=== 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: 992aa927d070b294a3f7bcdbda4f1ad818fbb7c6 ################# 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/01 job id: 48522974 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/02 job id: 48522975 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/03 job id: 48522976 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/04 job id: 48522977 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/05 job id: 48522978 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/06 job id: 48522981 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/07 job id: 48522982 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/08 job id: 48522983 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/09 job id: 48522984 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/10 job id: 48522986 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/11 job id: 48522987 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/12 job id: 48522988 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/13 job id: 48522990 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/14 job id: 48522991 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/15 job id: 48522992 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/16 job id: 48522993 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/17 job id: 48522994 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/18 job id: 48522995 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/19 job id: 48522996 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/20 job id: 48522998 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/21 job id: 48522999 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/22 job id: 48523000 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/23 job id: 48523001 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/24 job id: 48523002 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/25 job id: 48523003 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/26 job id: 48523004 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/27 job id: 48523005 --- 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/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 0.036 0.045 133.784 133.785 farming_run 1 2.0 133.159 133.161 133.732 133.734 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.498718E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.027 115.057 115.058 qs_energies 1 2.0 0.000 0.000 114.728 114.732 mp2_main 1 3.0 0.000 0.000 112.690 112.694 mp2_gpw_main 1 4.0 0.045 0.314 111.709 111.713 mp2_ri_gpw_compute_in 1 5.0 0.171 0.174 92.654 93.078 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.669 55.093 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.164 41.045 46.177 get_2c_integrals 1 6.0 0.008 0.009 37.066 37.813 integrate_v_rspace 273 8.0 0.439 0.454 24.620 29.525 pw_transfer 6555 10.6 0.378 0.406 26.828 27.260 fft_wrap_pw1pw2 5465 11.4 0.044 0.045 25.440 25.974 grid_integrate_task_list 273 9.0 20.532 25.896 20.532 25.896 fft_wrap_pw1pw2_100 2178 12.4 1.119 1.293 22.995 23.510 compute_2c_integrals 1 7.0 0.002 0.003 19.406 19.408 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.625 19.142 mp2_eri_2c_integrate_gpw 1 9.0 2.363 2.411 18.622 19.138 rpa_ri_compute_en 1 5.0 0.020 0.024 18.649 18.823 cp_fm_cholesky_decompose 12 8.2 17.579 18.346 17.579 18.346 cholesky_decomp 1 7.0 0.000 0.000 16.504 17.272 fft3d_s 5443 13.4 16.126 16.458 16.148 16.480 ao_to_mo_and_store_B_mult_1 272 7.0 10.781 15.317 10.781 15.317 calculate_wavefunction 272 8.0 5.411 5.557 12.325 13.032 rpa_num_int 1 6.0 0.000 0.004 10.590 10.591 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.577 10.589 calc_mat_Q 8 8.0 0.000 0.000 9.452 9.539 contract_S_to_Q 8 9.0 0.000 0.000 8.873 8.962 calc_potential_gpw 544 9.5 0.005 0.005 8.257 8.748 parallel_gemm_fm 14 9.1 0.000 0.000 8.463 8.565 parallel_gemm_fm_cosma 14 10.1 8.463 8.565 8.463 8.565 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.100 8.445 potential_pw2rs 545 10.0 0.107 0.108 7.487 8.085 collocate_single_gaussian 272 10.0 0.039 0.042 7.354 7.650 create_integ_mat 1 6.0 0.022 0.028 7.541 7.541 array2fm 1 7.0 0.000 0.000 6.591 6.948 pw_scatter_s 2720 13.7 4.348 4.494 4.348 4.494 pw_gather_s 2722 13.2 3.452 3.771 3.452 3.771 array2fm_buffer_send 1 8.0 2.965 3.138 2.965 3.138 pw_poisson_solve 545 10.5 1.124 1.208 2.216 2.491 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.708500, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 0.029 0.039 421.626 421.639 farming_run 1 2.0 420.999 421.016 421.578 421.591 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.235599E+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 19427498. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 218.216 218.223 qs_energies 1 2.0 0.000 0.000 217.973 217.989 scf_env_do_scf 1 3.0 0.000 0.000 115.348 115.352 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.412 114.422 rebuild_ks_matrix 4 6.0 0.000 0.000 114.411 114.421 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 114.411 114.421 hfx_ks_matrix 4 8.0 0.001 0.001 114.060 114.068 integrate_four_center 4 9.0 0.154 0.470 114.060 114.068 integrate_four_center_main 4 10.0 0.127 0.649 102.188 105.727 integrate_four_center_bin 264 11.0 102.061 105.284 102.061 105.284 mp2_main 1 3.0 0.000 0.000 102.329 102.345 mp2_gpw_main 1 4.0 0.048 0.066 101.237 101.254 init_scf_loop 1 4.0 0.000 0.000 97.391 97.394 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.029 75.183 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.819 54.973 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.154 41.347 46.300 integrate_v_rspace 95 8.0 0.396 0.564 27.818 32.636 pw_transfer 2240 10.6 0.145 0.163 29.528 29.900 fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.530 28.921 mp2_ri_gpw_compute_en 1 5.0 0.061 0.078 27.043 28.737 ao_to_mo_and_store_B_mult_1 91 7.0 10.792 28.678 10.792 28.678 grid_integrate_task_list 95 9.0 23.236 28.287 23.236 28.287 fft_wrap_pw1pw2_100 730 12.4 1.281 1.458 26.271 26.688 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.888 25.221 25.231 get_2c_integrals 1 6.0 0.000 0.000 20.111 20.147 compute_2c_integrals 1 7.0 0.003 0.006 19.096 19.099 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.625 18.965 mp2_eri_2c_integrate_gpw 1 9.0 1.724 1.862 18.624 18.965 fft3d_s 1823 13.4 18.513 18.869 18.527 18.882 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.955 17.956 calculate_wavefunction 91 8.0 2.008 2.036 9.620 9.806 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.590 8.805 9.419 potential_pw2rs 186 10.0 0.033 0.036 8.415 9.035 local_gemm 172 8.0 8.246 8.854 8.246 8.854 mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.508 8.191 8.758 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.155 8.498 calc_potential_gpw 182 9.5 0.002 0.002 7.913 8.202 collocate_single_gaussian 91 10.0 0.016 0.020 7.759 7.970 mp_sync 37 10.5 3.815 7.606 3.815 7.606 mp_sendrecv_dm3 2068 8.0 6.234 6.800 6.234 6.800 integrate_four_center_load 4 10.0 0.000 0.000 6.768 6.772 hfx_load_balance 1 11.0 0.000 0.000 6.768 6.772 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.439 6.339 6.439 pw_gather_s 912 13.2 4.476 4.956 4.476 4.956 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.233350, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1492.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.911104E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 54.246 54.253 qs_mol_dyn_low 1 2.0 0.004 0.008 53.939 53.952 qs_forces 11 3.9 0.003 0.005 53.877 53.884 qs_energies 11 4.9 0.001 0.002 52.382 52.407 scf_env_do_scf 11 5.9 0.000 0.001 46.406 46.411 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 44.362 44.366 qs_scf_new_mos 108 7.5 0.000 0.001 34.442 34.758 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.441 34.758 dbcsr_multiply_generic 2286 12.5 0.094 0.099 33.994 34.528 ot_scf_mini 108 9.5 0.002 0.002 32.678 32.852 multiply_cannon 2286 13.5 0.187 0.193 26.386 28.232 multiply_cannon_loop 2286 14.5 1.843 1.943 25.752 27.627 velocity_verlet 10 3.0 0.001 0.002 27.085 27.088 ot_mini 108 10.5 0.001 0.001 19.700 19.935 qs_ot_get_derivative 108 11.5 0.001 0.004 16.641 16.816 mp_waitall_1 245248 16.5 8.661 14.794 8.661 14.794 multiply_cannon_metrocomm3 54864 15.5 0.074 0.080 6.235 12.917 multiply_cannon_multrec 54864 15.5 3.618 5.664 7.555 10.947 qs_ot_get_p 119 10.4 0.001 0.001 8.168 8.467 rebuild_ks_matrix 119 8.3 0.000 0.000 7.752 7.912 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.752 7.911 mp_sum_l 7287 12.8 5.748 7.541 5.748 7.541 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.823 6.974 multiply_cannon_sync_h2d 54864 15.5 5.123 6.592 5.123 6.592 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.866 6.284 dbcsr_mm_accdrv_process 76910 16.1 1.838 2.886 3.851 5.512 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.164 5.278 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.245 5.277 init_scf_run 11 5.9 0.000 0.001 4.672 4.673 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.672 4.672 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.447 4.448 sum_up_and_integrate 119 10.3 0.012 0.014 4.362 4.369 integrate_v_rspace 119 11.3 0.002 0.003 4.350 4.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.264 4.264 cp_fm_redistribute_end 50 14.0 2.175 4.241 2.181 4.244 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.093 4.233 calculate_rho_elec 119 8.7 0.011 0.017 4.093 4.232 cp_fm_diag_elpa_base 50 14.0 2.058 4.141 2.062 4.148 calculate_dm_sparse 119 9.5 0.000 0.001 2.977 3.144 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.925 3.138 apply_single 119 13.6 0.000 0.000 2.925 3.138 multiply_cannon_metrocomm1 54864 15.5 0.058 0.064 1.844 3.084 ot_diis_step 108 11.5 0.006 0.006 2.777 2.778 acc_transpose_blocks 54864 15.5 0.232 0.257 2.224 2.741 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.584 2.670 jit_kernel_multiply 13 15.8 1.949 2.537 1.949 2.537 calculate_first_density_matrix 1 7.0 0.000 0.001 2.410 2.414 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.225 2.227 wfi_extrapolate 11 7.9 0.001 0.001 2.193 2.194 density_rs2pw 119 9.7 0.004 0.004 2.055 2.184 grid_integrate_task_list 119 12.3 2.017 2.117 2.017 2.117 mp_sum_d 4135 12.0 1.474 2.061 1.474 2.061 init_scf_loop 11 6.9 0.000 0.001 2.029 2.029 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.897 1.971 potential_pw2rs 119 12.3 0.004 0.004 1.741 1.751 pw_transfer 1439 11.6 0.052 0.058 1.578 1.650 make_m2s 4572 13.5 0.054 0.057 1.555 1.610 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.503 1.574 mp_alltoall_d11v 2130 13.8 1.339 1.540 1.339 1.540 make_images 4572 14.5 0.133 0.139 1.473 1.527 acc_transpose_blocks_sync 164592 16.5 1.216 1.450 1.216 1.450 transfer_rs2pw 487 10.6 0.005 0.006 1.336 1.444 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.382 1.418 grid_collocate_task_list 119 9.7 1.347 1.411 1.347 1.411 mp_waitany 12084 13.8 1.278 1.376 1.278 1.376 fft3d_ps 1201 14.6 0.367 0.475 1.217 1.286 transfer_pw2rs 487 13.2 0.006 0.006 1.279 1.286 dbcsr_dot_sd 1205 11.9 0.049 0.058 0.850 1.275 fft_wrap_pw1pw2_140 487 13.2 0.141 0.154 1.168 1.240 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.253000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 488.423424E+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 844732. 