19.095 19.351 qs_scf_new_mos 108 7.5 0.001 0.001 17.541 17.634 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.540 17.633 ot_scf_mini 108 9.5 0.002 0.002 16.364 16.464 multiply_cannon 2286 13.5 0.299 0.304 15.083 16.000 multiply_cannon_loop 2286 14.5 0.874 0.899 13.824 14.780 ot_mini 108 10.5 0.001 0.001 9.910 10.024 multiply_cannon_multrec 9144 15.5 3.448 4.808 8.825 8.972 qs_ot_get_derivative 108 11.5 0.001 0.001 7.862 7.961 init_scf_loop 11 6.9 0.000 0.000 7.873 7.876 rebuild_ks_matrix 119 8.3 0.000 0.000 7.448 7.591 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.447 7.590 prepare_preconditioner 11 7.9 0.000 0.000 6.870 6.883 make_preconditioner 11 8.9 0.000 0.000 6.870 6.883 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.702 6.832 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.416 6.760 dbcsr_mm_accdrv_process 12550 15.8 4.542 6.475 5.234 6.618 cp_fm_upper_to_full 72 14.2 3.176 4.574 3.176 4.574 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.397 4.405 calculate_rho_elec 119 8.7 0.118 0.121 4.396 4.405 sum_up_and_integrate 119 10.3 0.064 0.066 4.126 4.134 integrate_v_rspace 119 11.3 0.004 0.004 4.062 4.069 init_scf_run 11 5.9 0.000 0.001 3.693 3.693 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.692 3.692 qs_ot_get_p 119 10.4 0.001 0.002 3.514 3.653 mp_waitall_1 94719 16.7 2.358 3.410 2.358 3.410 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.886 3.290 dbcsr_complete_redistribute 329 12.2 0.290 0.293 2.023 2.875 pw_transfer 1439 11.6 0.069 0.069 2.719 2.727 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.621 2.633 make_m2s 4572 13.5 0.037 0.038 2.455 2.601 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.202 2.547 apply_single 119 13.6 0.000 0.000 2.201 2.546 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.517 make_images 4572 14.5 0.354 0.387 2.335 2.481 density_rs2pw 119 9.7 0.004 0.004 2.265 2.281 calculate_dm_sparse 119 9.5 0.000 0.000 2.255 2.278 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.449 2.274 mp_alltoall_i22 627 13.8 1.443 2.255 1.443 2.255 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.297 2.240 fft_wrap_pw1pw2_140 487 13.2 0.618 0.627 2.205 2.220 calculate_first_density_matrix 1 7.0 0.000 0.000 2.187 2.189 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.117 2.169 grid_integrate_task_list 119 12.3 2.086 2.123 2.086 2.123 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.091 2.093 ot_diis_step 108 11.5 0.014 0.014 2.023 2.023 acc_transpose_blocks 9144 15.5 0.045 0.046 1.852 1.880 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.857 1.858 mp_sum_l 7287 12.8 1.011 1.846 1.011 1.846 qs_energies_init_hamiltonians 11 5.9 0.019 0.021 1.834 1.835 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.728 1.729 fft3d_ps 1201 14.6 0.595 0.605 1.637 1.641 rs_pw_transfer 974 11.9 0.009 0.009 1.600 1.616 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.589 1.616 grid_collocate_task_list 119 9.7 1.528 1.547 1.528 1.547 potential_pw2rs 119 12.3 0.014 0.014 1.458 1.460 cp_fm_cholesky_invert 11 10.9 1.439 1.442 1.439 1.442 wfi_extrapolate 11 7.9 0.001 0.001 1.436 1.437 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.417 1.417 cp_fm_diag_elpa_base 50 14.0 1.266 1.324 1.414 1.415 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.122 1.361 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.324 1.344 make_images_data 4572 15.5 0.046 0.048 1.050 1.261 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.240 1.252 mp_alltoall_d11v 2130 13.8 1.150 1.207 1.150 1.207 acc_transpose_blocks_sync 27432 16.5 1.119 1.155 1.119 1.155 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.142 1.154 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.994 1.043 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.957 0.970 qs_create_task_list 11 7.9 0.013 0.024 0.954 0.964 generate_qs_task_list 11 8.9 0.367 0.387 0.941 0.962 mp_alltoall_z22v 1201 16.6 0.906 0.923 0.906 0.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.599000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.000000, yerr=11.061810 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 503.050240E+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 1643707. 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 0.033 0.044 83.576 83.577 qs_mol_dyn_low 1 2.0 0.003 0.003 83.276 83.287 qs_forces 11 3.9 0.003 0.004 83.199 83.200 qs_energies 11 4.9 0.001 0.001 80.285 80.303 scf_env_do_scf 11 5.9 0.000 0.001 71.056 71.059 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.522 65.523 dbcsr_multiply_generic 2055 12.4 0.105 0.107 51.521 51.700 qs_scf_new_mos 99 7.5 0.000 0.001 47.765 47.878 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.765 47.877 ot_scf_mini 99 9.5 0.002 0.002 45.387 45.474 velocity_verlet 10 3.0 0.001 0.002 44.279 44.280 multiply_cannon 2055 13.4 0.182 0.187 43.021 43.676 multiply_cannon_loop 2055 14.4 1.812 1.857 42.010 42.616 ot_mini 99 10.5 0.001 0.001 26.971 27.073 qs_ot_get_derivative 99 11.5 0.001 0.001 20.129 20.233 multiply_cannon_multrec 49320 15.4 11.363 12.126 17.599 18.379 rebuild_ks_matrix 110 8.3 0.000 0.000 14.774 14.867 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.773 14.866 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.935 13.023 mp_waitall_1 220248 16.4 11.016 12.010 11.016 12.010 multiply_cannon_sync_h2d 49320 15.4 9.587 10.121 9.587 10.121 qs_ot_get_p 110 10.4 0.001 0.001 9.949 10.047 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.782 8.326 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.227 7.718 apply_single 110 13.6 0.000 0.001 7.227 7.718 multiply_cannon_metrocomm3 49320 15.4 0.084 0.088 6.608 7.690 sum_up_and_integrate 110 10.3 0.036 0.042 7.269 7.283 integrate_v_rspace 110 11.3 0.003 0.004 7.233 7.256 init_scf_run 11 5.9 0.000 0.001 7.163 7.163 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.162 7.163 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.857 7.009 calculate_rho_elec 110 8.6 0.021 0.026 6.856 7.008 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.605 6.619 ot_diis_step 99 11.5 0.006 0.006 6.576 6.576 dbcsr_mm_accdrv_process 87628 16.1 3.053 3.134 6.105 6.401 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.794 5.794 init_scf_loop 11 6.9 0.000 0.000 5.506 5.507 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.274 5.349 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.213 5.247 cp_fm_diag_elpa_base 48 14.0 5.199 5.231 5.211 5.245 mp_sum_l 6594 12.7 3.968 4.842 3.968 4.842 rs_pw_transfer 902 11.9 0.012 0.013 3.897 4.533 make_m2s 4110 13.4 0.060 0.065 4.073 4.192 density_rs2pw 110 9.6 0.004 0.005 3.580 4.132 wfi_extrapolate 11 7.9 0.001 0.001 4.116 4.116 make_images 4110 14.4 0.177 0.189 3.978 4.101 calculate_dm_sparse 110 9.5 0.001 0.001 3.810 3.899 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.694 3.698 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.437 3.455 grid_integrate_task_list 110 12.3 3.253 3.432 3.253 3.432 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.351 3.394 prepare_preconditioner 11 7.9 0.000 0.000 3.328 3.342 make_preconditioner 11 8.9 0.000 0.000 3.328 3.342 pw_transfer 1331 11.6 0.055 0.071 3.246 3.330 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.157 3.244 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.152 3.195 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.106 3.147 calculate_first_density_matrix 1 7.0 0.000 0.000 2.940 2.946 jit_kernel_multiply 13 15.9 2.775 2.829 2.775 2.829 potential_pw2rs 110 12.3 0.006 0.007 2.755 2.780 fft_wrap_pw1pw2_140 451 13.1 0.452 0.496 2.665 2.766 acc_transpose_blocks 49320 15.4 0.217 0.225 2.641 2.696 mp_alltoall_d11v 2046 13.8 2.125 2.517 2.125 2.517 mp_waitany 14300 13.8 1.842 2.469 1.842 2.469 fft3d_ps 1111 14.6 0.794 0.884 2.352 2.413 grid_collocate_task_list 110 9.6 2.160 2.403 2.160 2.403 make_images_data 4110 15.4 0.044 0.048 1.832 1.985 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.969 1.982 mp_sum_d 3889 11.9 1.399 1.927 1.399 1.927 hybrid_alltoall_any 4261 16.3 0.085 0.487 1.603 1.883 cp_fm_cholesky_invert 11 10.9 1.808 1.812 1.808 1.812 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.712 1.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.577000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.090909, yerr=3.028787 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 591.085568E+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 3109404. 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 0.032 0.058 71.754 71.764 qs_mol_dyn_low 1 2.0 0.003 0.008 71.395 71.415 qs_forces 11 3.9 0.006 0.007 71.323 71.325 qs_energies 11 4.9 0.001 0.001 67.888 67.893 scf_env_do_scf 11 5.9 0.000 0.001 58.801 58.804 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.934 50.935 dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.512 38.676 velocity_verlet 10 3.0 0.002 0.002 37.187 37.188 qs_scf_new_mos 99 7.5 0.001 0.001 34.190 34.338 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.190 34.338 multiply_cannon 2055 13.4 0.225 0.246 31.660 32.690 ot_scf_mini 99 9.5 0.003 0.003 32.501 32.637 multiply_cannon_loop 2055 14.4 1.159 1.185 30.384 31.295 ot_mini 99 10.5 0.001 0.001 18.694 18.848 multiply_cannon_multrec 24660 15.4 6.986 8.343 14.261 15.466 rebuild_ks_matrix 110 8.3 0.000 0.000 14.018 14.168 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.017 14.167 qs_ot_get_derivative 99 11.5 0.001 0.001 12.922 13.062 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.294 12.432 mp_waitall_1 176588 16.5 7.662 10.005 7.662 10.005 multiply_cannon_metrocomm3 24660 15.4 0.071 0.075 5.133 7.972 init_scf_loop 11 6.9 0.000 0.000 7.829 7.829 multiply_cannon_sync_h2d 24660 15.4 6.361 7.593 6.361 7.593 dbcsr_mm_accdrv_process 52282 16.1 5.620 6.490 7.103 7.404 qs_ot_get_p 110 10.4 0.001 0.002 7.145 7.305 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.500 7.160 apply_single 110 13.6 0.000 0.001 6.499 7.160 sum_up_and_integrate 110 10.3 0.052 0.058 6.872 6.885 integrate_v_rspace 110 11.3 0.002 0.003 6.820 6.835 init_scf_run 11 5.9 0.000 0.001 6.675 6.676 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.675 6.676 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.482 6.493 calculate_rho_elec 110 8.6 0.040 0.047 6.482 6.493 prepare_preconditioner 11 7.9 0.000 0.000 5.773 5.791 make_preconditioner 11 8.9 0.000 0.000 5.773 5.791 ot_diis_step 99 11.5 0.010 0.010 5.726 5.726 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.877 5.590 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.333 5.491 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.123 5.142 make_m2s 4110 13.4 0.057 0.060 4.368 4.782 make_images 4110 14.4 0.406 0.460 4.259 4.669 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.639 4.639 density_rs2pw 110 9.6 0.004 0.005 3.546 4.053 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.002 4.013 cp_fm_diag_elpa_base 48 14.0 3.951 3.968 3.999 4.010 pw_transfer 1331 11.6 0.067 0.074 3.833 3.978 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.726 3.874 rs_pw_transfer 902 11.9 0.012 0.014 3.242 3.806 wfi_extrapolate 11 7.9 0.001 0.001 3.635 3.635 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.477 3.478 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.375 3.451 grid_integrate_task_list 110 12.3 3.159 3.353 3.159 3.353 fft_wrap_pw1pw2_140 451 13.1 0.520 0.535 3.096 3.250 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.104 3.165 calculate_dm_sparse 110 9.5 0.001 0.001 3.110 3.140 calculate_first_density_matrix 1 7.0 0.000 0.000 2.941 2.942 fft3d_ps 1111 14.6 1.107 1.329 2.700 2.861 hybrid_alltoall_any 4261 16.3 0.107 0.459 2.040 2.772 make_images_data 4110 15.4 0.049 0.053 2.330 2.765 cp_fm_cholesky_invert 11 10.9 2.693 2.700 2.693 2.700 potential_pw2rs 110 12.3 0.008 0.008 2.624 2.641 mp_sum_l 6594 12.7 1.859 2.546 1.859 2.546 grid_collocate_task_list 110 9.6 2.097 2.542 2.097 2.542 mp_alltoall_d11v 2046 13.8 1.867 2.247 1.867 2.247 acc_transpose_blocks 24660 15.4 0.117 0.121 2.094 2.148 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.995 2.018 jit_kernel_multiply 9 16.4 1.123 1.901 1.123 1.901 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.881 1.895 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.884 1.886 mp_waitany 10164 13.8 1.277 1.875 1.277 1.875 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.662 1.673 multiply_cannon_metrocomm4 22605 15.4 0.080 0.084 0.785 1.621 mp_allgather_i34 2055 14.4 0.587 1.564 0.587 1.564 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.217 0.988 1.543 dbcsr_complete_redistribute 325 12.2 0.235 0.300 1.230 1.495 mp_irecv_dv 57340 16.2 0.653 1.493 0.653 1.493 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.384 1.491 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.764000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.090909, yerr=7.191593 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 667.926528E+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 0.030 0.066 65.151 65.164 qs_mol_dyn_low 1 2.0 0.003 0.004 64.848 64.872 qs_forces 11 3.9 0.004 0.005 64.744 64.746 qs_energies 11 4.9 0.001 0.001 61.413 61.420 scf_env_do_scf 11 5.9 0.000 0.001 53.133 53.133 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.512 43.513 velocity_verlet 10 3.0 0.026 0.040 35.614 35.616 dbcsr_multiply_generic 2055 12.4 0.107 0.112 30.132 30.532 qs_scf_new_mos 99 7.5 0.001 0.001 27.543 27.679 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.543 27.678 ot_scf_mini 99 9.5 0.002 0.002 26.235 26.376 multiply_cannon 2055 13.4 0.212 0.222 23.068 24.405 multiply_cannon_loop 2055 14.4 0.809 0.834 21.779 23.295 ot_mini 99 10.5 0.001 0.001 14.692 14.852 rebuild_ks_matrix 110 8.3 0.000 0.000 13.077 13.231 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.076 13.231 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.496 11.638 mp_waitall_1 139946 16.5 8.012 11.045 8.012 11.045 multiply_cannon_multrec 16440 15.4 3.463 4.340 9.688 10.528 qs_ot_get_derivative 99 11.5 0.001 0.001 10.023 10.166 init_scf_loop 11 6.9 0.000 0.000 9.570 9.571 multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.935 8.079 prepare_preconditioner 11 7.9 0.000 0.000 7.678 7.698 make_preconditioner 11 8.9 0.000 0.000 7.678 7.698 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.951 7.313 sum_up_and_integrate 110 10.3 0.060 0.060 6.997 7.012 integrate_v_rspace 110 11.3 0.003 0.003 6.937 6.952 qs_ot_get_p 110 10.4 0.001 0.002 6.438 6.597 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.459 6.479 calculate_rho_elec 110 8.6 0.059 0.060 6.459 6.478 dbcsr_mm_accdrv_process 34862 16.1 5.314 5.765 6.073 6.213 init_scf_run 11 5.9 0.000 0.001 5.815 5.815 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.814 5.815 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.080 5.629 apply_single 110 13.6 0.000 0.000 5.079 5.628 make_m2s 4110 13.4 0.049 0.051 4.642 4.947 make_images 4110 14.4 0.397 0.520 4.526 4.831 density_rs2pw 110 9.6 0.004 0.005 3.447 4.739 ot_diis_step 99 11.5 0.010 0.011 4.620 4.620 qs_ot_p2m_diag 48 11.0 0.041 0.044 4.548 4.560 rs_pw_transfer 902 11.9 0.010 0.011 3.069 4.354 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.137 4.138 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.454 4.074 pw_transfer 1331 11.6 0.066 0.074 4.041 4.061 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.934 3.956 multiply_cannon_sync_h2d 16440 15.4 3.200 3.782 3.200 3.782 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.513 3.521 cp_fm_diag_elpa_base 48 14.0 3.442 3.475 3.510 3.518 grid_integrate_task_list 110 12.3 3.179 3.406 3.179 3.406 fft_wrap_pw1pw2_140 451 13.1 0.636 0.642 3.332 3.356 cp_fm_cholesky_invert 11 10.9 3.244 3.253 3.244 3.253 wfi_extrapolate 11 7.9 0.001 0.001 3.251 3.251 make_images_data 4110 15.4 0.045 0.049 2.654 3.089 hybrid_alltoall_any 4261 16.3 0.109 0.380 2.366 2.939 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.911 2.912 fft3d_ps 1111 14.6 1.090 1.101 2.759 2.775 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.665 2.746 calculate_dm_sparse 110 9.5 0.001 0.001 2.604 2.644 potential_pw2rs 110 12.3 0.011 0.012 2.618 2.640 mp_waitany 17072 13.8 1.244 2.588 1.244 2.588 mp_sum_l 6594 12.7 1.811 2.574 1.811 2.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.499 2.568 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.920 2.541 mp_alltoall_d11v 2046 13.8 2.101 2.522 2.101 2.522 grid_collocate_task_list 110 9.6 2.129 2.506 2.129 2.506 calculate_first_density_matrix 1 7.0 0.000 0.000 2.460 2.461 mp_irecv_dv 48980 15.7 0.845 2.407 0.845 2.407 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.183 0.918 2.196 dbcsr_complete_redistribute 325 12.2 0.324 0.368 1.675 2.130 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.992 1.993 cp_fm_cholesky_decompose 22 10.9 1.855 1.883 1.855 1.883 mp_allgather_i34 2055 14.4 0.604 1.833 0.604 1.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.777 1.796 cp_fm_upper_to_full 70 14.2 1.390 1.783 1.390 1.783 acc_transpose_blocks 16440 15.4 0.080 0.083 1.581 1.622 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.095 1.552 rs_gather_matrices 110 12.3 0.233 0.263 1.056 1.533 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.496 1.508 mp_alltoall_z22v 1111 16.6 1.460 1.488 1.460 1.488 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.364 1.470 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.429 1.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.164000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.545455, yerr=8.732006 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 737.447936E+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 0.072 0.127 70.371 70.405 qs_mol_dyn_low 1 2.0 0.003 0.004 69.965 69.978 qs_forces 11 3.9 0.016 0.107 69.889 69.890 qs_energies 11 4.9 0.001 0.005 66.243 66.247 scf_env_do_scf 11 5.9 0.000 0.001 57.578 57.581 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.123 45.124 velocity_verlet 10 3.0 0.007 0.012 39.720 39.722 dbcsr_multiply_generic 2055 12.4 0.113 0.119 31.509 31.674 qs_scf_new_mos 99 7.5 0.001 0.001 29.177 29.278 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.176 29.277 ot_scf_mini 99 9.5 0.002 0.003 27.439 27.542 multiply_cannon 2055 13.4 0.238 0.255 23.829 25.066 multiply_cannon_loop 2055 14.4 1.405 1.472 22.283 22.875 ot_mini 99 10.5 0.001 0.001 15.498 15.618 multiply_cannon_multrec 24660 15.4 4.104 6.778 13.097 14.198 rebuild_ks_matrix 110 8.3 0.000 0.000 12.791 12.902 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.791 12.902 init_scf_loop 11 6.9 0.000 0.000 12.404 12.404 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.264 11.362 qs_ot_get_derivative 99 11.5 0.001 0.001 11.252 11.357 prepare_preconditioner 11 7.9 0.000 0.000 10.571 10.583 make_preconditioner 11 8.9 0.000 0.000 10.571 10.583 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.771 10.243 dbcsr_mm_accdrv_process 52304 16.0 7.772 9.479 8.835 9.857 sum_up_and_integrate 110 10.3 0.068 0.072 6.941 6.955 integrate_v_rspace 110 11.3 0.003 0.004 6.873 6.888 qs_ot_get_p 110 10.4 0.001 0.002 6.685 6.827 mp_waitall_1 121746 16.5 4.692 6.753 4.692 6.753 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.628 6.636 calculate_rho_elec 110 8.6 0.078 0.082 6.628 6.635 make_m2s 4110 13.4 0.059 0.061 5.842 6.158 make_images 4110 14.4 0.573 0.694 5.700 6.012 