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 0.207 0.384 39.594 39.598 qs_mol_dyn_low 1 2.0 0.003 0.003 38.436 38.444 qs_forces 11 3.9 0.002 0.003 38.380 38.380 qs_energies 11 4.9 0.004 0.009 36.689 36.692 scf_env_do_scf 11 5.9 0.001 0.002 31.601 31.602 scf_env_do_scf_inner_loop 108 6.5 0.003 0.009 29.188 29.190 dbcsr_multiply_generic 2286 12.5 0.101 0.105 21.974 22.322 qs_scf_new_mos 108 7.5 0.001 0.001 20.599 20.826 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.598 20.826 ot_scf_mini 108 9.5 0.003 0.003 19.687 19.854 multiply_cannon 2286 13.5 0.210 0.218 16.882 18.382 velocity_verlet 10 3.0 0.001 0.002 18.263 18.264 multiply_cannon_loop 2286 14.5 1.198 1.259 15.719 17.130 ot_mini 108 10.5 0.001 0.001 12.129 12.360 mp_waitall_1 200699 16.5 5.546 10.706 5.546 10.706 qs_ot_get_derivative 108 11.5 0.001 0.002 9.759 9.928 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.060 9.463 multiply_cannon_multrec 27432 15.5 1.807 4.129 6.119 8.995 rebuild_ks_matrix 119 8.3 0.000 0.000 6.786 6.927 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.785 6.926 dbcsr_mm_accdrv_process 47894 16.0 3.573 5.750 4.231 6.305 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.949 6.078 qs_ot_get_p 119 10.4 0.001 0.001 4.642 4.873 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.708 4.562 mp_sum_l 7287 12.8 2.045 4.077 2.045 4.077 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.015 4.065 apply_single 119 13.6 0.000 0.000 3.014 4.065 init_scf_run 11 5.9 0.000 0.001 3.845 3.846 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.845 3.846 sum_up_and_integrate 119 10.3 0.025 0.028 3.694 3.703 integrate_v_rspace 119 11.3 0.003 0.012 3.669 3.682 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.580 3.606 calculate_rho_elec 119 8.7 0.021 0.024 3.579 3.605 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.000 3.018 make_m2s 4572 13.5 0.052 0.054 2.602 2.936 make_images 4572 14.5 0.209 0.251 2.514 2.852 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.597 2.598 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.314 2.400 init_scf_loop 11 6.9 0.001 0.003 2.392 2.394 calculate_first_density_matrix 1 7.0 0.001 0.004 2.336 2.338 ot_diis_step 108 11.5 0.010 0.011 2.322 2.322 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.280 2.280 cp_fm_redistribute_end 50 14.0 1.157 2.255 1.160 2.258 cp_fm_diag_elpa_base 50 14.0 1.066 2.166 1.094 2.199 multiply_cannon_sync_h2d 27432 15.5 1.691 2.179 1.691 2.179 calculate_dm_sparse 119 9.5 0.000 0.001 2.051 2.132 density_rs2pw 119 9.7 0.004 0.004 1.883 1.965 grid_integrate_task_list 119 12.3 1.846 1.954 1.846 1.954 acc_transpose_blocks 27432 15.5 0.113 0.120 1.618 1.946 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.890 1.893 pw_transfer 1439 11.6 0.065 0.069 1.827 1.857 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.736 1.768 jit_kernel_multiply 9 16.6 0.601 1.728 0.601 1.728 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.666 1.703 make_images_data 4572 15.5 0.048 0.055 1.238 1.569 prepare_preconditioner 11 7.9 0.000 0.000 1.499 1.526 make_preconditioner 11 8.9 0.001 0.001 1.498 1.526 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.400 1.458 mp_alltoall_d11v 2130 13.8 1.210 1.451 1.210 1.451 wfi_extrapolate 11 7.9 0.001 0.001 1.450 1.450 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.109 1.449 potential_pw2rs 119 12.3 0.006 0.006 1.414 1.424 fft_wrap_pw1pw2_140 487 13.2 0.159 0.167 1.384 1.416 fft3d_ps 1201 14.6 0.517 0.573 1.372 1.398 grid_collocate_task_list 119 9.7 1.288 1.343 1.288 1.343 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.247 1.255 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.197 1.247 transfer_rs2pw 487 10.6 0.005 0.005 1.071 1.147 mp_sum_d 4135 12.0 0.560 1.070 0.560 1.070 mp_allgather_i34 2286 14.5 0.585 0.987 0.585 0.987 qs_energies_init_hamiltonians 11 5.9 0.005 0.010 0.968 0.969 acc_transpose_blocks_sync 82296 16.5 0.822 0.944 0.822 0.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.894 0.907 transfer_pw2rs 487 13.2 0.005 0.005 0.881 0.885 acc_transpose_blocks_kernels 27432 16.5 0.189 0.276 0.657 0.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.598000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.000000, yerr=1.705606 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 522.461184E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 31.844 31.848 qs_mol_dyn_low 1 2.0 0.003 0.004 31.536 31.544 qs_forces 11 3.9 0.002 0.003 31.481 31.482 qs_energies 11 4.9 0.002 0.008 29.928 29.932 scf_env_do_scf 11 5.9 0.001 0.001 25.291 25.292 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 22.910 22.911 dbcsr_multiply_generic 2286 12.5 0.096 0.101 16.779 16.853 qs_scf_new_mos 108 7.5 0.001 0.001 15.256 15.273 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.255 15.273 velocity_verlet 10 3.0 0.002 0.002 14.992 14.993 ot_scf_mini 108 9.5 0.002 0.003 14.501 14.511 multiply_cannon 2286 13.5 0.193 0.196 13.571 14.264 multiply_cannon_loop 2286 14.5 0.861 0.925 12.798 13.523 ot_mini 108 10.5 0.001 0.001 8.969 8.984 qs_ot_get_derivative 108 11.5 0.001 0.001 7.486 7.496 multiply_cannon_multrec 18288 15.5 1.883 2.898 6.949 7.268 rebuild_ks_matrix 119 8.3 0.000 0.000 5.975 5.993 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.975 5.993 dbcsr_mm_accdrv_process 38222 16.0 4.915 5.723 4.973 5.788 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.260 5.277 mp_waitall_1 158411 16.6 2.536 3.630 2.536 3.630 sum_up_and_integrate 119 10.3 0.030 0.031 3.553 3.560 integrate_v_rspace 119 11.3 0.002 0.003 3.523 3.533 init_scf_run 11 5.9 0.000 0.001 3.433 3.433 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.433 3.433 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.823 3.416 qs_ot_get_p 119 10.4 0.001 0.001 3.313 3.334 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.239 3.243 calculate_rho_elec 119 8.7 0.031 0.032 3.239 3.242 init_scf_loop 11 6.9 0.001 0.003 2.364 2.365 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.432 2.355 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.995 2.343 apply_single 119 13.6 0.000 0.000 1.995 2.343 calculate_first_density_matrix 1 7.0 0.000 0.003 2.224 2.225 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.218 2.223 make_m2s 4572 13.5 0.044 0.046 1.790 1.951 density_rs2pw 119 9.7 0.004 0.004 1.804 1.936 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.922 1.922 grid_integrate_task_list 119 12.3 1.803 1.884 1.803 1.884 make_images 4572 14.5 0.195 0.207 1.706 1.865 calculate_dm_sparse 119 9.5 0.000 0.000 1.837 1.852 pw_transfer 1439 11.6 0.065 0.069 1.805 1.814 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.713 1.724 acc_transpose_blocks 18288 15.5 0.080 0.082 1.618 1.710 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.688 1.692 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.670 1.687 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.684 1.686 cp_fm_diag_elpa_base 50 14.0 1.648 1.664 1.669 1.686 prepare_preconditioner 11 7.9 0.000 0.000 1.597 1.599 make_preconditioner 11 8.9 0.000 0.001 1.597 1.599 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.459 1.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.528 1.535 ot_diis_step 108 11.5 0.011 0.011 1.465 1.466 mp_sum_l 7287 12.8 1.052 1.406 1.052 1.406 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.385 1.396 potential_pw2rs 119 12.3 0.007 0.008 1.329 1.334 grid_collocate_task_list 119 9.7 1.233 1.311 1.233 1.311 fft3d_ps 1201 14.6 0.525 0.543 1.282 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.179 1.185 multiply_cannon_sync_h2d 18288 15.5 1.039 1.169 1.039 1.169 wfi_extrapolate 11 7.9 0.001 0.001 1.156 1.156 transfer_rs2pw 487 10.6 0.005 0.005 0.998 1.143 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.976 0.977 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.937 0.955 make_images_data 4572 15.5 0.047 0.051 0.765 0.926 hybrid_alltoall_any 4725 16.4 0.058 0.115 0.662 0.853 acc_transpose_blocks_sync 54864 16.5 0.735 0.821 0.735 0.821 transfer_pw2rs 487 13.2 0.004 0.004 0.813 0.816 mp_alltoall_d11v 2130 13.8 0.662 0.796 0.662 0.796 acc_transpose_blocks_kernels 18288 16.5 0.216 0.222 0.784 0.791 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.787 0.788 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.676 0.747 transfer_rs2pw_140 130 11.5 0.117 0.120 0.542 0.681 cp_fm_cholesky_invert 11 10.9 0.674 0.678 0.674 0.678 mp_waitany 9880 13.7 0.558 0.676 0.558 0.676 mp_alltoall_z22v 1201 16.6 0.608 0.673 0.608 0.673 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.848000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.272727, yerr=2.004128 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 556.822528E+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 0.029 0.046 36.963 36.965 qs_mol_dyn_low 1 2.0 0.004 0.040 36.712 36.721 qs_forces 11 3.9 0.035 0.041 36.628 36.655 qs_energies 11 4.9 0.008 0.046 34.888 34.947 scf_env_do_scf 11 5.9 0.001 0.001 29.320 29.321 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.954 25.954 dbcsr_multiply_generic 2286 12.5 0.110 0.112 19.893 20.045 velocity_verlet 10 3.0 0.002 0.002 18.397 18.399 qs_scf_new_mos 108 7.5 0.001 0.001 17.896 17.955 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.895 17.954 ot_scf_mini 108 9.5 0.002 0.003 16.866 16.924 multiply_cannon 2286 13.5 0.218 0.225 16.170 16.689 multiply_cannon_loop 2286 14.5 1.534 1.639 15.216 15.548 ot_mini 108 10.5 0.001 0.001 10.402 10.473 multiply_cannon_multrec 27432 15.5 2.452 3.102 9.007 9.295 qs_ot_get_derivative 108 11.5 0.001 0.001 8.533 8.591 dbcsr_mm_accdrv_process 47916 15.9 6.125 7.730 6.454 7.792 rebuild_ks_matrix 119 8.3 0.000 0.000 6.336 6.391 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.336 6.390 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.616 5.666 init_scf_run 11 5.9 0.000 0.001 3.712 3.714 scf_env_initial_rho_setup 11 6.9 0.011 0.015 3.712 3.714 qs_ot_get_p 119 10.4 0.001 0.001 3.609 3.683 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.142 3.543 sum_up_and_integrate 119 10.3 0.035 0.038 3.515 3.523 integrate_v_rspace 119 11.3 0.003 0.003 3.480 3.488 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.324 3.363 calculate_rho_elec 119 8.7 0.040 0.046 3.324 3.362 init_scf_loop 11 6.9 0.001 0.002 3.346 3.346 acc_transpose_blocks 27432 15.5 0.121 0.125 2.409 2.601 prepare_preconditioner 11 7.9 0.000 0.000 2.516 2.524 make_preconditioner 11 8.9 0.000 0.001 2.515 2.524 mp_waitall_1 137007 16.6 1.833 2.458 1.833 2.458 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.127 2.453 make_m2s 4572 13.5 0.054 0.056 2.274 2.392 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.329 2.358 calculate_first_density_matrix 1 7.0 0.001 0.011 2.305 2.318 make_images 4572 14.5 0.277 0.341 2.165 2.282 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.100 2.242 apply_single 119 13.6 0.000 0.000 2.100 2.242 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.195 2.207 calculate_dm_sparse 119 9.5 0.000 0.000 2.128 2.183 pw_transfer 1439 11.6 0.065 0.069 1.901 1.937 grid_integrate_task_list 119 12.3 1.821 1.931 1.821 1.931 density_rs2pw 119 9.7 0.004 0.004 1.785 1.928 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.809 1.849 ot_diis_step 108 11.5 0.012 0.012 1.828 1.829 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.813 1.815 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.794 1.794 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.651 1.666 acc_transpose_blocks_sync 82296 16.5 1.425 1.612 1.425 1.612 qs_energies_init_hamiltonians 11 5.9 0.037 0.052 1.524 1.584 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.557 1.564 cp_fm_diag_elpa_base 50 14.0 1.523 1.538 1.554 1.562 fft_wrap_pw1pw2_140 487 13.2 0.246 0.258 1.496 1.536 mp_sum_l 7287 12.8 1.021 1.375 1.021 1.375 fft3d_ps 1201 14.6 0.554 0.605 1.329 1.354 grid_collocate_task_list 119 9.7 1.249 1.344 1.249 1.344 wfi_extrapolate 11 7.9 0.001 0.001 1.343 1.343 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.798 1.332 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.287 1.304 potential_pw2rs 119 12.3 0.008 0.010 1.296 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.227 1.237 transfer_rs2pw 487 10.6 0.004 0.005 0.968 1.228 cp_fm_upper_to_full 72 14.2 0.807 1.149 0.807 1.149 jit_kernel_multiply 6 16.2 0.263 1.087 0.263 1.087 dbcsr_complete_redistribute 329 12.2 0.117 0.146 0.752 1.021 make_images_data 4572 15.5 0.047 0.051 0.847 0.970 hybrid_alltoall_any 4725 16.4 0.066 0.154 0.730 0.927 qs_env_update_s_mstruct 11 6.9 0.056 0.086 0.855 0.908 mp_alltoall_d11v 2130 13.8 0.745 0.887 0.745 0.887 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.878 mp_sum_d 4133 12.0 0.614 0.873 0.614 0.873 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.834 0.860 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.810 0.814 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.546 0.810 transfer_rs2pw_140 130 11.5 0.106 0.111 0.529 0.794 mp_waitany 7280 13.7 0.523 0.782 0.523 0.782 transfer_pw2rs 487 13.2 0.004 0.004 0.748 0.750 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.965000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.545455, yerr=3.285329 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 625.147904E+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 0.028 0.033 30.117 30.117 qs_mol_dyn_low 1 2.0 0.003 0.003 29.876 29.883 qs_forces 11 3.9 0.002 0.002 29.624 29.625 qs_energies 11 4.9 0.003 0.014 27.905 27.907 scf_env_do_scf 11 5.9 0.000 0.001 22.691 22.691 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 20.127 20.127 velocity_verlet 10 3.0 0.002 0.002 15.146 15.161 dbcsr_multiply_generic 2286 12.5 0.130 0.135 13.621 13.741 qs_scf_new_mos 108 7.5 0.001 0.001 12.396 12.431 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.395 12.430 ot_scf_mini 108 9.5 0.002 0.002 11.678 11.710 multiply_cannon 2286 13.5 0.222 0.227 10.884 11.261 multiply_cannon_loop 2286 14.5 0.644 0.667 9.963 10.175 ot_mini 108 10.5 0.001 0.001 6.696 6.734 multiply_cannon_multrec 9144 15.5 1.741 2.032 6.084 6.383 rebuild_ks_matrix 119 8.3 0.000 0.000 5.822 5.843 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.822 5.843 qs_ot_get_derivative 108 11.5 0.001 0.001 5.390 5.421 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.180 5.199 dbcsr_mm_accdrv_process 12550 15.8 3.547 4.278 4.232 4.320 init_scf_run 11 5.9 0.000 0.001 3.614 3.614 scf_env_initial_rho_setup 11 6.9 0.005 0.005 3.614 3.614 sum_up_and_integrate 119 10.3 0.037 0.041 3.496 3.501 integrate_v_rspace 119 11.3 0.003 0.003 3.459 3.464 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.399 3.406 calculate_rho_elec 119 8.7 0.060 0.061 3.398 3.406 qs_ot_get_p 119 10.4 0.001 0.001 3.077 3.108 init_scf_loop 11 6.9 0.000 0.001 2.539 2.540 calculate_first_density_matrix 1 7.0 0.000 0.000 2.447 2.451 mp_waitall_1 115863 16.7 1.573 2.083 1.573 2.083 pw_transfer 1439 11.6 0.065 0.068 2.023 2.034 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.028 2.030 make_m2s 4572 13.5 0.034 0.035 1.848 1.990 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.930 1.942 grid_integrate_task_list 119 12.3 1.866 1.936 1.866 1.936 calculate_dm_sparse 119 9.5 0.000 0.000 1.891 1.911 make_images 4572 14.5 0.272 0.304 1.759 1.901 density_rs2pw 119 9.7 0.003 0.004 1.777 1.855 jit_kernel_multiply 10 15.6 0.645 1.843 0.645 1.843 prepare_preconditioner 11 7.9 0.000 0.000 1.802 1.806 make_preconditioner 11 8.9 0.000 0.000 1.802 1.806 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.782 1.803 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.776 1.777 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.689 1.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.694 1.696 acc_transpose_blocks 9144 15.5 0.042 0.043 1.595 1.649 fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.573 1.588 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.509 1.517 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.472 1.480 cp_fm_diag_elpa_base 50 14.0 1.444 1.462 1.470 1.479 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.390 1.406 grid_collocate_task_list 119 9.7 1.300 1.389 1.300 1.389 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.355 1.356 fft3d_ps 1201 14.6 0.558 0.570 1.345 1.353 ot_diis_step 108 11.5 0.013 0.013 1.293 1.294 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.274 1.278 potential_pw2rs 119 12.3 0.010 0.011 1.265 1.268 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.227 1.266 apply_single 119 13.6 0.000 0.000 1.227 1.266 wfi_extrapolate 11 7.9 0.001 0.001 1.109 1.109 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.803 1.006 transfer_rs2pw 487 10.6 0.004 0.004 0.837 0.966 make_images_data 4572 15.5 0.042 0.046 0.787 0.957 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.472 0.954 mp_alltoall_d11v 2130 13.8 0.842 0.934 0.842 0.934 cp_fm_cholesky_invert 11 10.9 0.923 0.925 0.923 0.925 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.925 qs_env_update_s_mstruct 11 6.9 0.045 0.053 0.798 0.855 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.816 0.846 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.837 0.844 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.766 0.769 acc_transpose_blocks_sync 27432 16.5 0.722 0.753 0.722 0.753 jit_kernel_transpose 5 15.6 0.698 0.727 0.698 0.727 mp_alltoall_z22v 1201 16.6 0.659 0.687 0.659 0.687 transfer_pw2rs 487 13.2 0.003 0.004 0.675 0.676 mp_allgather_i34 2286 14.5 0.234 0.663 0.234 0.663 mp_sum_l 7287 12.8 0.403 0.614 0.403 0.614 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.117000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=591.090909, yerr=7.982419 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 776.769536E+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 0.024 0.057 43.852 43.853 qs_mol_dyn_low 1 2.0 0.003 0.003 43.606 43.614 qs_forces 11 3.9 0.002 0.002 43.106 43.107 qs_energies 11 4.9 0.004 0.004 41.091 41.094 scf_env_do_scf 11 5.9 0.001 0.001 34.885 34.885 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.018 27.020 velocity_verlet 10 3.0 0.002 0.004 24.597 24.657 dbcsr_multiply_generic 2286 12.5 0.139 0.142 19.303 19.458 qs_scf_new_mos 108 7.5 0.001 0.001 17.498 17.598 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.498 17.598 ot_scf_mini 108 9.5 0.002 0.002 16.330 16.435 multiply_cannon 2286 13.5 0.295 0.299 15.198 16.086 multiply_cannon_loop 2286 14.5 0.854 0.884 13.916 14.856 ot_mini 108 10.5 0.001 0.001 9.823 9.942 multiply_cannon_multrec 9144 15.5 3.393 5.069 8.830 8.924 qs_ot_get_derivative 108 11.5 0.001 0.001 7.758 7.863 init_scf_loop 11 6.9 0.001 0.001 7.838 7.839 rebuild_ks_matrix 119 8.3 0.000 0.000 7.194 7.338 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.193 7.338 prepare_preconditioner 11 7.9 0.000 0.000 6.877 6.892 make_preconditioner 11 8.9 0.000 0.000 6.877 6.892 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.442 6.766 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.478 6.609 dbcsr_mm_accdrv_process 12550 15.8 4.638 6.543 5.300 6.575 cp_fm_upper_to_full 72 14.2 3.188 4.562 3.188 4.562 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.130 4.185 calculate_rho_elec 119 8.7 0.118 0.121 4.129 4.185 init_scf_run 11 5.9 0.000 0.001 4.032 4.032 scf_env_initial_rho_setup 11 6.9 0.004 0.005 4.032 4.032 sum_up_and_integrate 119 10.3 0.065 0.066 3.854 3.860 integrate_v_rspace 119 11.3 0.004 0.004 3.789 3.796 qs_ot_get_p 119 10.4 0.001 0.001 3.544 3.690 mp_waitall_1 94719 16.7 2.349 3.371 2.349 3.371 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.792 3.230 dbcsr_complete_redistribute 329 12.2 0.314 0.320 2.021 2.859 pw_transfer 1439 11.6 0.068 0.069 2.630 2.635 make_m2s 4572 13.5 0.038 0.038 2.441 2.604 calculate_first_density_matrix 1 7.0 0.000 0.000 2.485 2.542 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.532 2.537 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.700 2.535 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.239 2.506 apply_single 119 13.6 0.000 0.000 2.239 2.506 make_images 4572 14.5 0.359 0.391 2.321 2.484 calculate_dm_sparse 119 9.5 0.000 0.000 2.374 2.427 mp_alltoall_i22 627 13.8 1.439 2.279 1.439 2.279 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.344 2.275 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.430 2.259 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.105 2.158 fft_wrap_pw1pw2_140 487 13.2 0.576 0.580 2.134 2.144 grid_integrate_task_list 119 12.3 2.080 2.116 2.080 2.116 density_rs2pw 119 9.7 0.003 0.004 2.087 2.106 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.093 2.095 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.056 2.057 ot_diis_step 108 11.5 0.014 0.015 2.039 2.040 acc_transpose_blocks 9144 15.5 0.044 0.045 1.912 1.958 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.876 1.876 mp_sum_l 7287 12.8 1.099 1.820 1.099 1.820 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.730 1.737 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.732 1.734 fft3d_ps 1201 14.6 0.594 0.606 1.627 1.631 grid_collocate_task_list 119 9.7 1.521 1.541 1.521 1.541 cp_fm_cholesky_invert 11 10.9 1.474 1.478 1.474 1.478 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.434 1.434 cp_fm_diag_elpa_base 50 14.0 1.285 1.338 1.432 1.433 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.370 1.424 wfi_extrapolate 11 7.9 0.001 0.001 1.423 1.423 mp_alltoall_d11v 2130 13.8 1.261 1.347 1.261 1.347 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.325 1.347 potential_pw2rs 119 12.3 0.014 0.014 1.305 1.308 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.102 1.307 make_images_data 4572 15.5 0.046 0.048 1.046 1.258 qs_env_update_s_mstruct 11 6.9 0.025 0.049 1.183 1.213 acc_transpose_blocks_sync 27432 16.5 1.082 1.123 1.082 1.123 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.001 1.048 jit_kernel_multiply 6 15.6 0.633 1.013 0.633 1.013 qs_create_task_list 11 7.9 0.008 0.008 0.937 0.950 generate_qs_task_list 11 8.9 0.366 0.386 0.929 0.