init_scf_run 11 5.9 0.000 0.001 5.834 5.835 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.834 5.835 cp_fm_upper_to_full 70 14.2 3.397 4.917 3.397 4.917 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.665 4.685 ot_diis_step 99 11.5 0.011 0.011 4.193 4.194 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.104 4.168 apply_single 110 13.6 0.000 0.000 4.104 4.168 pw_transfer 1331 11.6 0.066 0.076 4.089 4.124 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.062 4.063 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.982 4.022 dbcsr_complete_redistribute 325 12.2 0.416 0.459 2.862 4.009 density_rs2pw 110 9.6 0.004 0.005 3.430 3.957 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.692 3.736 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.554 3.605 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.450 3.506 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.432 3.442 cp_fm_diag_elpa_base 48 14.0 3.274 3.337 3.429 3.440 grid_integrate_task_list 110 12.3 3.274 3.409 3.274 3.409 fft_wrap_pw1pw2_140 451 13.1 0.667 0.688 3.348 3.389 rs_pw_transfer 902 11.9 0.010 0.011 2.856 3.381 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.228 3.366 make_images_data 4110 15.4 0.048 0.052 2.941 3.262 hybrid_alltoall_any 4261 16.3 0.123 0.464 2.504 3.262 wfi_extrapolate 11 7.9 0.001 0.001 3.211 3.211 cp_fm_cholesky_invert 11 10.9 3.108 3.117 3.108 3.117 calculate_dm_sparse 110 9.5 0.001 0.001 3.052 3.085 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.790 2.916 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.890 2.892 mp_alltoall_i22 605 13.7 1.686 2.848 1.686 2.848 fft3d_ps 1111 14.6 1.085 1.116 2.745 2.764 acc_transpose_blocks 24660 15.4 0.111 0.114 2.422 2.575 multiply_cannon_sync_h2d 24660 15.4 2.368 2.525 2.368 2.525 potential_pw2rs 110 12.3 0.012 0.013 2.507 2.523 calculate_first_density_matrix 1 7.0 0.000 0.001 2.508 2.513 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.455 2.492 grid_collocate_task_list 110 9.6 2.221 2.475 2.221 2.475 mp_alltoall_d11v 2046 13.8 2.055 2.417 2.055 2.417 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.282 2.284 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.884 1.920 cp_fm_cholesky_decompose 22 10.9 1.863 1.910 1.863 1.910 mp_sum_l 6594 12.7 1.173 1.799 1.173 1.799 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.774 1.785 mp_allgather_i34 2055 14.4 0.634 1.773 0.634 1.773 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.007 1.610 1.710 mp_waitany 13376 13.8 1.191 1.697 1.191 1.697 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.572 1.588 acc_transpose_blocks_sync 73980 16.4 1.401 1.544 1.401 1.544 mp_alltoall_z22v 1111 16.6 1.446 1.514 1.446 1.514 jit_kernel_multiply 8 16.0 0.721 1.464 0.721 1.464 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.844 1.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=70.405000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.272727, yerr=12.136279 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 859.774976E+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 0.075 0.087 60.554 60.555 qs_mol_dyn_low 1 2.0 0.003 0.013 60.121 60.130 qs_forces 11 3.9 0.004 0.005 58.355 58.356 qs_energies 11 4.9 0.001 0.001 54.598 54.602 scf_env_do_scf 11 5.9 0.000 0.001 45.856 45.856 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 37.457 37.459 velocity_verlet 10 3.0 0.002 0.002 34.701 34.810 dbcsr_multiply_generic 2055 12.4 0.105 0.110 24.052 24.202 qs_scf_new_mos 99 7.5 0.001 0.001 21.879 21.947 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.879 21.947 ot_scf_mini 99 9.5 0.002 0.002 20.601 20.649 multiply_cannon 2055 13.4 0.239 0.249 18.121 19.498 multiply_cannon_loop 2055 14.4 0.603 0.632 16.806 17.099 rebuild_ks_matrix 110 8.3 0.000 0.000 12.268 12.326 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.267 12.326 ot_mini 99 10.5 0.001 0.001 11.313 11.356 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.888 10.942 multiply_cannon_multrec 8220 15.4 3.206 4.693 7.638 8.956 init_scf_loop 11 6.9 0.000 0.000 8.348 8.350 mp_waitall_1 103326 16.6 6.415 8.219 6.415 8.219 qs_ot_get_derivative 99 11.5 0.001 0.001 7.511 7.557 sum_up_and_integrate 110 10.3 0.079 0.081 6.773 6.786 integrate_v_rspace 110 11.3 0.003 0.003 6.693 6.705 prepare_preconditioner 11 7.9 0.000 0.000 6.623 6.629 make_preconditioner 11 8.9 0.000 0.000 6.623 6.628 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.579 6.595 calculate_rho_elec 110 8.6 0.114 0.115 6.578 6.595 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.180 6.267 init_scf_run 11 5.9 0.000 0.001 5.546 5.546 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.545 5.546 qs_ot_get_p 110 10.4 0.001 0.001 5.216 5.280 dbcsr_mm_accdrv_process 17442 15.9 3.051 4.149 4.291 5.242 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.185 4.770 make_m2s 4110 13.4 0.038 0.040 4.460 4.712 make_images 4110 14.4 0.648 0.709 4.329 4.580 pw_transfer 1331 11.6 0.066 0.071 4.171 4.182 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.063 4.078 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.828 3.875 apply_single 110 13.6 0.000 0.000 3.828 3.875 ot_diis_step 99 11.5 0.012 0.012 3.776 3.777 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.729 3.735 density_rs2pw 110 9.6 0.004 0.005 3.241 3.619 grid_integrate_task_list 110 12.3 3.381 3.540 3.381 3.540 fft_wrap_pw1pw2_140 451 13.1 0.835 0.847 3.468 3.482 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.377 3.377 cp_fm_cholesky_invert 11 10.9 3.354 3.359 3.354 3.359 wfi_extrapolate 11 7.9 0.001 0.001 2.895 2.896 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.807 2.815 cp_fm_diag_elpa_base 48 14.0 2.748 2.775 2.805 2.813 make_images_data 4110 15.4 0.041 0.046 2.408 2.769 rs_pw_transfer 902 11.9 0.010 0.011 2.364 2.762 hybrid_alltoall_any 4261 16.3 0.200 0.850 2.339 2.747 qs_energies_init_hamiltonians 11 5.9 0.015 0.021 2.715 2.717 fft3d_ps 1111 14.6 1.137 1.166 2.606 2.625 calculate_dm_sparse 110 9.5 0.001 0.001 2.565 2.603 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.584 2.585 grid_collocate_task_list 110 9.6 2.316 2.574 2.316 2.574 calculate_first_density_matrix 1 7.0 0.000 0.000 2.548 2.549 multiply_cannon_sync_h2d 8220 15.4 2.354 2.474 2.354 2.474 potential_pw2rs 110 12.3 0.015 0.015 2.237 2.241 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.193 2.224 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.164 2.208 mp_alltoall_d11v 2046 13.8 1.826 2.137 1.826 2.137 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.048 2.077 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.785 1.997 cp_fm_cholesky_decompose 22 10.9 1.787 1.818 1.787 1.818 mp_sum_dm 438 4.9 1.676 1.791 1.676 1.791 md_output 10 3.0 0.000 0.000 0.112 1.750 md_write_output 11 3.9 0.109 1.730 0.111 1.750 update_particle_set 20 4.0 0.000 0.000 1.637 1.747 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.712 1.717 mp_allgather_i34 2055 14.4 0.481 1.651 0.481 1.651 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.519 1.638 dbcsr_complete_redistribute 325 12.2 0.557 0.579 1.541 1.637 jit_kernel_multiply 9 15.7 0.929 1.600 0.929 1.600 mp_waitany 9240 13.8 1.106 1.533 1.106 1.533 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.497 1.510 acc_transpose_blocks 8220 15.4 0.040 0.041 1.413 1.467 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.930 1.415 qs_create_task_list 11 7.9 0.000 0.001 1.235 1.341 generate_qs_task_list 11 8.9 0.375 0.444 1.234 1.340 rs_gather_matrices 110 12.3 0.329 0.368 0.985 1.264 mp_alltoall_z22v 1111 16.6 1.236 1.251 1.236 1.251 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.226 1.251 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.165 0.809 1.219 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=60.555000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=810.454545, yerr=8.499878 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 1.397744E+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 0.023 0.043 95.988 95.989 qs_mol_dyn_low 1 2.0 0.003 0.003 95.637 95.647 qs_forces 11 3.9 0.003 0.003 95.557 95.558 qs_energies 11 4.9 0.001 0.001 91.180 91.185 scf_env_do_scf 11 5.9 0.001 0.001 80.699 80.699 velocity_verlet 10 3.0 0.013 0.014 60.942 60.948 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 50.001 50.002 dbcsr_multiply_generic 2055 12.4 0.120 0.124 31.853 32.023 init_scf_loop 11 6.9 0.000 0.000 30.615 30.617 qs_scf_new_mos 99 7.5 0.001 0.001 30.485 30.607 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.485 30.606 ot_scf_mini 99 9.5 0.002 0.002 28.578 28.687 prepare_preconditioner 11 7.9 0.000 0.000 28.415 28.428 make_preconditioner 11 8.9 0.000 0.000 28.415 28.428 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.489 27.867 multiply_cannon 2055 13.4 0.335 0.359 23.661 24.439 multiply_cannon_loop 2055 14.4 0.847 0.883 21.632 22.098 cp_fm_upper_to_full 70 14.2 12.747 18.384 12.747 18.384 ot_mini 99 10.5 0.001 0.001 15.702 15.807 rebuild_ks_matrix 110 8.3 0.000 0.001 15.059 15.157 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 15.059 15.156 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.596 13.681 dbcsr_complete_redistribute 325 12.2 1.022 1.047 7.680 10.943 qs_ot_get_derivative 99 11.5 0.001 0.001 10.650 10.766 mp_waitall_1 84994 16.7 9.055 10.448 9.055 10.448 multiply_cannon_multrec 8220 15.4 4.067 4.251 9.751 9.825 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.541 9.803 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.910 9.133 mp_alltoall_i22 605 13.7 5.555 8.866 5.555 8.866 qs_rho_update_rho_low 110 7.6 0.000 0.001 8.322 8.354 calculate_rho_elec 110 8.6 0.225 0.225 8.321 8.353 sum_up_and_integrate 110 10.3 0.150 0.151 7.819 7.834 integrate_v_rspace 110 11.3 0.004 0.004 7.669 7.684 qs_ot_get_p 110 10.4 0.001 0.002 7.194 7.312 cp_fm_cholesky_invert 11 10.9 6.718 6.723 6.718 6.723 make_m2s 4110 13.4 0.043 0.043 6.053 6.688 make_images 4110 14.4 0.882 0.937 5.862 6.498 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.754 6.217 init_scf_run 11 5.9 0.000 0.001 6.143 6.143 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.143 6.143 dbcsr_mm_accdrv_process 11614 15.7 3.890 4.123 5.536 5.737 pw_transfer 1331 11.6 0.075 0.076 5.648 5.656 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.110 5.604 apply_single 110 13.6 0.000 0.000 5.110 5.604 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.530 5.538 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.265 5.274 ot_diis_step 99 11.5 0.015 0.016 5.013 5.014 fft_wrap_pw1pw2_140 451 13.1 1.338 1.343 4.696 4.707 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.701 4.703 density_rs2pw 110 9.6 0.004 0.005 4.231 4.269 make_images_data 4110 15.4 0.045 0.047 3.276 4.107 hybrid_alltoall_any 4261 16.3 0.263 0.562 3.176 4.038 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.007 4.008 cp_fm_diag_elpa_base 48 14.0 3.461 3.669 4.005 4.006 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.348 3.795 grid_integrate_task_list 110 12.3 3.689 3.750 3.689 3.750 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.683 3.684 wfi_extrapolate 11 7.9 0.001 0.001 3.672 3.672 fft3d_ps 1111 14.6 1.301 1.305 3.456 3.466 calculate_dm_sparse 110 9.5 0.001 0.001 3.339 3.367 multiply_cannon_sync_h2d 8220 15.4 3.086 3.137 3.086 3.137 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.024 3.082 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.017 3.019 potential_pw2rs 110 12.3 0.021 0.021 2.778 2.790 grid_collocate_task_list 110 9.6 2.679 2.698 2.679 2.698 rs_pw_transfer 902 11.9 0.010 0.011 2.653 2.685 cp_fm_cholesky_decompose 22 10.9 2.487 2.514 2.487 2.514 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.452 2.488 mp_alltoall_d11v 2046 13.8 2.352 2.452 2.352 2.452 calculate_first_density_matrix 1 7.0 0.000 0.000 2.332 2.332 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.189 2.254 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.173 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.074 2.086 mp_allgather_i34 2055 14.4 0.784 2.000 0.784 2.000 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.935 1.997 qs_create_task_list 11 7.9 0.001 0.001 1.893 1.942 generate_qs_task_list 11 8.9 0.730 0.782 1.892 1.941 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=95.989000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1255.727273, yerr=61.304146 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 630.636544E+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 4007 57688. MP_Allreduce 11097 796. MP_Sync 86 MP_Alltoall 2210 2250416. 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 0.044 0.091 224.577 224.587 qs_mol_dyn_low 1 2.0 0.004 0.006 223.902 223.938 qs_forces 11 3.9 0.007 0.019 223.746 223.749 qs_energies 11 4.9 0.001 0.004 217.839 217.856 scf_env_do_scf 11 5.9 0.001 0.001 200.315 200.319 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 177.126 177.128 qs_scf_new_mos 116 7.6 0.001 0.001 133.616 133.927 qs_scf_loop_do_ot 116 8.6 0.001 0.001 133.616 133.926 velocity_verlet 10 3.0 0.002 0.003 132.159 132.161 dbcsr_multiply_generic 2485 12.5 0.178 0.183 127.438 128.204 ot_scf_mini 116 9.6 0.003 0.003 126.785 127.007 multiply_cannon 2485 13.5 0.237 0.245 101.615 103.207 multiply_cannon_loop 2485 14.5 2.414 2.464 99.151 100.850 ot_mini 116 10.6 0.001 0.001 67.848 68.113 qs_ot_get_derivative 116 11.6 0.001 0.001 43.093 43.329 multiply_cannon_multrec 59640 15.5 31.389 33.696 41.127 43.258 qs_ot_get_p 127 10.4 0.001 0.002 36.614 36.961 rebuild_ks_matrix 127 8.3 0.001 0.001 35.446 35.788 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 35.446 35.787 mp_waitall_1 264810 16.5 30.854 33.833 30.854 33.833 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.782 32.109 qs_ot_p2m_diag 82 11.4 0.078 0.091 29.410 29.478 multiply_cannon_sync_h2d 59640 15.5 25.902 27.752 25.902 27.752 cp_dbcsr_syevd 82 12.4 0.004 0.005 26.596 26.599 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.254 25.260 apply_single 127 13.6 0.001 0.001 24.254 25.259 ot_diis_step 116 11.6 0.007 0.008 24.502 24.504 cp_fm_diag_elpa 82 13.4 0.000 0.000 23.063 23.092 init_scf_loop 11 6.9 0.000 0.001 23.088 23.089 cp_fm_diag_elpa_base 82 14.4 22.960 23.019 23.057 23.087 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 21.042 21.218 prepare_preconditioner 11 7.9 0.000 0.000 18.307 18.350 make_preconditioner 11 8.9 0.000 0.000 18.307 18.350 multiply_cannon_metrocomm3 59640 15.5 0.117 0.123 16.246 18.033 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.398 17.573 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.925 16.078 calculate_rho_elec 127 8.7 0.046 0.064 15.924 16.077 sum_up_and_integrate 127 10.3 0.089 0.107 15.662 15.679 integrate_v_rspace 127 11.3 0.004 0.005 15.573 15.594 make_m2s 4970 13.5 0.102 0.111 15.216 15.556 make_images 4970 14.5 0.396 0.415 15.036 15.390 init_scf_run 11 5.9 0.000 0.001 13.152 13.153 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.152 13.153 density_rs2pw 127 9.7 0.006 0.007 8.967 12.188 mp_sum_l 7884 12.9 9.405 10.845 9.405 10.845 rs_pw_transfer 1038 11.9 0.016 0.019 7.474 10.760 cp_fm_cholesky_invert 11 10.9 10.361 10.369 10.361 10.369 wfi_extrapolate 11 7.9 0.001 0.001 9.795 9.796 dbcsr_mm_accdrv_process 123452 16.2 4.714 4.862 9.311 9.776 pw_transfer 1535 11.6 0.075 0.090 9.299 9.585 fft_wrap_pw1pw2 1281 12.7 0.011 0.013 9.097 9.386 multiply_cannon_metrocomm1 59640 15.5 0.094 0.099 6.717 9.259 calculate_dm_sparse 127 9.5 0.001 0.001 8.665 8.767 make_images_data 4970 15.5 0.067 0.072 7.529 8.437 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.290 8.416 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.185 8.277 hybrid_alltoall_any 5155 16.4 0.293 2.270 6.539 7.814 fft_wrap_pw1pw2_140 519 13.2 1.246 1.311 7.487 7.782 grid_integrate_task_list 127 12.3 6.991 7.592 6.991 7.592 fft3d_ps 1281 14.7 2.136 2.762 6.898 7.321 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 6.887 6.901 mp_alltoall_d11v 2401 14.1 5.445 6.538 5.445 6.538 mp_waitany 15900 13.9 2.893 6.102 2.893 6.102 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.864 6.015 grid_collocate_task_list 127 9.7 4.635 5.936 4.635 5.936 potential_pw2rs 127 12.3 0.009 0.010 5.716 5.783 cp_fm_cholesky_decompose 22 10.9 5.523 5.540 5.523 5.540 rs_pw_transfer_RS2PW_140 138 11.5 0.277 0.297 2.214 5.442 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=224.587000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.000000, yerr=6.149649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 840.032256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58227. MP_Allreduce 11081 960. MP_Sync 86 MP_Alltoall 1955 6314223. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.067 205.389 205.391 qs_mol_dyn_low 1 2.0 0.003 0.004 204.873 204.887 qs_forces 11 3.9 0.007 0.028 204.765 204.767 qs_energies 11 4.9 0.003 0.017 197.746 197.759 scf_env_do_scf 11 5.9 0.001 0.001 180.689 180.699 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 145.005 145.007 velocity_verlet 10 3.0 0.002 0.002 127.060 127.062 qs_scf_new_mos 116 7.6 0.001 0.001 103.174 103.691 qs_scf_loop_do_ot 116 8.6 0.001 0.001 103.173 103.690 dbcsr_multiply_generic 2485 12.5 0.190 0.198 99.253 101.056 ot_scf_mini 116 9.6 0.004 0.004 98.341 98.893 multiply_cannon 2485 13.5 0.501 0.557 77.240 82.287 multiply_cannon_loop 2485 14.5 1.546 1.613 73.667 77.803 ot_mini 116 10.6 0.001 0.001 52.185 52.742 mp_waitall_1 212858 16.6 26.747 41.343 26.747 41.343 init_scf_loop 11 6.9 0.001 0.003 35.568 35.569 multiply_cannon_multrec 29820 15.5 20.106 24.373 30.573 35.126 rebuild_ks_matrix 127 8.3 0.001 0.001 34.121 34.897 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 34.121 34.897 multiply_cannon_metrocomm3 29820 15.5 0.096 0.105 17.126 31.394 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.645 31.345 prepare_preconditioner 11 7.9 0.000 0.000 31.040 31.111 make_preconditioner 11 8.9 0.000 0.002 31.040 31.111 qs_ot_get_derivative 116 11.6 0.001 0.002 29.845 30.405 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.670 30.228 qs_ot_get_p 127 10.4 0.001 0.003 28.100 28.761 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.369 23.737 apply_single 127 13.6 0.001 0.001 22.369 23.736 qs_ot_p2m_diag 82 11.4 0.186 0.215 22.629 22.702 ot_diis_step 116 11.6 0.014 0.015 22.148 22.149 cp_dbcsr_syevd 82 12.4 0.005 0.006 21.262 21.265 multiply_cannon_sync_h2d 29820 15.5 17.139 19.283 17.139 19.283 cp_fm_cholesky_invert 11 10.9 18.213 18.230 18.213 18.230 cp_fm_diag_elpa 82 13.4 0.000 0.001 17.646 17.676 cp_fm_diag_elpa_base 82 14.4 17.366 17.476 17.639 17.665 make_m2s 4970 13.5 0.087 0.091 15.338 16.795 make_images 4970 14.5 1.158 1.358 15.132 16.588 sum_up_and_integrate 127 10.3 0.115 0.131 15.721 15.746 integrate_v_rspace 127 11.3 0.004 0.005 15.606 15.635 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.353 15.393 calculate_rho_elec 127 8.7 0.087 0.103 15.352 15.392 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 12.024 12.433 init_scf_run 11 5.9 0.000 0.001 12.038 12.040 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.038 12.040 multiply_cannon_metrocomm4 27335 15.5 0.109 0.125 4.030 11.194 make_images_data 4970 15.5 0.067 0.078 9.032 10.799 mp_irecv_dv 68888 16.3 3.819 10.776 3.819 10.776 density_rs2pw 127 9.7 0.006 0.007 8.495 10.716 dbcsr_mm_accdrv_process 61726 16.2 5.406 6.036 9.949 10.492 hybrid_alltoall_any 