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.926 0.940 mp_alltoall_z22v 1201 16.6 0.896 0.915 0.896 0.915 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.853000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=725.818182, yerr=19.139764 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.178944E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.039 81.141 81.152 qs_mol_dyn_low 1 2.0 0.004 0.007 80.840 80.862 qs_forces 11 3.9 0.003 0.003 80.768 80.779 qs_energies 11 4.9 0.001 0.002 77.936 77.956 scf_env_do_scf 11 5.9 0.000 0.001 69.225 69.239 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.879 63.889 dbcsr_multiply_generic 2055 12.4 0.105 0.108 50.921 51.181 qs_scf_new_mos 99 7.5 0.000 0.001 46.999 47.119 qs_scf_loop_do_ot 99 8.5 0.000 0.001 46.999 47.119 ot_scf_mini 99 9.5 0.002 0.002 44.621 44.741 multiply_cannon 2055 13.4 0.183 0.189 42.645 43.530 velocity_verlet 10 3.0 0.001 0.002 42.988 42.996 multiply_cannon_loop 2055 14.4 1.800 1.863 41.726 42.645 ot_mini 99 10.5 0.001 0.001 26.681 26.770 qs_ot_get_derivative 99 11.5 0.001 0.001 19.884 19.988 multiply_cannon_multrec 49320 15.4 11.399 12.155 17.353 18.027 rebuild_ks_matrix 110 8.3 0.000 0.001 14.368 14.508 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.368 14.508 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.598 12.726 mp_waitall_1 220248 16.4 10.831 11.602 10.831 11.602 multiply_cannon_sync_h2d 49320 15.4 9.618 10.293 9.618 10.293 qs_ot_get_p 110 10.4 0.001 0.001 9.499 9.660 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.818 8.363 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.202 7.721 apply_single 110 13.6 0.000 0.000 7.202 7.721 multiply_cannon_metrocomm3 49320 15.4 0.085 0.088 6.664 7.718 sum_up_and_integrate 110 10.3 0.036 0.042 6.899 6.916 integrate_v_rspace 110 11.3 0.003 0.004 6.863 6.889 init_scf_run 11 5.9 0.000 0.001 6.705 6.706 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.705 6.706 ot_diis_step 99 11.5 0.006 0.006 6.579 6.580 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.348 6.365 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.176 6.306 calculate_rho_elec 110 8.6 0.021 0.024 6.175 6.306 dbcsr_mm_accdrv_process 87628 16.1 3.017 3.119 5.824 6.101 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.527 5.528 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.349 5.405 init_scf_loop 11 6.9 0.000 0.001 5.321 5.323 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.984 5.007 cp_fm_diag_elpa_base 48 14.0 4.971 4.994 4.982 5.006 mp_sum_l 6594 12.7 4.004 4.683 4.004 4.683 wfi_extrapolate 11 7.9 0.001 0.001 3.976 3.976 make_m2s 4110 13.4 0.061 0.066 3.821 3.932 calculate_dm_sparse 110 9.5 0.001 0.001 3.735 3.877 make_images 4110 14.4 0.177 0.189 3.725 3.841 multiply_cannon_metrocomm1 49320 15.4 0.067 0.069 2.412 3.519 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.005 3.492 3.497 grid_integrate_task_list 110 12.3 3.261 3.431 3.261 3.431 density_rs2pw 110 9.6 0.004 0.005 3.220 3.398 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.177 3.233 prepare_preconditioner 11 7.9 0.000 0.000 3.193 3.211 make_preconditioner 11 8.9 0.000 0.000 3.193 3.210 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.135 3.189 pw_transfer 1331 11.6 0.055 0.065 2.967 3.041 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.982 3.023 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.878 2.956 calculate_first_density_matrix 1 7.0 0.001 0.005 2.631 2.636 acc_transpose_blocks 49320 15.4 0.215 0.223 2.554 2.631 fft_wrap_pw1pw2_140 451 13.1 0.390 0.435 2.480 2.564 jit_kernel_multiply 13 15.9 2.528 2.541 2.528 2.541 potential_pw2rs 110 12.3 0.006 0.006 2.490 2.507 mp_alltoall_d11v 2046 13.8 2.013 2.429 2.013 2.429 grid_collocate_task_list 110 9.6 2.162 2.292 2.162 2.292 fft3d_ps 1111 14.6 0.790 0.874 2.173 2.219 mp_waitany 14300 13.8 1.813 1.965 1.813 1.965 transfer_rs2pw 451 10.6 0.005 0.006 1.823 1.960 mp_sum_d 3889 11.9 1.378 1.952 1.378 1.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.899 1.913 make_images_data 4110 15.4 0.043 0.046 1.751 1.879 hybrid_alltoall_any 4261 16.3 0.085 0.483 1.514 1.799 cp_fm_cholesky_invert 11 10.9 1.724 1.728 1.724 1.728 transfer_pw2rs 451 13.1 0.006 0.007 1.688 1.695 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.631 1.657 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.152000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=2.208174 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 591.654912E+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 1716618. 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 0.014 0.033 68.296 68.297 qs_mol_dyn_low 1 2.0 0.003 0.004 68.050 68.059 qs_forces 11 3.9 0.003 0.003 67.952 67.952 qs_energies 11 4.9 0.002 0.005 64.622 64.625 scf_env_do_scf 11 5.9 0.001 0.001 56.121 56.124 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.717 48.718 dbcsr_multiply_generic 2055 12.4 0.115 0.119 37.865 38.038 velocity_verlet 10 3.0 0.001 0.002 35.750 35.751 qs_scf_new_mos 99 7.5 0.001 0.001 32.955 33.086 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.955 33.085 multiply_cannon 2055 13.4 0.224 0.248 31.344 32.565 ot_scf_mini 99 9.5 0.003 0.004 31.293 31.405 multiply_cannon_loop 2055 14.4 1.171 1.202 30.073 30.973 ot_mini 99 10.5 0.001 0.001 18.301 18.433 multiply_cannon_multrec 24660 15.4 7.018 8.390 14.033 15.571 rebuild_ks_matrix 110 8.3 0.000 0.000 13.524 13.635 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.524 13.634 qs_ot_get_derivative 99 11.5 0.001 0.001 12.466 12.586 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.886 11.986 mp_waitall_1 176588 16.5 7.468 10.102 7.468 10.102 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.118 7.912 multiply_cannon_sync_h2d 24660 15.4 6.442 7.444 6.442 7.444 init_scf_loop 11 6.9 0.001 0.003 7.369 7.370 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.515 7.180 apply_single 110 13.6 0.000 0.001 6.515 7.180 dbcsr_mm_accdrv_process 52282 16.1 5.442 6.429 6.845 7.145 qs_ot_get_p 110 10.4 0.001 0.001 6.337 6.486 sum_up_and_integrate 110 10.3 0.053 0.059 6.343 6.359 integrate_v_rspace 110 11.3 0.003 0.003 6.290 6.307 init_scf_run 11 5.9 0.000 0.001 6.111 6.112 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.111 6.112 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.816 5.824 calculate_rho_elec 110 8.6 0.039 0.047 5.815 5.824 ot_diis_step 99 11.5 0.010 0.010 5.788 5.788 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.687 5.385 prepare_preconditioner 11 7.9 0.000 0.000 5.351 5.369 make_preconditioner 11 8.9 0.001 0.003 5.351 5.369 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.922 5.081 make_m2s 4110 13.4 0.058 0.061 4.194 4.669 make_images 4110 14.4 0.415 0.477 4.086 4.557 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.472 4.492 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.010 4.011 pw_transfer 1331 11.6 0.066 0.072 3.495 3.626 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.388 3.522 wfi_extrapolate 11 7.9 0.001 0.001 3.491 3.491 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.457 3.474 cp_fm_diag_elpa_base 48 14.0 3.412 3.430 3.455 3.471 grid_integrate_task_list 110 12.3 3.167 3.327 3.167 3.327 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.251 3.311 density_rs2pw 110 9.6 0.004 0.005 3.067 3.287 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.260 3.261 fft_wrap_pw1pw2_140 451 13.1 0.458 0.475 2.922 3.057 calculate_dm_sparse 110 9.5 0.001 0.001 2.961 2.986 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.928 2.963 make_images_data 4110 15.4 0.049 0.052 2.293 2.769 hybrid_alltoall_any 4261 16.3 0.107 0.449 1.983 2.766 fft3d_ps 1111 14.6 1.110 1.337 2.487 2.635 calculate_first_density_matrix 1 7.0 0.000 0.002 2.522 2.525 cp_fm_cholesky_invert 11 10.9 2.499 2.505 2.499 2.505 mp_sum_l 6594 12.7 1.701 2.325 1.701 2.325 grid_collocate_task_list 110 9.6 2.164 2.299 2.164 2.299 potential_pw2rs 110 12.3 0.008 0.009 2.192 2.210 acc_transpose_blocks 24660 15.4 0.115 0.118 1.971 1.994 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.963 1.989 mp_alltoall_d11v 2046 13.8 1.717 1.941 1.717 1.941 jit_kernel_multiply 10 16.4 1.039 1.901 1.039 1.901 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.881 1.882 multiply_cannon_metrocomm4 22605 15.4 0.078 0.084 0.755 1.801 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.794 1.801 transfer_rs2pw 451 10.6 0.007 0.007 1.425 1.624 mp_allgather_i34 2055 14.4 0.578 1.619 0.578 1.619 mp_irecv_dv 57340 16.2 0.628 1.582 0.628 1.582 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.003 1.532 1.541 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.391 1.496 mp_waitany 10164 13.8 1.183 1.378 1.183 1.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.297000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.454545, yerr=6.610785 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 667.770880E+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 0.298 0.705 60.245 60.251 qs_mol_dyn_low 1 2.0 0.003 0.003 59.233 59.469 qs_forces 11 3.9 0.003 0.004 59.163 59.164 qs_energies 11 4.9 0.003 0.006 55.968 55.971 scf_env_do_scf 11 5.9 0.003 0.005 48.067 48.067 scf_env_do_scf_inner_loop 99 6.5 0.005 0.008 39.764 39.765 velocity_verlet 10 3.0 0.002 0.002 32.102 32.104 dbcsr_multiply_generic 2055 12.4 0.119 0.127 28.510 28.745 qs_scf_new_mos 99 7.5 0.001 0.001 24.784 24.890 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.784 24.890 ot_scf_mini 99 9.5 0.003 0.003 23.539 23.647 multiply_cannon 2055 13.4 0.212 0.223 22.319 23.545 multiply_cannon_loop 2055 14.4 0.816 0.855 21.164 22.142 ot_mini 99 10.5 0.001 0.001 13.530 13.637 rebuild_ks_matrix 110 8.3 0.000 0.000 12.063 12.189 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.063 12.189 multiply_cannon_multrec 16440 15.4 3.752 4.676 9.903 10.789 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.623 10.737 mp_waitall_1 139946 16.5 6.629 9.766 6.629 9.766 qs_ot_get_derivative 99 11.5 0.001 0.001 9.127 9.237 init_scf_loop 11 6.9 0.002 0.004 8.268 8.272 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.182 7.096 prepare_preconditioner 11 7.9 0.000 0.001 6.520 6.537 make_preconditioner 11 8.9 0.001 0.002 6.520 6.537 sum_up_and_integrate 110 10.3 0.061 0.062 6.236 6.251 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.880 6.234 integrate_v_rspace 110 11.3 0.003 0.003 6.175 6.191 dbcsr_mm_accdrv_process 34862 16.1 5.304 5.669 5.997 6.119 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.666 5.673 calculate_rho_elec 110 8.6 0.058 0.059 5.665 5.673 init_scf_run 11 5.9 0.000 0.001 5.463 5.464 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.463 5.464 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.924 5.362 apply_single 110 13.6 0.000 0.000 4.924 5.362 qs_ot_get_p 110 10.4 0.001 0.001 5.215 5.348 make_m2s 4110 13.4 0.050 0.052 4.125 4.520 make_images 4110 14.4 0.410 0.526 4.012 4.406 ot_diis_step 99 11.5 0.011 0.011 4.374 4.374 multiply_cannon_sync_h2d 16440 15.4 3.247 3.819 3.247 3.819 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.115 3.756 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.615 3.619 pw_transfer 1331 11.6 0.066 0.073 3.505 3.511 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.398 3.406 grid_integrate_task_list 110 12.3 3.190 3.369 3.190 3.369 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.251 3.251 density_rs2pw 110 9.6 0.004 0.005 2.898 3.080 fft_wrap_pw1pw2_140 451 13.1 0.578 0.584 2.950 2.959 wfi_extrapolate 11 7.9 0.001 0.001 2.941 2.941 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.799 2.801 make_images_data 4110 15.4 0.045 0.049 2.289 2.773 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.731 2.741 cp_fm_diag_elpa_base 48 14.0 2.667 2.700 2.730 2.740 hybrid_alltoall_any 4261 16.3 0.109 0.385 2.054 2.737 cp_fm_cholesky_invert 11 10.9 2.545 2.550 2.545 2.550 calculate_dm_sparse 110 9.5 0.001 0.001 2.514 2.550 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.478 2.524 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.389 2.448 calculate_first_density_matrix 1 7.0 0.001 0.002 2.432 2.434 fft3d_ps 1111 14.6 1.091 1.101 2.341 2.350 grid_collocate_task_list 110 9.6 2.219 2.334 2.219 2.334 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.863 2.314 mp_irecv_dv 48980 15.7 0.789 2.182 0.789 2.182 mp_sum_l 6594 12.7 1.533 2.114 1.533 2.114 potential_pw2rs 110 12.3 0.011 0.011 2.045 2.050 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.998 2.000 mp_alltoall_d11v 2046 13.8 1.745 1.970 1.745 1.970 dbcsr_complete_redistribute 325 12.2 0.322 0.349 1.357 1.808 cp_fm_upper_to_full 70 14.2 1.357 1.737 1.357 1.737 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.637 1.652 acc_transpose_blocks 16440 15.4 0.077 0.079 1.566 1.620 cp_fm_cholesky_decompose 22 10.9 1.523 1.540 1.523 1.540 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.003 1.377 1.513 transfer_rs2pw 451 10.6 0.005 0.006 1.261 1.478 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.465 mp_allgather_i34 2055 14.4 0.468 1.464 0.468 1.464 mp_waitany 17072 13.8 1.138 1.356 1.138 1.356 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.924 1.350 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.258 1.265 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.251000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.272727, yerr=8.214078 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 741.736448E+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 0.023 0.051 65.205 65.206 qs_mol_dyn_low 1 2.0 0.003 0.003 64.964 64.975 qs_forces 11 3.9 0.011 0.012 64.895 64.896 qs_energies 11 4.9 0.001 0.001 61.500 61.510 scf_env_do_scf 11 5.9 0.000 0.001 53.338 53.341 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.838 41.839 velocity_verlet 10 3.0 0.001 0.002 37.049 37.051 dbcsr_multiply_generic 2055 12.4 0.112 0.119 30.570 30.848 qs_scf_new_mos 99 7.5 0.001 0.001 27.344 27.463 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.343 27.463 ot_scf_mini 99 9.5 0.002 0.003 25.664 25.765 multiply_cannon 2055 13.4 0.238 0.254 23.573 24.433 multiply_cannon_loop 2055 14.4 1.434 1.484 22.163 22.867 ot_mini 99 10.5 0.001 0.001 14.786 14.913 multiply_cannon_multrec 24660 15.4 4.099 6.825 13.037 14.135 rebuild_ks_matrix 110 8.3 0.000 0.000 11.925 12.040 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 11.925 12.040 init_scf_loop 11 6.9 0.000 0.001 11.460 11.461 qs_ot_get_derivative 99 11.5 0.001 0.001 10.594 10.697 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.531 10.630 dbcsr_mm_accdrv_process 52304 16.0 7.646 9.454 8.780 9.755 prepare_preconditioner 11 7.9 0.000 0.000 9.732 9.747 make_preconditioner 11 8.9 0.000 0.000 9.732 9.747 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.922 9.400 sum_up_and_integrate 110 10.3 0.067 0.072 6.226 6.239 integrate_v_rspace 110 11.3 0.003 0.003 6.158 6.171 mp_waitall_1 121746 16.5 4.122 6.154 4.122 6.154 qs_ot_get_p 110 10.4 0.001 0.001 5.741 5.884 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.757 5.766 calculate_rho_elec 110 8.6 0.078 0.081 5.757 5.766 make_m2s 4110 13.4 0.060 0.062 5.388 5.734 make_images 4110 14.4 0.586 0.710 5.246 5.590 init_scf_run 11 5.9 0.000 0.001 5.437 5.438 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.437 5.437 cp_fm_upper_to_full 70 14.2 3.324 4.849 3.324 4.849 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.065 4.195 apply_single 110 13.6 0.000 0.000 4.065 4.195 ot_diis_step 99 11.5 0.011 0.011 4.155 4.155 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.902 3.919 dbcsr_complete_redistribute 325 12.2 0.421 0.468 2.671 3.810 pw_transfer 1331 11.6 0.065 0.075 3.612 3.643 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.502 3.553 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.506 3.539 grid_integrate_task_list 110 12.3 3.265 3.454 3.265 3.454 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.350 3.409 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.333 3.333 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.151 3.283 multiply_cannon_metrocomm3 24660 15.4 0.038 0.040 1.344 3.226 fft_wrap_pw1pw2_140 451 13.1 0.608 0.629 3.017 3.052 density_rs2pw 110 9.6 0.004 0.004 2.882 3.044 hybrid_alltoall_any 4261 16.3 0.123 0.462 2.303 3.028 calculate_dm_sparse 110 9.5 0.001 0.001 2.973 3.001 make_images_data 4110 15.4 0.049 0.052 2.673 3.000 wfi_extrapolate 11 7.9 0.001 0.001 2.975 2.975 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.802 2.919 mp_alltoall_i22 605 13.7 1.666 2.840 1.666 2.840 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.804 2.813 cp_fm_diag_elpa_base 48 14.0 2.659 2.720 2.802 2.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.784 2.786 multiply_cannon_sync_h2d 24660 15.4 2.362 2.654 2.362 2.654 cp_fm_cholesky_invert 11 10.9 2.587 2.597 2.587 2.597 acc_transpose_blocks 24660 15.4 0.115 0.120 2.449 2.542 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.429 2.466 fft3d_ps 1111 14.6 1.086 1.117 2.389 2.408 grid_collocate_task_list 110 9.6 2.266 2.376 2.266 2.376 calculate_first_density_matrix 1 7.0 0.000 0.000 2.368 2.372 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.234 2.244 mp_alltoall_d11v 2046 13.8 1.786 2.075 1.786 2.075 potential_pw2rs 110 12.3 0.013 0.013 2.000 2.010 jit_kernel_multiply 10 15.6 0.786 1.849 0.786 1.849 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.806 1.845 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.711 cp_fm_cholesky_decompose 22 10.9 1.594 1.657 1.594 1.657 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.649 mp_sum_l 6594 12.7 0.932 1.553 0.932 1.553 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.552 acc_transpose_blocks_sync 73980 16.4 1.438 1.534 1.438 1.534 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.855 1.449 mp_irecv_dv 62702 16.1 0.751 1.370 0.751 1.370 transfer_rs2pw 451 10.6 0.005 0.006 1.158 1.325 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.206000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=700.727273, yerr=12.270370 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 850.771968E+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 0.014 0.034 54.410 54.412 qs_mol_dyn_low 1 2.0 0.003 0.003 54.185 54.196 qs_forces 11 3.9 0.003 0.003 54.105 54.106 qs_energies 11 4.9 0.001 0.002 50.480 50.486 scf_env_do_scf 11 5.9 0.000 0.001 42.350 42.351 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.783 34.784 velocity_verlet 10 3.0 0.002 0.002 30.788 30.792 dbcsr_multiply_generic 2055 12.4 0.104 0.109 23.049 23.267 qs_scf_new_mos 99 7.5 0.001 0.001 20.400 20.452 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.399 20.451 ot_scf_mini 99 9.5 0.002 0.002 19.162 19.209 multiply_cannon 2055 13.4 0.238 0.253 17.619 18.960 multiply_cannon_loop 2055 14.4 0.609 0.634 16.385 16.751 rebuild_ks_matrix 110 8.3 0.000 0.000 11.535 11.594 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.534 11.594 ot_mini 99 10.5 0.001 0.001 10.681 10.728 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.261 10.313 multiply_cannon_multrec 8220 15.4 3.153 4.752 7.546 8.967 init_scf_loop 11 6.9 0.000 0.001 7.522 7.522 mp_waitall_1 103326 16.6 5.828 7.494 5.828 7.494 qs_ot_get_derivative 99 11.5 0.001 0.001 6.952 6.998 sum_up_and_integrate 110 10.3 0.080 0.082 6.179 6.193 integrate_v_rspace 110 11.3 0.004 0.004 6.098 6.111 prepare_preconditioner 11 7.9 0.000 0.000 5.886 5.893 make_preconditioner 11 8.9 0.000 0.000 5.886 5.893 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.875 5.885 calculate_rho_elec 110 8.6 0.114 0.114 5.874 5.884 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.491 5.560 dbcsr_mm_accdrv_process 17442 15.9 3.103 4.123 4.252 5.168 init_scf_run 11 5.9 0.000 0.001 5.014 5.014 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.013 5.014 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.159 4.765 qs_ot_get_p 110 10.4 0.001 0.001 4.545 4.611 make_m2s 4110 13.4 0.038 0.040 4.109 4.376 make_images 4110 14.4 0.655 0.718 3.980 4.242 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.771 3.811 apply_single 110 13.6 0.000 0.000 3.770 3.811 pw_transfer 1331 11.6 0.065 0.071 3.777 3.795 ot_diis_step 99 11.5 0.012 0.012 3.708 3.708 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.670 3.692 grid_integrate_task_list 110 12.3 3.386 3.496 3.386 3.496 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.224 3.227 fft_wrap_pw1pw2_140 451 13.1 0.777 0.792 3.193 3.219 density_rs2pw 110 9.6 0.004 0.004 2.854 2.976 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.889 2.889 cp_fm_cholesky_invert 11 10.9 2.813 2.816 2.813 2.816 wfi_extrapolate 11 7.9 0.001 0.001 2.671 2.671 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.667 2.668 hybrid_alltoall_any 4261 16.3 0.201 0.848 2.234 2.664 multiply_cannon_sync_h2d 8220 15.4 2.332 2.522 2.332 2.522 make_images_data 4110 15.4 0.040 0.046 2.190 2.507 calculate_dm_sparse 110 9.5 0.001 0.001 2.459 2.502 grid_collocate_task_list 110 9.6 2.363 2.491 2.363 2.491 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.486 2.488 fft3d_ps 1111 14.6 1.138 1.169 2.334 2.347 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.332 2.340 cp_fm_diag_elpa_base 48 14.0 2.278 2.299 2.331 2.338 calculate_first_density_matrix 1 7.0 0.000 0.000 2.248 2.250 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.126 2.151 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.972 2.