5155 16.4 0.349 1.534 7.706 9.982 pw_transfer 1535 11.6 0.085 0.095 9.732 9.800 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 9.509 9.581 rs_pw_transfer 1038 11.9 0.014 0.016 6.919 9.153 wfi_extrapolate 11 7.9 0.001 0.001 8.799 8.799 fft_wrap_pw1pw2_140 519 13.2 1.324 1.351 8.130 8.212 cp_fm_cholesky_decompose 22 10.9 7.822 7.905 7.822 7.905 grid_integrate_task_list 127 12.3 7.092 7.502 7.092 7.502 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.524 7.342 mp_sum_l 7884 12.9 4.900 7.074 4.900 7.074 fft3d_ps 1281 14.7 2.794 2.965 6.837 6.891 calculate_dm_sparse 127 9.5 0.001 0.001 6.545 6.678 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.206 6.215 potential_pw2rs 127 12.3 0.015 0.018 5.872 5.902 grid_collocate_task_list 127 9.7 4.745 5.901 4.745 5.901 mp_alltoall_d11v 2401 14.1 4.905 5.769 4.905 5.769 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.532 5.622 mp_allgather_i34 2485 14.5 2.113 5.595 2.113 5.595 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.227 5.445 mp_waitany 11660 13.9 2.620 4.874 2.620 4.874 dbcsr_complete_redistribute 393 12.7 0.775 0.853 3.588 4.469 rs_pw_transfer_RS2PW_140 138 11.5 0.350 0.373 2.137 4.338 mp_sum_d 4451 12.1 2.869 4.243 2.869 4.243 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=205.391000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.545455, yerr=3.201239 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 959.311872E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57897. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.040 195.826 195.828 qs_mol_dyn_low 1 2.0 0.003 0.004 195.364 195.378 qs_forces 11 3.9 0.006 0.008 195.267 195.269 qs_energies 11 4.9 0.001 0.005 188.373 188.386 scf_env_do_scf 11 5.9 0.001 0.001 172.091 172.092 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 133.485 133.486 velocity_verlet 10 3.0 0.002 0.003 124.603 124.605 qs_scf_new_mos 118 7.6 0.001 0.001 91.861 92.279 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.860 92.279 ot_scf_mini 118 9.6 0.003 0.004 87.519 87.987 dbcsr_multiply_generic 2527 12.6 0.183 0.189 86.389 87.799 multiply_cannon 2527 13.6 0.509 0.529 64.489 68.808 multiply_cannon_loop 2527 14.6 1.137 1.203 61.005 64.960 ot_mini 118 10.6 0.001 0.001 45.679 46.154 mp_waitall_1 171878 16.6 28.085 39.167 28.085 39.167 init_scf_loop 11 6.9 0.001 0.004 38.480 38.482 prepare_preconditioner 11 7.9 0.000 0.000 34.235 34.291 make_preconditioner 11 8.9 0.000 0.000 34.235 34.291 rebuild_ks_matrix 129 8.3 0.001 0.001 33.025 33.557 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 33.024 33.557 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.751 33.200 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.763 30.249 multiply_cannon_metrocomm3 20216 15.6 0.063 0.068 17.233 28.536 qs_ot_get_p 129 10.4 0.001 0.002 26.460 27.003 qs_ot_get_derivative 118 11.6 0.001 0.002 25.187 25.660 multiply_cannon_multrec 20216 15.6 12.824 16.014 22.154 25.358 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.542 21.794 apply_single 129 13.6 0.001 0.001 20.542 21.793 qs_ot_p2m_diag 83 11.4 0.265 0.272 21.546 21.580 ot_diis_step 118 11.6 0.018 0.018 20.368 20.369 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.332 20.334 make_m2s 5054 13.6 0.079 0.083 16.097 17.199 make_images 5054 14.6 1.156 1.258 15.865 16.965 cp_fm_cholesky_invert 11 10.9 16.579 16.591 16.579 16.591 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.531 16.555 cp_fm_diag_elpa_base 83 14.4 16.074 16.261 16.526 16.550 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.914 15.961 calculate_rho_elec 129 8.7 0.131 0.146 15.913 15.961 sum_up_and_integrate 129 10.3 0.134 0.145 15.929 15.956 integrate_v_rspace 129 11.3 0.004 0.004 15.794 15.822 multiply_cannon_sync_h2d 20216 15.6 13.527 15.488 13.527 15.488 make_images_data 5054 15.6 0.063 0.074 9.734 11.382 init_scf_run 11 5.9 0.000 0.001 11.079 11.079 scf_env_initial_rho_setup 11 6.9 0.000 0.002 11.079 11.079 density_rs2pw 129 9.7 0.006 0.006 8.335 10.615 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.093 10.454 hybrid_alltoall_any 5240 16.5 0.456 2.073 8.448 10.390 pw_transfer 1559 11.6 0.087 0.103 10.100 10.222 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.873 10.001 multiply_cannon_metrocomm4 17689 15.6 0.067 0.081 3.604 9.832 mp_irecv_dv 50625 16.2 3.474 9.564 3.474 9.564 dbcsr_mm_accdrv_process 41830 16.2 5.636 5.987 8.809 8.972 fft_wrap_pw1pw2_140 527 13.2 1.421 1.443 8.492 8.634 rs_pw_transfer 1054 12.0 0.014 0.015 6.332 8.576 cp_fm_cholesky_decompose 22 10.9 8.353 8.377 8.353 8.377 wfi_extrapolate 11 7.9 0.001 0.001 8.015 8.015 grid_integrate_task_list 129 12.3 7.310 7.890 7.310 7.890 cp_fm_upper_to_full 105 14.8 5.800 7.406 5.800 7.406 fft3d_ps 1301 14.7 2.764 3.003 6.974 7.059 dbcsr_complete_redistribute 395 12.7 1.171 1.197 5.103 6.957 mp_alltoall_d11v 2423 14.1 5.364 6.111 5.364 6.111 calculate_dm_sparse 129 9.5 0.001 0.001 5.965 6.072 grid_collocate_task_list 129 9.7 5.003 5.850 5.003 5.850 mp_sum_l 8010 12.9 3.972 5.790 3.972 5.790 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 5.049 5.749 potential_pw2rs 129 12.3 0.020 0.022 5.681 5.720 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.659 5.665 mp_allgather_i34 2527 14.6 1.982 5.589 1.982 5.589 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.702 5.554 mp_waitany 11836 13.9 2.565 4.894 2.565 4.894 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.651 4.809 rs_pw_transfer_RS2PW_140 140 11.5 0.336 0.357 2.040 4.296 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.216 4.253 transfer_fm_to_dbcsr 11 9.9 0.018 0.021 2.465 4.239 mp_alltoall_i22 718 14.1 2.108 4.084 2.108 4.084 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=195.828000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=901.090909, yerr=13.892147 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 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 1.166971E+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 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58304. MP_Allreduce 11065 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 0.026 0.045 205.677 205.678 qs_mol_dyn_low 1 2.0 0.003 0.008 205.222 205.236 qs_forces 11 3.9 0.014 0.022 205.057 205.061 qs_energies 11 4.9 0.001 0.001 197.634 197.650 scf_env_do_scf 11 5.9 0.001 0.001 180.054 180.061 velocity_verlet 10 3.0 0.019 0.026 134.295 134.299 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 129.829 129.830 qs_scf_new_mos 116 7.6 0.001 0.001 90.310 90.628 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.309 90.627 ot_scf_mini 116 9.6 0.003 0.003 85.705 86.066 dbcsr_multiply_generic 2485 12.5 0.186 0.192 82.077 82.742 multiply_cannon 2485 13.5 0.542 0.575 55.996 58.722 multiply_cannon_loop 2485 14.5 1.812 1.887 52.238 53.865 init_scf_loop 11 6.9 0.000 0.000 50.069 50.070 prepare_preconditioner 11 7.9 0.000 0.000 45.780 45.816 make_preconditioner 11 8.9 0.000 0.000 45.780 45.816 ot_mini 116 10.6 0.001 0.001 44.377 44.738 make_full_inverse_cholesky 11 9.9 0.012 0.023 39.320 44.339 rebuild_ks_matrix 127 8.3 0.001 0.001 31.110 31.404 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.020 31.109 31.403 multiply_cannon_multrec 29820 15.5 13.226 18.903 26.021 31.329 mp_waitall_1 146592 16.7 18.734 28.441 18.734 28.441 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.964 28.227 qs_ot_get_p 127 10.4 0.001 0.002 27.215 27.613 qs_ot_get_derivative 116 11.6 0.001 0.002 24.874 25.228 qs_ot_p2m_diag 82 11.4 0.338 0.385 22.518 22.576 make_m2s 4970 13.5 0.093 0.097 21.213 22.038 make_images 4970 14.5 1.927 2.261 20.907 21.731 cp_dbcsr_syevd 82 12.4 0.005 0.005 21.005 21.007 ot_diis_step 116 11.6 0.017 0.019 19.366 19.368 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.865 19.311 apply_single 127 13.6 0.001 0.001 18.864 19.310 cp_fm_cholesky_invert 11 10.9 18.366 18.378 18.366 18.378 cp_fm_diag_elpa 82 13.4 0.000 0.000 17.380 17.389 cp_fm_diag_elpa_base 82 14.4 16.365 16.693 17.372 17.382 cp_fm_upper_to_full 104 14.8 11.592 17.046 11.592 17.046 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.808 15.858 calculate_rho_elec 127 8.7 0.171 0.187 15.808 15.857 multiply_cannon_metrocomm3 29820 15.5 0.050 0.053 6.999 15.682 sum_up_and_integrate 127 10.3 0.139 0.151 15.594 15.624 integrate_v_rspace 127 11.3 0.004 0.004 15.455 15.490 dbcsr_complete_redistribute 393 12.7 1.532 1.679 9.655 13.442 dbcsr_mm_accdrv_process 61748 16.2 8.628 9.198 12.368 12.893 make_images_data 4970 15.5 0.065 0.071 11.451 12.840 hybrid_alltoall_any 5155 16.4 0.529 2.197 10.233 11.950 copy_fm_to_dbcsr 208 11.6 0.001 0.002 8.031 11.833 init_scf_run 11 5.9 0.000 0.001 11.551 11.552 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.550 11.552 multiply_cannon_sync_h2d 29820 15.5 10.324 11.205 10.324 11.205 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.538 10.782 pw_transfer 1535 11.6 0.085 0.101 10.178 10.261 transfer_fm_to_dbcsr 11 9.9 0.001 0.008 6.438 10.129 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.954 10.043 mp_alltoall_i22 712 14.1 5.671 9.501 5.671 9.501 density_rs2pw 127 9.7 0.006 0.006 7.957 9.456 cp_fm_cholesky_decompose 22 10.9 8.689 8.775 8.689 8.775 fft_wrap_pw1pw2_140 519 13.2 1.549 1.580 8.664 8.761 wfi_extrapolate 11 7.9 0.001 0.001 8.346 8.346 grid_integrate_task_list 127 12.3 7.453 7.966 7.453 7.966 multiply_cannon_metrocomm4 24850 15.5 0.084 0.097 2.855 7.783 mp_irecv_dv 75445 16.2 2.702 7.491 2.702 7.491 rs_pw_transfer 1038 11.9 0.013 0.015 5.466 7.022 fft3d_ps 1281 14.7 2.812 2.867 6.902 6.967 mp_alltoall_d11v 2401 14.1 5.976 6.629 5.976 6.629 calculate_dm_sparse 127 9.5 0.001 0.001 6.325 6.403 grid_collocate_task_list 127 9.7 5.104 