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.791 1.993 potential_pw2rs 110 12.3 0.016 0.016 1.930 1.935 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.872 1.901 mp_alltoall_d11v 2046 13.8 1.694 1.896 1.694 1.896 cp_fm_cholesky_decompose 22 10.9 1.639 1.651 1.639 1.651 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.495 1.615 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.601 1.609 dbcsr_complete_redistribute 325 12.2 0.569 0.587 1.395 1.482 mp_allgather_i34 2055 14.4 0.402 1.457 0.402 1.457 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.423 1.434 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.481 1.430 acc_transpose_blocks 8220 15.4 0.039 0.041 1.369 1.402 mp_irecv_dv 24056 15.7 0.454 1.387 0.454 1.387 qs_create_task_list 11 7.9 0.001 0.001 1.212 1.312 generate_qs_task_list 11 8.9 0.375 0.441 1.212 1.311 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.204 1.236 transfer_rs2pw 451 10.6 0.005 0.005 1.084 1.234 mp_waitany 9240 13.8 1.044 1.216 1.044 1.216 jit_kernel_multiply 7 15.5 0.832 1.201 0.832 1.201 multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.675 1.138 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.412000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=800.545455, yerr=12.055656 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 1.393054E+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 0.017 0.039 86.564 86.565 qs_mol_dyn_low 1 2.0 0.003 0.004 86.267 86.277 qs_forces 11 3.9 0.003 0.003 86.203 86.204 qs_energies 11 4.9 0.001 0.001 82.140 82.141 scf_env_do_scf 11 5.9 0.000 0.001 72.270 72.271 velocity_verlet 10 3.0 0.002 0.002 55.581 55.587 scf_env_do_scf_inner_loop 99 6.5 0.004 0.007 43.837 43.839 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.458 29.631 init_scf_loop 11 6.9 0.001 0.001 28.363 28.366 qs_scf_new_mos 99 7.5 0.001 0.001 26.679 26.769 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.678 26.768 prepare_preconditioner 11 7.9 0.000 0.000 26.367 26.382 make_preconditioner 11 8.9 0.000 0.000 26.367 26.382 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.348 25.828 ot_scf_mini 99 9.5 0.002 0.002 24.895 24.978 multiply_cannon 2055 13.4 0.335 0.356 22.354 23.053 multiply_cannon_loop 2055 14.4 0.809 0.823 20.562 20.978 cp_fm_upper_to_full 70 14.2 12.751 18.490 12.751 18.490 ot_mini 99 10.5 0.001 0.001 14.148 14.230 rebuild_ks_matrix 110 8.3 0.000 0.001 13.573 13.673 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.573 13.673 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.316 12.406 dbcsr_complete_redistribute 325 12.2 1.022 1.049 7.588 10.892 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.564 9.870 multiply_cannon_multrec 8220 15.4 4.056 4.227 9.717 9.817 qs_ot_get_derivative 99 11.5 0.001 0.001 9.404 9.486 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.003 9.270 mp_alltoall_i22 605 13.7 5.632 8.973 5.632 8.973 mp_waitall_1 84994 16.7 7.449 8.452 7.449 8.452 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.957 6.991 calculate_rho_elec 110 8.6 0.225 0.225 6.957 6.991 sum_up_and_integrate 110 10.3 0.150 0.151 6.757 6.772 integrate_v_rspace 110 11.3 0.004 0.004 6.607 6.621 make_m2s 4110 13.4 0.044 0.045 5.319 5.834 dbcsr_mm_accdrv_process 11614 15.7 3.917 4.116 5.513 5.721 make_images 4110 14.4 0.893 0.947 5.131 5.646 init_scf_run 11 5.9 0.000 0.001 5.620 5.620 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.619 5.620 qs_ot_get_p 110 10.4 0.001 0.001 5.487 5.582 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.861 5.382 apply_single 110 13.6 0.000 0.000 4.861 5.382 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.837 5.161 cp_fm_cholesky_invert 11 10.9 5.117 5.121 5.117 5.121 pw_transfer 1331 11.6 0.075 0.075 4.822 4.827 ot_diis_step 99 11.5 0.015 0.016 4.728 4.728 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.705 4.710 fft_wrap_pw1pw2_140 451 13.1 1.278 1.284 4.127 4.134 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.900 3.908 grid_integrate_task_list 110 12.3 3.674 3.746 3.674 3.746 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 3.650 3.651 hybrid_alltoall_any 4261 16.3 0.263 0.566 2.820 3.533 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.988 3.465 density_rs2pw 110 9.6 0.004 0.004 3.429 3.440 make_images_data 4110 15.4 0.045 0.048 2.800 3.427 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.388 3.388 wfi_extrapolate 11 7.9 0.001 0.001 3.284 3.284 multiply_cannon_sync_h2d 8220 15.4 3.151 3.180 3.151 3.180 calculate_dm_sparse 110 9.5 0.001 0.001 3.147 3.174 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.869 2.875 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.812 2.812 cp_fm_diag_elpa_base 48 14.0 2.266 2.471 2.810 2.810 fft3d_ps 1111 14.6 1.296 1.305 2.758 2.765 grid_collocate_task_list 110 9.6 2.666 2.685 2.666 2.685 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.632 2.676 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.363 2.397 qs_env_update_s_mstruct 11 6.9 0.004 0.006 2.168 2.234 calculate_first_density_matrix 1 7.0 0.000 0.000 2.223 2.223 potential_pw2rs 110 12.3 0.021 0.022 2.179 2.182 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.091 2.163 mp_alltoall_d11v 2046 13.8 2.024 2.093 2.024 2.093 cp_fm_cholesky_decompose 22 10.9 1.928 1.952 1.928 1.952 qs_create_task_list 11 7.9 0.002 0.004 1.878 1.921 generate_qs_task_list 11 8.9 0.728 0.782 1.876 1.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.857 1.867 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.775 1.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.565000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1257.454545, yerr=53.382605 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.603776E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2529110. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 205.751 205.753 qs_mol_dyn_low 1 2.0 0.003 0.004 205.338 205.352 qs_forces 11 3.9 0.005 0.005 205.254 205.256 qs_energies 11 4.9 0.001 0.002 199.674 199.694 scf_env_do_scf 11 5.9 0.001 0.001 183.317 183.321 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 163.077 163.079 dbcsr_multiply_generic 2507 12.6 0.180 0.185 125.476 126.002 qs_scf_new_mos 117 7.6 0.001 0.001 123.995 124.291 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.994 124.290 velocity_verlet 10 3.0 0.001 0.003 123.378 123.379 ot_scf_mini 117 9.6 0.003 0.003 117.282 117.562 multiply_cannon 2507 13.6 0.240 0.251 101.603 103.685 multiply_cannon_loop 2507 14.6 2.387 2.456 99.463 101.257 ot_mini 117 10.6 0.001 0.001 65.972 66.267 multiply_cannon_multrec 60168 15.6 31.967 35.098 41.614 44.064 qs_ot_get_derivative 117 11.6 0.001 0.001 41.144 41.411 rebuild_ks_matrix 128 8.3 0.001 0.001 33.443 33.779 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.442 33.778 mp_waitall_1 267128 16.5 28.592 31.669 28.592 31.669 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.040 30.394 qs_ot_get_p 128 10.4 0.001 0.001 29.038 29.440 multiply_cannon_sync_h2d 60168 15.6 26.617 28.303 26.617 28.303 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.361 25.148 apply_single 128 13.6 0.001 0.001 24.361 25.147 ot_diis_step 117 11.6 0.008 0.008 24.559 24.561 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.434 22.493 init_scf_loop 11 6.9 0.000 0.001 20.169 20.170 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.582 19.803 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.624 19.625 multiply_cannon_metrocomm3 60168 15.6 0.121 0.126 16.205 17.932 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.719 16.749 cp_fm_diag_elpa_base 83 14.4 16.655 16.691 16.715 16.744 prepare_preconditioner 11 7.9 0.000 0.000 15.586 15.635 make_preconditioner 11 8.9 0.000 0.000 15.586 15.635 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.832 15.005 make_m2s 5014 13.6 0.105 0.113 13.736 14.056 sum_up_and_integrate 128 10.3 0.089 0.107 13.871 13.892 make_images 5014 14.6 0.398 0.417 13.554 13.883 integrate_v_rspace 128 11.3 0.004 0.005 13.782 13.804 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.911 13.053 calculate_rho_elec 128 8.7 0.045 0.064 12.910 13.053 init_scf_run 11 5.9 0.000 0.001 12.230 12.231 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.230 12.230 mp_sum_l 7950 12.9 8.869 10.155 8.869 10.155 dbcsr_mm_accdrv_process 124484 16.2 4.609 4.778 9.210 9.721 wfi_extrapolate 11 7.9 0.001 0.001 9.082 9.082 cp_fm_cholesky_invert 11 10.9 8.863 8.871 8.863 8.871 calculate_dm_sparse 128 9.5 0.001 0.001 8.513 8.652 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.179 8.333 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.135 8.209 make_images_data 5014 15.6 0.067 0.074 6.765 7.744 multiply_cannon_metrocomm1 60168 15.6 0.097 0.101 5.969 7.598 pw_transfer 1547 11.6 0.074 0.090 7.417 7.591 density_rs2pw 128 9.7 0.006 0.007 6.604 7.493 grid_integrate_task_list 128 12.3 7.072 7.443 7.072 7.443 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.214 7.385 hybrid_alltoall_any 5200 16.5 0.296 2.274 5.931 7.246 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.599 6.609 fft_wrap_pw1pw2_140 523 13.2 1.136 1.174 6.380 6.544 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.740 5.863 fft3d_ps 1291 14.7 2.188 2.835 5.210 5.531 mp_alltoall_d11v 2415 14.1 4.159 5.396 4.159 5.396 grid_collocate_task_list 128 9.7 4.843 5.267 4.843 5.267 cp_fm_cholesky_decompose 22 10.9 4.582 4.596 4.582 4.596 potential_pw2rs 128 12.3 0.009 0.011 4.378 4.399 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.753000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.272727, yerr=6.823634 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 843.694080E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 6067735. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 187.841 187.844 qs_mol_dyn_low 1 2.0 0.003 0.004 187.300 187.313 qs_forces 11 3.9 0.005 0.007 187.218 187.221 qs_energies 11 4.9 0.002 0.006 180.468 180.480 scf_env_do_scf 11 5.9 0.001 0.005 164.111 164.122 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.723 131.726 velocity_verlet 10 3.0 0.002 0.002 118.173 118.174 dbcsr_multiply_generic 2507 12.6 0.188 0.193 97.265 98.492 qs_scf_new_mos 117 7.6 0.001 0.001 93.392 93.977 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.391 93.976 ot_scf_mini 117 9.6 0.004 0.005 88.594 89.212 multiply_cannon 2507 13.6 0.502 0.556 77.246 81.764 multiply_cannon_loop 2507 14.6 1.582 1.650 73.830 76.558 ot_mini 117 10.6 0.001 0.001 50.089 50.647 mp_waitall_1 214728 16.6 23.894 38.382 23.894 38.382 multiply_cannon_multrec 30084 15.6 20.959 25.198 31.559 36.250 rebuild_ks_matrix 128 8.3 0.001 0.001 32.213 32.895 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.213 32.894 init_scf_loop 11 6.9 0.001 0.003 32.299 32.300 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.966 29.585 qs_ot_get_derivative 117 11.6 0.001 0.002 28.138 28.753 multiply_cannon_metrocomm3 30084 15.6 0.096 0.102 15.643 28.587 prepare_preconditioner 11 7.9 0.000 0.000 27.984 28.062 make_preconditioner 11 8.9 0.001 0.006 27.984 28.062 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.681 27.240 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.061 23.237 apply_single 128 13.6 0.001 0.001 22.061 23.237 ot_diis_step 117 11.6 0.014 0.015 21.778 21.780 qs_ot_get_p 128 10.4 0.001 0.001 20.539 21.226 multiply_cannon_sync_h2d 30084 15.6 17.931 19.757 17.931 19.757 cp_fm_cholesky_invert 11 10.9 16.331 16.343 16.331 16.343 make_m2s 5014 13.6 0.090 0.096 14.069 15.813 qs_ot_p2m_diag 83 