5.828 5.104 5.828 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.719 5.775 potential_pw2rs 127 12.3 0.022 0.023 5.192 5.214 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.757 4.859 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.431 4.535 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.435 4.493 qs_energies_init_hamiltonians 11 5.9 0.003 0.007 4.484 4.493 mp_sum_l 7884 12.9 2.948 4.294 2.948 4.294 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=205.678000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1093.909091, yerr=15.453476 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 1.539469E+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 0.057 0.068 186.686 186.694 qs_mol_dyn_low 1 2.0 0.004 0.020 186.185 186.213 qs_forces 11 3.9 0.011 0.013 186.063 186.067 qs_energies 11 4.9 0.001 0.001 178.295 178.305 scf_env_do_scf 11 5.9 0.001 0.001 160.371 160.376 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 121.789 121.791 velocity_verlet 10 3.0 0.009 0.010 120.748 120.752 qs_scf_new_mos 116 7.6 0.001 0.001 81.388 81.551 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.387 81.550 ot_scf_mini 116 9.6 0.003 0.004 76.853 76.977 dbcsr_multiply_generic 2485 12.5 0.180 0.195 75.051 75.628 multiply_cannon 2485 13.5 0.549 0.583 54.617 58.259 multiply_cannon_loop 2485 14.5 0.800 0.846 51.371 52.551 ot_mini 116 10.6 0.001 0.001 39.673 39.824 init_scf_loop 11 6.9 0.000 0.000 38.423 38.424 prepare_preconditioner 11 7.9 0.000 0.000 34.350 34.375 make_preconditioner 11 8.9 0.000 0.000 34.350 34.375 mp_waitall_1 124680 16.7 27.391 34.225 27.391 34.225 make_full_inverse_cholesky 11 9.9 0.014 0.025 32.197 32.502 rebuild_ks_matrix 127 8.3 0.001 0.001 31.004 31.150 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 31.003 31.149 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.126 28.258 qs_ot_get_p 127 10.4 0.002 0.002 24.041 24.223 qs_ot_get_derivative 116 11.6 0.001 0.002 22.217 22.346 multiply_cannon_multrec 9940 15.5 10.265 14.442 17.760 21.909 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 13.498 21.003 cp_fm_cholesky_invert 11 10.9 19.966 19.973 19.966 19.973 qs_ot_p2m_diag 82 11.4 0.489 0.495 19.758 19.772 cp_dbcsr_syevd 82 12.4 0.005 0.006 18.470 18.473 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.492 17.765 apply_single 127 13.6 0.001 0.001 17.492 17.764 ot_diis_step 116 11.6 0.020 0.020 17.366 17.368 make_m2s 4970 13.5 0.065 0.069 16.144 17.110 make_images 4970 14.5 2.148 2.578 15.843 16.813 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.378 16.403 calculate_rho_elec 127 8.7 0.254 0.265 16.377 16.403 sum_up_and_integrate 127 10.3 0.178 0.187 15.720 15.769 integrate_v_rspace 127 11.3 0.004 0.004 15.542 15.597 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.156 15.170 cp_fm_diag_elpa_base 82 14.4 14.900 14.995 15.150 15.164 multiply_cannon_sync_h2d 9940 15.5 10.586 11.264 10.586 11.264 make_images_data 4970 15.5 0.055 0.064 9.488 11.006 init_scf_run 11 5.9 0.000 0.001 10.984 10.984 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.984 10.984 hybrid_alltoall_any 5155 16.4 0.835 3.733 9.189 10.646 pw_transfer 1535 11.6 0.086 0.095 10.357 10.384 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 10.135 10.172 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.779 8.882 fft_wrap_pw1pw2_140 519 13.2 1.895 1.926 8.791 8.834 cp_fm_cholesky_decompose 22 10.9 8.642 8.756 8.642 8.756 density_rs2pw 127 9.7 0.006 0.006 7.645 8.548 multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 4.927 8.238 grid_integrate_task_list 127 12.3 7.645 8.217 7.645 8.217 wfi_extrapolate 11 7.9 0.001 0.001 7.907 7.907 dbcsr_mm_accdrv_process 20590 16.1 3.216 4.441 7.153 7.815 mp_alltoall_d11v 2401 14.1 5.782 7.000 5.782 7.000 fft3d_ps 1281 14.7 2.743 2.811 6.643 6.678 calculate_dm_sparse 127 9.5 0.001 0.001 6.207 6.280 grid_collocate_task_list 127 9.7 5.439 6.159 5.439 6.159 dbcsr_complete_redistribute 393 12.7 2.125 2.191 5.588 5.971 rs_pw_transfer 1038 11.9 0.012 0.013 4.739 5.656 mp_allgather_i34 2485 14.5 1.468 5.518 1.468 5.518 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.352 5.364 qs_energies_init_hamiltonians 11 5.9 0.029 0.030 5.338 5.339 multiply_cannon_metrocomm4 7455 15.5 0.026 0.030 1.826 5.038 potential_pw2rs 127 12.3 0.025 0.026 5.003 5.021 mp_irecv_dv 28618 15.9 1.788 4.955 1.788 4.955 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.145 4.198 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.904 3.974 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.572 3.913 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.580 3.884 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.817 3.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.785 3.800 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.704 3.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=186.694000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1454.181818, yerr=20.435345 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.139887E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4057 58363. MP_Allreduce 11219 1499. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.079 312.273 312.281 qs_mol_dyn_low 1 2.0 0.003 0.004 311.634 311.666 qs_forces 11 3.9 0.004 0.005 311.484 311.492 qs_energies 11 4.9 0.001 0.001 301.882 301.888 scf_env_do_scf 11 5.9 0.001 0.001 278.466 278.473 velocity_verlet 10 3.0 0.002 0.003 222.852 222.865 scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 151.483 151.485 init_scf_loop 11 6.9 0.000 0.000 126.699 126.702 prepare_preconditioner 11 7.9 0.000 0.000 121.467 121.492 make_preconditioner 11 8.9 0.000 0.000 121.467 121.492 make_full_inverse_cholesky 11 9.9 0.038 0.039 97.760 118.562 qs_scf_new_mos 118 7.6 0.001 0.001 99.220 99.401 qs_scf_loop_do_ot 118 8.6 0.001 0.001 99.219 99.400 ot_scf_mini 118 9.6 0.004 0.004 94.130 94.253 dbcsr_multiply_generic 2535 12.6 0.214 0.227 87.022 87.805 cp_fm_upper_to_full 106 14.8 52.988 75.636 52.988 75.636 multiply_cannon 2535 13.6 0.686 0.730 61.864 62.607 multiply_cannon_loop 2535 14.6 1.074 1.094 57.452 59.417 ot_mini 118 10.6 0.001 0.001 47.436 47.597 dbcsr_complete_redistribute 397 12.7 4.036 4.157 29.994 42.734 rebuild_ks_matrix 129 8.3 0.001 0.001 39.220 39.337 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 39.220 39.336 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.366 39.057 mp_waitall_1 104820 16.8 31.340 36.649 31.340 36.649 qs_ks_update_qs_env 129 7.6 0.001 0.001 36.092 36.217 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.664 36.130 cp_fm_cholesky_invert 11 10.9 35.162 35.171 35.162 35.171 mp_alltoall_i22 720 14.1 21.431 34.271 21.431 34.271 qs_ot_get_p 129 10.4 0.002 0.002 30.818 30.962 qs_ot_get_derivative 118 11.6 0.002 0.002 26.555 26.668 qs_ot_p2m_diag 84 11.4 0.890 0.896 26.190 26.227 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.257 24.261 multiply_cannon_metrocomm3 10140 15.6 0.025 0.028 20.937 22.924 make_m2s 5070 13.6 0.076 0.078 19.888 21.592 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.458 21.477 calculate_rho_elec 129 8.7 0.484 0.485 21.458 21.476 make_images 5070 14.6 3.080 3.288 19.404 21.110 ot_diis_step 118 11.6 0.022 0.023 20.823 20.823 cp_fm_diag_elpa 84 13.4 0.000 0.000 20.698 20.699 cp_fm_diag_elpa_base 84 14.4 16.186 17.851 20.692 20.693 sum_up_and_integrate 129 10.3 0.323 0.327 20.410 20.490 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.979 20.249 apply_single 129 13.6 0.001 0.001 19.978 20.249 integrate_v_rspace 129 11.3 0.004 0.004 20.087 20.167 multiply_cannon_multrec 10140 15.6 10.438 12.404 18.328 18.407 multiply_cannon_sync_h2d 10140 15.6 14.396 14.440 14.396 14.440 hybrid_alltoall_any 5257 16.5 1.319 3.076 11.578 14.036 make_images_data 5070 15.6 0.064 0.068 11.458 13.952 init_scf_run 11 5.9 0.000 0.001 12.887 12.888 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.886 12.888 pw_transfer 1559 11.6 0.094 0.095 12.322 12.331 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 12.086 12.094 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.800 10.894 fft_wrap_pw1pw2_140 527 13.2 3.145 3.269 10.665 10.671 wfi_extrapolate 11 7.9 0.001 0.001 9.683 9.684 dbcsr_mm_accdrv_process 20958 16.1 4.259 6.137 7.638 9.591 mp_alltoall_d11v 2429 14.1 8.863 9.576 8.863 9.576 cp_fm_cholesky_decompose 22 10.9 9.522 9.547 9.522 9.547 grid_integrate_task_list 129 12.3 8.680 8.830 8.680 8.830 density_rs2pw 129 9.7 0.006 0.006 8.642 8.802 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 8.249 8.249 fft3d_ps 1301 14.7 2.876 2.890 7.074 7.150 calculate_dm_sparse 129 9.5 0.001 0.001 7.007 7.080 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.643 6.734 grid_collocate_task_list 129 9.7 6.509 6.563 6.509 6.563 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.384 6.520 rs_scatter_matrices 140 9.7 3.990 4.849 6.291 6.506 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=312.281000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2856.727273, yerr=156.236470 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 1.259713E+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 11882360. 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 0.035 0.115 86.383 86.385 qs_energies 1 2.0 0.000 0.000 85.698 85.716 ls_scf 1 3.0 0.000 0.000 84.796 84.803 dbcsr_multiply_generic 111 6.7 0.014 0.016 73.151 73.399 multiply_cannon 111 7.7 0.018 0.020 55.873 57.100 multiply_cannon_loop 111 8.7 0.225 0.237 52.450 53.849 ls_scf_main 1 4.0 0.000 0.000 53.052 53.052 density_matrix_trs4 2 5.0 0.002 0.003 47.307 47.374 ls_scf_init_scf 1 4.0 0.000 0.001 28.639 28.641 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.263 27.331 mp_waitall_1 11031 10.9 23.065 26.828 23.065 26.828 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.164 25.179 multiply_cannon_multrec 2664 9.7 8.166 8.887 15.523 17.262 multiply_cannon_sync_h2d 2664 9.7 13.326 15.700 13.326 15.700 make_m2s 222 7.7 0.008 0.010 13.458 13.969 make_images 222 8.7 0.099 0.111 13.436 13.948 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.889 12.918 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.509 8.969 make_images_data 222 9.7 0.004 0.005 7.984 8.510 hybrid_alltoall_any 227 10.6 0.216 1.847 6.854 8.142 dbcsr_mm_accdrv_process 4760 10.4 0.585 0.689 6.978 7.938 dbcsr_mm_accdrv_process_sort 4760 11.4 6.193 7.089 6.193 7.089 calculate_norms 4752 9.8 5.480 6.090 5.480 6.090 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.076 5.243 mp_sum_l 887 5.1 3.348 4.854 3.348 4.854 make_images_sizes 222 9.7 0.000 0.000 0.767 3.734 mp_alltoall_i44 222 10.7 0.767 3.734 0.767 3.734 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.483 3.706 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.065 3.550 mp_irecv_dv 6231 10.9 2.048 3.532 2.048 3.532 arnoldi_extremal 4 6.8 0.000 0.000 3.428 3.456 arnoldi_normal_ev 4 7.8 0.001 0.003 3.428 3.456 build_subspace 16 8.4 0.009 0.012 3.331 3.335 ls_scf_post 1 4.0 0.000 0.000 3.105 3.111 ls_scf_store_result 1 5.0 0.000 0.000 2.923 2.957 dbcsr_special_finalize 555 9.7 0.005 0.006 2.358 2.707 dbcsr_merge_single_wm 555 10.7 0.456 0.583 2.349 2.698 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.392 2.630 make_images_pack 222 9.7 2.201 2.616 2.203 2.618 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.459 2.552 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.450 2.064 2.452 dbcsr_sort_data 658 11.4 2.153 2.445 2.153 2.445 buffer_matrices_ensure_size 222 8.7 1.744 2.078 1.744 2.078 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.868 1.870 rebuild_ks_matrix 3 7.3 0.000 0.000 1.838 1.840 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.019 1.838 1.840 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.385000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 2.162266E+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 0.070 0.132 93.949 93.951 qs_energies 1 2.0 0.000 0.000 93.242 93.251 ls_scf 1 3.0 0.000 0.001 91.899 91.909 dbcsr_multiply_generic 111 6.7 0.016 0.025 77.325 77.629 multiply_cannon 111 7.7 0.028 0.038 53.898 60.009 ls_scf_main 1 4.0 0.001 0.024 57.067 57.071 multiply_cannon_loop 111 8.7 0.134 0.145 51.073 55.469 density_matrix_trs4 2 5.0 0.003 0.012 51.127 51.340 mp_waitall_1 9105 10.9 23.278 31.833 23.278 31.833 ls_scf_init_scf 1 4.0 0.000 0.001 31.029 31.030 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.626 29.725 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.195 27.209 multiply_cannon_multrec 1332 9.7 13.037 16.156 22.276 26.288 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 13.049 21.934 make_m2s 222 7.7 0.007 0.009 15.972 16.566 make_images 222 8.7 1.372 1.689 15.941 16.537 dbcsr_mm_accdrv_process 4041 10.4 0.323 0.509 8.834 10.428 make_images_data 222 9.7 0.004 0.005 9.580 10.419 hybrid_alltoall_any 227 10.6 0.541 2.535 8.917 10.335 dbcsr_mm_accdrv_process_sort 4041 11.4 8.359 9.904 8.359 9.904 mp_sum_l 887 5.1 5.987 9.440 5.987 9.440 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.217 7.798 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.738 7.758 mp_irecv_dv 3311 11.0 3.196 7.738 3.196 7.738 calculate_norms 2376 9.8 5.995 6.435 5.995 6.435 multiply_cannon_sync_h2d 1332 9.7 4.754 5.906 4.754 5.906 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.084 5.273 arnoldi_extremal 4 6.8 0.000 0.000 4.879 4.902 arnoldi_normal_ev 4 7.8 0.001 0.005 4.879 4.902 build_subspace 16 8.4 0.014 0.021 4.609 4.613 ls_scf_post 1 4.0 0.000 0.001 3.803 3.812 ls_scf_store_result 1 5.0 0.000 0.000 3.491 3.623 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.251 3.427 mp_allgather_i34 111 8.7 0.819 3.288 0.819 3.288 dbcsr_matrix_vector_mult_local 304 10.0 2.735 3.223 2.738 3.225 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.751 2.848 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.283 2.782 dbcsr_data_new 4174 10.1 2.111 2.402 2.111 2.402 make_images_pack 222 9.7 1.821 2.121 1.824 2.123 dbcsr_sort_data 436 11.2 1.850 2.103 1.850 2.103 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.047 2.049 rebuild_ks_matrix 3 7.3 0.000 0.000 2.013 2.015 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 2.013 2.015 make_images_sizes 222 9.7 0.000 0.000 0.619 1.965 mp_alltoall_i44 222 10.7 0.619 1.965 0.619 1.965 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.951000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1832.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 2.898661E+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 0.033 0.051 95.131 95.132 qs_energies 1 2.0 0.000 0.000 94.553 94.556 ls_scf 1 3.0 0.000 0.000 93.137 93.140 dbcsr_multiply_generic 111 6.7 0.016 0.016 77.297 77.623 ls_scf_main 1 4.0 0.000 0.000 58.248 58.251 multiply_cannon 111 7.7 0.031 0.053 52.968 57.779 multiply_cannon_loop 111 8.7 0.116 0.131 50.203 54.653 density_matrix_trs4 2 5.0 0.002 0.003 52.031 52.195 mp_waitall_1 7281 11.0 25.523 35.764 25.523 35.764 ls_scf_init_scf 1 4.0 0.000 0.001 31.096 31.099 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.818 29.917 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.448 27.463 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.964 24.179 multiply_cannon_multrec 888 9.7 12.527 14.749 21.103 24.023 make_m2s 222 7.7 0.006 0.007 17.251 18.002 make_images 222 8.7 1.580 1.855 17.213 17.964 make_images_data 222 9.7 0.004 0.004 10.339 11.495 hybrid_alltoall_any 227 10.6 0.637 2.932 9.843 11.160 mp_sum_l 887 5.1 5.396 9.430 5.396 9.430 dbcsr_mm_accdrv_process 3754 10.4 0.297 0.490 8.078 9.304 dbcsr_mm_accdrv_process_sort 3754 11.4 7.644 8.813 7.644 8.813 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.097 7.496 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.501 7.446 mp_irecv_dv 2335 11.1 2.485 7.387 2.485 7.387 multiply_cannon_sync_h2d 888 9.7 5.988 7.061 5.988 7.061 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.852 6.853 arnoldi_extremal 4 6.8 0.000 0.000 5.380 5.398 arnoldi_normal_ev 4 7.8 0.001 0.005 5.380 5.398 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.996 5.217 build_subspace 16 8.4 0.014 0.020 5.069 5.078 calculate_norms 1584 9.8 4.310 4.682 4.310 4.682 mp_allgather_i34 111 8.7 0.883 3.996 0.883 3.996 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.573 3.937 ls_scf_post 1 4.0 0.000 0.000 3.793 3.797 ls_scf_store_result 1 5.0 0.000 0.000 3.537 3.614 dbcsr_matrix_vector_mult_local 304 10.0 3.020 3.594 3.022 3.596 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.981 3.118 dbcsr_data_new 4116 9.9 2.113 2.460 2.113 2.460 make_images_sizes 222 9.7 0.000 0.000 1.071 2.435 mp_alltoall_i44 222 10.7 1.071 2.434 1.071 2.434 dbcsr_sort_data 325 11.1 1.887 2.134 1.887 2.134 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.980 1.982 rebuild_ks_matrix 3 7.3 0.000 0.000 1.961 1.963 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.961 1.963 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.132000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2215.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 3.340939E+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 0.040 0.059 99.832 99.833 qs_energies 1 2.0 0.000 0.000 99.090 99.096 ls_scf 1 3.0 0.000 0.001 97.410 97.418 dbcsr_multiply_generic 111 6.7 0.018 0.025 80.592 80.885 ls_scf_main 1 4.0 0.001 0.013 60.659 60.660 multiply_cannon 111 7.7 0.039 0.095 52.560 56.743 density_matrix_trs4 2 5.0 0.006 0.031 54.387 54.500 multiply_cannon_loop 111 8.7 0.152 0.165 47.528 51.417 ls_scf_init_scf 1 4.0 0.001 0.006 33.518 33.520 ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.190 32.287 mp_waitall_1 6369 11.0 24.333 31.156 24.333 31.156 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 29.657 29.672 multiply_cannon_multrec 1332 9.7 14.167 17.136 22.065 25.235 make_m2s 222 7.7 0.007 0.008 21.917 23.214 make_images 222 8.7 3.139 3.600 21.866 23.165 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.942 17.684 make_images_data 222 9.7 0.004 0.004 12.455 14.194 hybrid_alltoall_any 227 10.6 0.797 3.774 11.855 13.804 dbcsr_mm_accdrv_process 3641 10.4 0.286 0.487 7.529 9.060 dbcsr_mm_accdrv_process_sort 3641 11.4 7.090 8.564 7.090 8.564 mp_sum_l 887 5.1 4.545 7.753 4.545 7.753 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.083 6.173 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.537 6.159 mp_irecv_dv 3229 10.9 2.059 6.098 2.059 6.098 multiply_cannon_sync_h2d 1332 9.7 5.378 5.955 5.378 5.955 arnoldi_extremal 4 6.8 0.000 0.000 5.476 5.494 arnoldi_normal_ev 4 7.8 0.001 0.005 5.476 5.494 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.763 5.240 build_subspace 16 8.4 0.014 0.021 5.123 5.133 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.601 4.783 calculate_norms 2376 9.8 4.193 4.546 4.193 4.546 mp_allgather_i34 111 8.7 2.142 4.379 2.142 4.379 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.712 3.960 dbcsr_matrix_vector_mult_local 304 10.0 3.193 3.703 3.195 3.705 dbcsr_sort_data 658 11.4 3.086 3.331 3.086 3.331 ls_scf_post 1 4.0 0.000 0.002 3.233 3.238 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.099 3.173 dbcsr_special_finalize 555 9.7 0.006 0.007 2.835 3.105 dbcsr_merge_single_wm 555 10.7 0.536 0.658 2.826 3.096 ls_scf_store_result 1 5.0 0.000 0.000 2.979 3.030 dbcsr_data_release 10477 10.7 1.597 2.376 1.597 2.376 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.002 2.004 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.833000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2791.