11.4 0.189 0.217 15.628 15.662 make_images 5014 14.6 1.191 1.396 13.861 15.609 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.437 14.437 sum_up_and_integrate 128 10.3 0.116 0.134 13.949 13.978 integrate_v_rspace 128 11.3 0.003 0.004 13.833 13.864 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.200 13.228 calculate_rho_elec 128 8.7 0.087 0.104 13.199 13.227 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.154 11.615 init_scf_run 11 5.9 0.000 0.001 11.453 11.455 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.453 11.455 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.333 11.370 cp_fm_diag_elpa_base 83 14.4 11.082 11.165 11.328 11.360 multiply_cannon_metrocomm4 27577 15.6 0.105 0.119 3.890 11.021 dbcsr_mm_accdrv_process 62242 16.2 5.426 6.215 10.049 10.658 mp_irecv_dv 69486 16.3 3.685 10.618 3.685 10.618 make_images_data 5014 15.6 0.067 0.075 8.314 10.288 hybrid_alltoall_any 5200 16.5 0.352 1.515 7.134 9.944 pw_transfer 1547 11.6 0.085 0.095 8.476 8.531 wfi_extrapolate 11 7.9 0.001 0.001 8.316 8.316 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.252 8.309 grid_integrate_task_list 128 12.3 7.183 7.508 7.183 7.508 fft_wrap_pw1pw2_140 523 13.2 1.225 1.268 7.342 7.420 density_rs2pw 128 9.7 0.006 0.007 6.925 7.302 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.285 7.080 cp_fm_cholesky_decompose 22 10.9 6.793 6.892 6.793 6.892 calculate_dm_sparse 128 9.5 0.001 0.001 6.487 6.616 mp_sum_l 7950 12.9 4.156 6.372 4.156 6.372 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.088 6.098 fft3d_ps 1291 14.7 2.833 3.001 5.799 5.839 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.350 5.414 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.181 5.397 grid_collocate_task_list 128 9.7 5.007 5.348 5.007 5.348 mp_allgather_i34 2507 14.6 1.935 5.043 1.935 5.043 mp_alltoall_d11v 2415 14.1 4.076 4.844 4.076 4.844 potential_pw2rs 128 12.3 0.015 0.017 4.381 4.394 mp_sum_d 4470 12.1 2.611 3.975 2.611 3.975 dbcsr_complete_redistribute 395 12.7 0.774 0.855 3.072 3.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.844000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.363636, yerr=4.248481 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/17/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 2.906045E+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 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 968.912896E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172558800 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58307. MP_Allreduce 11065 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.136 173.364 173.366 qs_mol_dyn_low 1 2.0 0.003 0.006 172.830 172.844 qs_forces 11 3.9 0.005 0.010 172.740 172.742 qs_energies 11 4.9 0.003 0.009 166.197 166.207 scf_env_do_scf 11 5.9 0.001 0.001 149.812 149.814 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.484 115.485 velocity_verlet 10 3.0 0.001 0.002 110.237 110.239 dbcsr_multiply_generic 2485 12.5 0.181 0.188 81.265 82.267 qs_scf_new_mos 116 7.6 0.001 0.001 78.935 79.218 qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.934 79.217 ot_scf_mini 116 9.6 0.004 0.009 74.701 75.017 multiply_cannon 2485 13.5 0.506 0.528 61.982 66.399 multiply_cannon_loop 2485 14.5 1.130 1.196 58.912 61.608 ot_mini 116 10.6 0.001 0.002 42.302 42.627 init_scf_loop 11 6.9 0.001 0.003 34.230 34.232 mp_waitall_1 169034 16.6 24.435 33.768 24.435 33.768 rebuild_ks_matrix 127 8.3 0.001 0.001 29.911 30.322 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 29.910 30.322 prepare_preconditioner 11 7.9 0.000 0.000 30.222 30.273 make_preconditioner 11 8.9 0.000 0.001 30.222 30.273 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.844 29.288 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.938 27.319 multiply_cannon_multrec 19880 15.5 12.897 16.269 22.252 25.528 multiply_cannon_metrocomm3 19880 15.5 0.062 0.066 15.414 24.589 qs_ot_get_derivative 116 11.6 0.001 0.002 22.590 22.912 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.855 20.831 apply_single 127 13.6 0.001 0.001 19.855 20.831 ot_diis_step 116 11.6 0.018 0.023 19.601 19.601 qs_ot_get_p 127 10.4 0.001 0.001 17.914 18.319 make_m2s 4970 13.5 0.080 0.085 14.397 15.717 make_images 4970 14.5 1.155 1.262 14.167 15.485 multiply_cannon_sync_h2d 19880 15.5 13.482 15.407 13.482 15.407 cp_fm_cholesky_invert 11 10.9 14.065 14.073 14.065 14.073 sum_up_and_integrate 127 10.3 0.131 0.145 13.856 13.886 qs_ot_p2m_diag 82 11.4 0.263 0.269 13.832 13.840 integrate_v_rspace 127 11.3 0.004 0.004 13.725 13.753 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.329 13.360 calculate_rho_elec 127 8.7 0.129 0.144 13.329 13.360 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.788 12.788 init_scf_run 11 5.9 0.000 0.001 10.563 10.563 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.563 10.563 make_images_data 4970 15.5 0.062 0.072 8.583 10.286 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.693 9.710 cp_fm_diag_elpa_base 82 14.4 9.300 9.438 9.690 9.708 hybrid_alltoall_any 5155 16.4 0.449 2.042 7.489 9.558 multiply_cannon_metrocomm4 17395 15.5 0.066 0.075 3.501 9.490 mp_irecv_dv 49801 16.2 3.374 9.234 3.374 9.234 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.814 9.069 dbcsr_mm_accdrv_process 41158 16.2 5.689 5.979 8.813 8.948 pw_transfer 1535 11.6 0.085 0.101 8.524 8.621 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.302 8.404 grid_integrate_task_list 127 12.3 7.262 7.623 7.262 7.623 fft_wrap_pw1pw2_140 519 13.2 1.303 1.343 7.402 7.510 wfi_extrapolate 11 7.9 0.001 0.001 7.406 7.406 density_rs2pw 127 9.7 0.006 0.006 6.737 7.220 cp_fm_cholesky_decompose 22 10.9 7.058 7.152 7.058 7.152 cp_fm_upper_to_full 104 14.8 5.634 7.137 5.634 7.137 dbcsr_complete_redistribute 393 12.7 1.172 1.194 4.620 6.338 calculate_dm_sparse 127 9.5 0.001 0.001 5.827 5.927 fft3d_ps 1281 14.7 2.735 2.953 5.687 5.753 grid_collocate_task_list 127 9.7 5.129 5.529 5.129 5.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.496 5.505 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.543 5.233 copy_fm_to_dbcsr 208 11.6 0.002 0.009 3.472 5.189 mp_alltoall_d11v 2401 14.1 4.264 4.929 4.264 4.929 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.551 4.694 mp_allgather_i34 2485 14.5 1.557 4.489 1.557 4.489 qs_energies_init_hamiltonians 11 5.9 0.009 0.067 4.480 4.481 mp_sum_l 7884 12.9 3.094 4.383 3.094 4.383 potential_pw2rs 127 12.3 0.020 0.023 4.298 4.310 transfer_fm_to_dbcsr 11 9.9 0.019 0.025 2.359 4.066 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.923 3.963 mp_alltoall_i22 712 14.1 1.969 3.802 1.969 3.802 transfer_rs2pw 519 10.6 0.006 0.007 3.213 3.735 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.468 3.509 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.366000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=913.181818, yerr=14.082989 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.166393E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922014800 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509627. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.043 188.659 188.662 qs_mol_dyn_low 1 2.0 0.003 0.004 188.167 188.183 qs_forces 11 3.9 0.004 0.005 188.065 188.075 qs_energies 11 4.9 0.003 0.009 180.924 180.938 scf_env_do_scf 11 5.9 0.001 0.002 163.345 163.360 velocity_verlet 10 3.0 0.002 0.002 125.062 125.066 scf_env_do_scf_inner_loop 118 6.6 0.004 0.013 117.276 117.278 dbcsr_multiply_generic 2529 12.6 0.241 0.261 81.541 82.378 qs_scf_new_mos 118 7.6 0.001 0.001 80.814 81.145 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.813 81.145 ot_scf_mini 118 9.6 0.003 0.004 76.177 76.526 multiply_cannon 2529 13.6 0.563 0.602 56.463 58.976 multiply_cannon_loop 2529 14.6 1.870 1.949 52.575 54.513 init_scf_loop 11 6.9 0.001 0.008 45.948 45.952 ot_mini 118 10.6 0.001 0.001 43.249 43.588 prepare_preconditioner 11 7.9 0.000 0.000 41.845 41.877 make_preconditioner 11 8.9 0.000 0.001 41.845 41.877 make_full_inverse_cholesky 11 9.9 0.012 0.022 35.539 40.547 multiply_cannon_multrec 30348 15.6 13.862 19.547 26.921 32.297 rebuild_ks_matrix 129 8.3 0.001 0.001 29.548 29.830 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.547 29.829 mp_waitall_1 149172 16.7 17.029 27.531 17.029 27.531 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.660 26.906 qs_ot_get_derivative 118 11.6 0.001 0.002 23.414 23.755 make_m2s 5058 13.6 0.098 0.102 20.483 21.580 make_images 5058 14.6 1.986 2.345 20.175 21.272 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.186 19.747 apply_single 129 13.6 0.001 0.001 19.186 19.747 ot_diis_step 118 11.6 0.018 0.020 19.706 19.709 qs_ot_get_p 129 10.4 0.001 0.003 18.926 19.297 cp_fm_upper_to_full 106 14.8 11.390 16.815 11.390 16.815 cp_fm_cholesky_invert 11 10.9 15.936 15.945 15.936 15.945 multiply_cannon_metrocomm3 30348 15.6 0.050 0.053 6.242 15.412 qs_ot_p2m_diag 84 11.4 0.347 0.395 14.715 14.769 sum_up_and_integrate 129 10.3 0.141 0.153 14.117 14.145 integrate_v_rspace 129 11.3 0.004 0.004 13.975 14.008 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.693 13.745 calculate_rho_elec 129 8.7 0.174 0.191 13.692 13.744 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.299 13.300 dbcsr_mm_accdrv_process 62780 16.2 8.561 9.345 12.627 13.128 dbcsr_complete_redistribute 397 12.7 1.703 2.115 9.373 13.127 make_images_data 5058 15.6 0.068 0.076 10.940 12.825 hybrid_alltoall_any 5245 16.5 0.534 2.225 9.757 11.841 copy_fm_to_dbcsr 210 11.7 0.005 0.031 8.021 11.806 init_scf_run 11 5.9 0.000 0.001 11.612 11.613 scf_env_initial_rho_setup 11 6.9 0.002 0.005 11.612 11.613 multiply_cannon_sync_h2d 30348 15.6 10.500 11.352 10.500 11.352 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.223 10.237 cp_fm_diag_elpa_base 84 14.4 9.267 9.598 10.217 10.234 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.870 10.115 transfer_fm_to_dbcsr 11 9.9 0.001 0.007 6.282 9.921 mp_alltoall_i22 720 14.1 5.757 9.555 5.757 9.555 pw_transfer 1559 11.6 0.086 0.101 8.997 9.075 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.769 8.851 fft_wrap_pw1pw2_140 527 13.2 1.464 1.493 7.830 7.922 grid_integrate_task_list 129 12.3 7.576 7.862 7.576 7.862 wfi_extrapolate 11 7.9 0.001 0.001 7.638 7.638 cp_fm_cholesky_decompose 22 10.9 7.456 7.560 7.456 7.560 multiply_cannon_metrocomm4 25290 15.6 0.085 0.097 2.799 7.140 density_rs2pw 129 9.7 0.006 0.006 6.711 6.957 mp_irecv_dv 76751 16.2 2.644 6.858 2.644 6.858 calculate_dm_sparse 129 9.5 0.001 0.001 6.424 6.517 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.223 6.246 fft3d_ps 1301 14.7 2.866 2.926 5.917 5.975 grid_collocate_task_list 129 9.7 5.333 5.682 5.333 5.682 mp_alltoall_d11v 2429 14.1 4.699 5.048 4.699 5.048 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.003 4.636 4.752 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.466 4.566 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 4.486 4.487 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.268 4.337 potential_pw2rs 129 12.3 0.024 0.024 4.278 4.295 calculate_first_density_matrix 1 7.0 0.007 0.067 3.776 3.