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 4.758204E+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 0.049 0.061 95.182 95.182 qs_energies 1 2.0 0.000 0.000 94.301 94.306 ls_scf 1 3.0 0.000 0.000 92.358 92.363 dbcsr_multiply_generic 111 6.7 0.018 0.019 73.251 73.421 ls_scf_main 1 4.0 0.000 0.000 58.654 58.655 multiply_cannon 111 7.7 0.085 0.143 54.013 58.241 multiply_cannon_loop 111 8.7 0.088 0.096 51.364 52.814 density_matrix_trs4 2 5.0 0.002 0.003 51.394 51.468 mp_waitall_1 5436 11.0 26.813 31.330 26.813 31.330 ls_scf_init_scf 1 4.0 0.001 0.001 30.189 30.190 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.862 28.895 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.716 26.737 multiply_cannon_multrec 444 9.7 13.708 16.296 20.782 22.642 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.820 16.796 make_m2s 222 7.7 0.005 0.005 14.534 15.514 make_images 222 8.7 2.037 2.473 14.466 15.446 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.653 14.719 hybrid_alltoall_any 227 10.6 0.796 3.815 8.915 10.691 make_images_data 222 9.7 0.003 0.004 9.149 10.597 multiply_cannon_sync_h2d 444 9.7 6.625 8.013 6.625 8.013 dbcsr_mm_accdrv_process 3003 10.4 0.351 0.403 6.757 7.859 dbcsr_mm_accdrv_process_sort 3003 11.4 6.395 7.456 6.395 7.456 arnoldi_extremal 4 6.8 0.000 0.000 6.207 6.226 arnoldi_normal_ev 4 7.8 0.002 0.005 6.207 6.226 build_subspace 16 8.4 0.015 0.019 5.806 5.818 mp_sum_l 887 5.1 2.723 4.881 2.723 4.881 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.618 4.824 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.309 4.576 dbcsr_matrix_vector_mult_local 304 10.0 3.706 4.177 3.708 4.180 mp_allgather_i34 111 8.7 1.227 4.044 1.227 4.044 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.559 4.010 mp_irecv_dv 1241 11.2 1.544 3.989 1.544 3.989 make_images_sizes 222 9.7 0.000 0.000 1.003 3.980 mp_alltoall_i44 222 10.7 1.003 3.979 1.003 3.979 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.922 3.940 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.679 3.736 calculate_norms 792 9.8 3.577 3.667 3.577 3.667 ls_scf_post 1 4.0 0.000 0.000 3.515 3.520 ls_scf_store_result 1 5.0 0.000 0.000 3.309 3.339 dbcsr_data_new 4608 9.7 1.791 2.290 1.791 2.290 dbcsr_finalize 304 7.8 0.062 0.077 2.190 2.270 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.155 2.157 rebuild_ks_matrix 3 7.3 0.000 0.000 2.121 2.122 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.121 2.122 dbcsr_merge_all 275 8.9 0.477 0.526 2.049 2.110 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.927 1.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=95.182000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3782.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 8.990904E+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 0.083 0.101 109.327 109.328 qs_energies 1 2.0 0.000 0.000 107.866 107.868 ls_scf 1 3.0 0.000 0.000 104.906 104.908 dbcsr_multiply_generic 111 6.7 0.024 0.026 77.204 77.409 ls_scf_main 1 4.0 0.000 0.000 66.355 66.355 density_matrix_trs4 2 5.0 0.002 0.003 56.945 56.996 multiply_cannon 111 7.7 0.147 0.241 50.134 53.062 multiply_cannon_loop 111 8.7 0.098 0.100 46.992 47.460 ls_scf_init_scf 1 4.0 0.001 0.001 34.670 34.670 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.951 32.964 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 30.209 30.216 mp_waitall_1 4527 11.1 24.006 27.517 24.006 27.517 make_m2s 222 7.7 0.005 0.005 23.240 24.485 make_images 222 8.7 3.563 3.867 23.133 24.374 multiply_cannon_multrec 444 9.7 17.817 18.381 22.442 22.999 hybrid_alltoall_any 227 10.6 1.651 3.618 13.206 16.583 make_images_data 222 9.7 0.003 0.004 13.572 15.942 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.761 12.440 multiply_cannon_sync_h2d 444 9.7 8.787 8.829 8.787 8.829 arnoldi_extremal 4 6.8 0.000 0.000 8.067 8.075 arnoldi_normal_ev 4 7.8 0.003 0.009 8.067 8.075 build_subspace 16 8.4 0.025 0.036 7.507 7.522 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.895 5.945 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.449 5.539 dbcsr_matrix_vector_mult_local 304 10.0 5.084 5.400 5.087 5.402 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.944 5.174 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.346 4.446 4.571 dbcsr_mm_accdrv_process_sort 1814 11.4 4.109 4.239 4.109 4.239 mp_allgather_i34 111 8.7 1.261 4.053 1.261 4.053 make_images_sizes 222 9.7 0.000 0.000 1.553 3.943 mp_alltoall_i44 222 10.7 1.553 3.943 1.553 3.943 ls_scf_post 1 4.0 0.000 0.000 3.881 3.883 ls_scf_store_result 1 5.0 0.000 0.000 3.586 3.633 calculate_norms 792 9.8 3.238 3.269 3.238 3.269 dbcsr_finalize 304 7.8 0.082 0.089 3.066 3.118 dbcsr_complete_redistribute 5 7.6 1.429 1.476 2.824 2.942 qs_energies_init_hamiltonians 1 3.0 0.002 0.005 2.930 2.930 dbcsr_merge_all 275 8.9 0.885 0.920 2.853 2.898 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.684 2.686 rebuild_ks_matrix 3 7.3 0.000 0.000 2.618 2.619 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.618 2.619 matrix_ls_to_qs 2 6.0 0.000 0.000 2.432 2.543 dbcsr_sort_data 325 11.1 2.435 2.494 2.435 2.494 dbcsr_data_new 6591 9.6 1.834 2.385 1.834 2.385 mp_sum_l 887 5.1 1.455 2.373 1.455 2.373 dbcsr_new_transposed 4 7.5 0.248 0.265 2.351 2.364 mp_alltoall_d11v 48 9.2 2.170 2.271 2.170 2.271 dbcsr_frobenius_norm 74 6.6 2.055 2.131 2.196 2.230 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.201 dbcsr_add_anytype 103 7.2 0.858 0.890 2.124 2.201 dbcsr_data_release 12724 10.6 1.982 2.187 1.982 2.187 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.328000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6953.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/edd4516f21e906c8b61ea482e109fdec03b276f6_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 593.104896E+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 886158359. 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 0.066 0.153 438.865 438.938 qs_mol_dyn_low 1 2.0 0.004 0.033 437.060 437.098 qs_forces 5 3.8 0.019 0.123 436.848 436.853 qs_energies 5 4.8 0.010 0.135 432.510 432.566 scf_env_do_scf 5 5.8 0.001 0.010 415.002 415.006 scf_env_do_scf_inner_loop 105 6.6 0.005 0.026 364.926 364.932 qs_scf_new_mos 105 7.6 0.000 0.001 294.736 295.451 qs_scf_loop_do_ot 105 8.6 0.003 0.052 294.735 295.451 ot_scf_mini 105 9.6 0.003 0.009 282.796 283.340 qs_ot_get_p 112 10.4 0.001 0.001 175.149 175.775 qs_ot_p2m_diag 40 11.0 0.020 0.030 158.799 158.977 dbcsr_multiply_generic 1445 12.2 0.124 0.130 155.643 158.916 cp_dbcsr_syevd 40 12.0 0.002 0.002 153.768 153.772 cp_fm_syevd 40 13.0 0.000 0.000 145.451 145.657 velocity_verlet 4 3.0 0.003 0.025 145.132 145.136 cp_fm_redistribute_end 40 14.0 69.333 138.363 69.356 138.376 cp_fm_syevd_base 40 14.0 68.975 138.030 68.975 138.030 multiply_cannon 1445 13.2 0.283 0.295 126.043 134.710 multiply_cannon_loop 1445 14.2 2.842 3.001 122.073 130.496 mp_waitall_1 488190 16.1 55.965 74.528 55.965 74.528 ot_mini 105 10.6 0.001 0.026 72.861 73.154 multiply_cannon_metrocomm3 69360 15.2 0.207 0.224 34.329 56.928 qs_ot_get_derivative 55 11.6 0.001 0.001 49.975 50.213 init_scf_loop 7 6.6 0.010 0.168 49.982 49.986 multiply_cannon_multrec 69360 15.2 28.516 34.320 38.463 44.118 prepare_preconditioner 7 7.6 0.000 0.001 42.914 42.947 make_preconditioner 7 8.6 0.001 0.030 42.914 42.947 rebuild_ks_matrix 110 8.4 0.000 0.000 41.868 42.281 qs_ks_build_kohn_sham_matrix 110 9.4 0.014 0.055 41.868 42.281 qs_ks_update_qs_env 112 7.6 0.001 0.001 38.526 38.928 rs_pw_transfer 690 11.5 0.011 0.012 35.818 37.546 qs_rho_update_rho_low 110 7.6 0.001 0.013 37.029 37.418 calculate_rho_elec 110 8.6 0.030 0.033 37.029 37.417 make_full_inverse_cholesky 7 9.6 0.000 0.000 32.180 32.256 multiply_cannon_sync_h2d 69360 15.2 27.378 31.942 27.378 31.942 density_rs2pw 110 9.6 0.006 0.007 29.385 30.868 multiply_cannon_metrocomm1 69360 15.2 0.096 0.105 8.543 25.210 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.641 24.160 apply_single 62 13.6 0.000 0.000 23.641 24.160 ot_new_cg_direction 55 11.6 0.001 0.011 22.019 22.031 cp_fm_cholesky_invert 7 10.6 21.550 21.593 21.550 21.593 mp_sum_l 4764 12.2 17.505 21.295 17.505 21.295 qs_ot_get_orbitals 105 10.6 0.001 0.001 18.445 19.072 sum_up_and_integrate 60 10.3 0.029 0.066 18.434 18.466 integrate_v_rspace 60 11.3 0.002 0.019 18.405 18.423 mp_sendrecv_dv 168740 12.6 17.452 17.859 17.452 17.859 rs_pw_transfer_RS2PW_30 110 11.6 1.550 1.643 14.632 17.719 pw_transfer 1645 12.4 0.083 0.104 16.613 17.324 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 16.470 17.180 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 16.922 17.130 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 15.126 15.274 init_scf_run 5 5.8 0.000 0.001 14.210 14.211 scf_env_initial_rho_setup 5 6.8 0.005 0.063 14.210 14.211 fft_wrap_pw1pw2_240 915 15.0 1.172 1.266 13.399 14.014 calculate_dm_sparse 110 9.5 0.000 0.001 13.671 13.973 check_diag 80 13.5 8.597 8.952 13.715 13.912 potential_pw2rs 60 12.3 0.003 0.004 13.619 13.838 qs_vxc_create 110 10.4 0.004 0.029 12.490 12.554 make_m2s 2890 13.2 0.076 0.082 11.755 12.510 make_images 2890 14.2 0.244 0.263 11.651 12.405 fft3d_pb 915 16.0 2.354 2.614 11.498 12.334 dbcsr_mm_accdrv_process 154766 15.8 6.182 6.412 9.822 10.667 make_full_single_inverse 7 9.6 0.003 0.034 10.146 10.180 mp_alltoall_z22v 2340 17.7 8.807 10.165 8.807 10.165 cp_fm_cholesky_decompose 14 10.2 10.010 10.025 10.010 10.025 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=438.938000, 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: edd4516f21e906c8b61ea482e109fdec03b276f6 Summary: empty Status: OK