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.662000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1094.909091, yerr=19.430316 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.558876E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+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 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58089. MP_Allreduce 11102 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.049 168.134 168.136 qs_mol_dyn_low 1 2.0 0.003 0.004 167.557 167.569 qs_forces 11 3.9 0.004 0.005 167.468 167.471 qs_energies 11 4.9 0.001 0.002 160.113 160.118 scf_env_do_scf 11 5.9 0.001 0.001 142.925 142.939 velocity_verlet 10 3.0 0.002 0.002 110.697 110.701 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 107.521 107.523 dbcsr_multiply_generic 2507 12.6 0.180 0.188 71.616 72.083 qs_scf_new_mos 117 7.6 0.001 0.001 70.918 71.013 qs_scf_loop_do_ot 117 8.6 0.001 0.001 70.917 71.012 ot_scf_mini 117 9.6 0.003 0.003 66.514 66.597 multiply_cannon 2507 13.6 0.556 0.586 53.115 56.609 multiply_cannon_loop 2507 14.6 0.806 0.846 50.194 51.056 ot_mini 117 10.6 0.001 0.001 37.258 37.337 init_scf_loop 11 6.9 0.001 0.001 35.251 35.253 prepare_preconditioner 11 7.9 0.000 0.000 31.412 31.435 make_preconditioner 11 8.9 0.000 0.000 31.412 31.435 mp_waitall_1 125778 16.7 24.450 30.502 24.450 30.502 make_full_inverse_cholesky 11 9.9 0.017 0.027 29.326 29.616 rebuild_ks_matrix 128 8.3 0.001 0.001 28.979 29.092 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 28.979 29.092 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.433 26.535 multiply_cannon_multrec 10028 15.6 10.450 14.821 18.029 20.893 qs_ot_get_derivative 117 11.6 0.001 0.002 20.282 20.370 multiply_cannon_metrocomm3 10028 15.6 0.026 0.027 12.524 19.541 cp_fm_cholesky_invert 11 10.9 17.910 17.916 17.910 17.916 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.997 17.128 apply_single 128 13.6 0.001 0.001 16.996 17.128 ot_diis_step 117 11.6 0.020 0.020 16.908 16.909 qs_ot_get_p 128 10.4 0.001 0.001 16.565 16.654 make_m2s 5014 13.6 0.066 0.068 14.703 15.539 make_images 5014 14.6 2.186 2.610 14.398 15.231 sum_up_and_integrate 128 10.3 0.182 0.192 14.130 14.171 integrate_v_rspace 128 11.3 0.004 0.004 13.948 13.998 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.899 13.933 calculate_rho_elec 128 8.7 0.256 0.266 13.899 13.933 qs_ot_p2m_diag 83 11.4 0.496 0.501 12.884 12.901 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.726 11.727 multiply_cannon_sync_h2d 10028 15.6 10.907 11.410 10.907 11.410 init_scf_run 11 5.9 0.000 0.001 10.332 10.332 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.332 10.332 hybrid_alltoall_any 5200 16.5 0.846 3.805 8.324 9.750 make_images_data 5014 15.6 0.056 0.064 8.458 9.700 pw_transfer 1547 11.6 0.085 0.094 9.190 9.205 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.967 8.989 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.890 8.902 cp_fm_diag_elpa_base 83 14.4 8.642 8.723 8.882 8.894 grid_integrate_task_list 128 12.3 7.787 8.091 7.787 8.091 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.947 8.012 fft_wrap_pw1pw2_140 523 13.2 1.818 1.851 7.965 7.993 cp_fm_cholesky_decompose 22 10.9 7.829 7.975 7.829 7.975 dbcsr_mm_accdrv_process 20762 16.1 3.427 4.460 7.229 7.925 wfi_extrapolate 11 7.9 0.001 0.001 7.363 7.363 multiply_cannon_metrocomm1 10028 15.6 0.030 0.030 4.249 7.058 density_rs2pw 128 9.7 0.006 0.006 6.617 6.930 calculate_dm_sparse 128 9.5 0.001 0.001 6.063 6.127 grid_collocate_task_list 128 9.7 5.564 5.829 5.564 5.829 fft3d_ps 1291 14.7 2.759 2.835 5.678 5.709 dbcsr_complete_redistribute 395 12.7 2.122 2.199 5.170 5.475 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.282 5.282 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.136 5.154 mp_alltoall_d11v 2415 14.1 4.506 4.878 4.506 4.878 mp_allgather_i34 2507 14.6 1.098 4.524 1.098 4.524 potential_pw2rs 128 12.3 0.027 0.027 4.178 4.189 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.039 4.115 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.590 3.856 multiply_cannon_metrocomm4 7521 15.6 0.027 0.029 1.719 3.795 mp_irecv_dv 28860 15.9 1.679 3.706 1.679 3.706 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.363 3.689 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.576 3.641 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.555 3.582 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.415 3.490 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.451 3.462 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.136000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1468.909091, yerr=11.147397 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.131343E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 59022. MP_Allreduce 11102 1503. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.139 0.179 287.641 287.646 qs_mol_dyn_low 1 2.0 0.003 0.003 286.943 286.963 qs_forces 11 3.9 0.005 0.005 286.849 286.855 qs_energies 11 4.9 0.002 0.002 278.075 278.087 scf_env_do_scf 11 5.9 0.001 0.001 255.696 255.704 velocity_verlet 10 3.0 0.002 0.002 208.430 208.437 scf_env_do_scf_inner_loop 117 6.6 0.004 0.008 132.580 132.581 init_scf_loop 11 6.9 0.001 0.001 122.842 122.844 prepare_preconditioner 11 7.9 0.000 0.000 118.049 118.071 make_preconditioner 11 8.9 0.000 0.000 118.049 118.071 make_full_inverse_cholesky 11 9.9 0.037 0.039 94.304 115.209 qs_scf_new_mos 117 7.6 0.001 0.001 89.285 89.345 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.285 89.344 ot_scf_mini 117 9.6 0.004 0.004 84.409 84.434 dbcsr_multiply_generic 2507 12.6 0.212 0.223 81.996 82.535 cp_fm_upper_to_full 105 14.8 52.354 75.078 52.354 75.078 multiply_cannon 2507 13.6 0.680 0.732 58.841 59.831 multiply_cannon_loop 2507 14.6 1.038 1.059 54.825 56.286 ot_mini 117 10.6 0.001 0.001 44.542 44.580 dbcsr_complete_redistribute 395 12.7 4.019 4.098 29.738 42.434 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.241 38.907 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.701 36.230 rebuild_ks_matrix 128 8.3 0.001 0.001 34.003 34.045 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 34.003 34.045 mp_alltoall_i22 716 14.1 21.487 33.972 21.487 33.972 cp_fm_cholesky_invert 11 10.9 32.984 32.990 32.984 32.990 mp_waitall_1 103674 16.8 28.040 32.301 28.040 32.301 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.564 31.606 qs_ot_get_p 128 10.4 0.001 0.001 24.993 25.064 qs_ot_get_derivative 117 11.6 0.002 0.002 24.456 24.479 qs_ot_p2m_diag 83 11.4 0.881 0.893 20.980 21.011 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 18.822 20.364 make_m2s 5014 13.6 0.077 0.079 18.611 20.081 ot_diis_step 117 11.6 0.022 0.022 20.056 20.056 make_images 5014 14.6 3.088 3.294 18.130 19.606 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.400 19.522 apply_single 128 13.6 0.001 0.001 19.400 19.522 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.194 19.195 multiply_cannon_multrec 10028 15.6 10.310 12.124 18.078 18.157 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.332 16.345 calculate_rho_elec 128 8.7 0.481 0.482 16.332 16.344 sum_up_and_integrate 128 10.3 0.321 0.323 16.174 16.262 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.066 16.067 cp_fm_diag_elpa_base 83 14.4 11.656 13.241 16.061 16.062 integrate_v_rspace 128 11.3 0.004 0.005 15.853 15.942 multiply_cannon_sync_h2d 10028 15.6 14.322 14.357 14.322 14.357 hybrid_alltoall_any 5200 16.5 1.315 3.065 10.790 12.975 make_images_data 5014 15.6 0.065 0.069 10.517 12.685 init_scf_run 11 5.9 0.000 0.001 12.084 12.086 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.084 12.085 pw_transfer 1547 11.6 0.092 0.093 11.131 11.142 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 10.896 10.908 fft_wrap_pw1pw2_140 523 13.2 3.062 3.099 9.744 9.756 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.662 9.677 dbcsr_mm_accdrv_process 20762 16.1 4.256 6.141 7.519 9.405 wfi_extrapolate 11 7.9 0.001 0.001 8.970 8.971 cp_fm_cholesky_decompose 22 10.9 8.771 8.816 8.771 8.816 grid_integrate_task_list 128 12.3 8.561 8.762 8.561 8.762 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.102 8.105 density_rs2pw 128 9.7 0.005 0.006 7.380 7.422 mp_alltoall_d11v 2415 14.1 6.853 7.005 6.853 7.005 calculate_dm_sparse 128 9.5 0.001 0.001 6.757 6.788 grid_collocate_task_list 128 9.7 6.417 6.498 6.417 6.498 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.339 6.388 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.150 6.208 fft3d_ps 1291 14.7 2.854 2.866 6.127 6.172 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=287.646000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2870.090909, yerr=149.323599 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 1.259635E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.126 0.383 86.407 86.432 qs_energies 1 2.0 0.000 0.000 84.850 84.866 ls_scf 1 3.0 0.000 0.000 83.921 83.934 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.784 72.939 multiply_cannon 111 7.7 0.017 0.020 56.045 57.171 multiply_cannon_loop 111 8.7 0.220 0.237 52.576 53.960 ls_scf_main 1 4.0 0.000 0.000 52.350 52.351 density_matrix_trs4 2 5.0 0.002 0.003 46.819 46.893 ls_scf_init_scf 1 4.0 0.000 0.000 28.539 28.540 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.420 27.470 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.240 25.264 mp_waitall_1 11031 10.9 22.366 24.632 22.366 24.632 multiply_cannon_multrec 2664 9.7 8.161 8.925 15.651 17.396 multiply_cannon_sync_h2d 2664 9.7 13.612 15.509 13.612 15.509 make_m2s 222 7.7 0.009 0.011 13.099 13.630 make_images 222 8.7 0.099 0.110 13.077 13.611 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.598 11.624 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.481 8.356 make_images_data 222 9.7 0.004 0.005 7.619 8.192 dbcsr_mm_accdrv_process 4760 10.4 0.582 0.684 7.109 8.064 hybrid_alltoall_any 227 10.6 0.216 1.840 6.551 8.003 dbcsr_mm_accdrv_process_sort 4760 11.4 6.325 7.231 6.325 7.231 calculate_norms 4752 9.8 5.522 6.247 5.522 6.247 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.990 5.155 mp_sum_l 887 5.1 3.226 4.643 3.226 4.643 make_images_sizes 222 9.7 0.000 0.000 0.726 3.636 mp_alltoall_i44 222 10.7 0.725 3.636 0.725 3.636 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.047 3.562 mp_irecv_dv 6231 10.9 2.031 3.535 2.031 3.535 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.322 3.300 arnoldi_extremal 4 6.8 0.000 0.000 3.221 3.246 arnoldi_normal_ev 4 7.8 0.001 0.003 3.220 3.246 build_subspace 16 8.4 0.009 0.012 3.129 3.131 ls_scf_post 1 4.0 0.000 0.000 3.032 3.044 ls_scf_store_result 1 5.0 0.000 0.000 2.846 2.891 dbcsr_special_finalize 555 9.7 0.005 0.006 2.397 2.864 dbcsr_merge_single_wm 555 10.7 0.478 0.632 2.389 2.855 make_images_pack 222 9.7 2.210 2.638 2.212 2.640 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.314 2.555 dbcsr_sort_data 658 11.4 2.168 2.537 2.168 2.537 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.458 2.070 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.332 2.444 buffer_matrices_ensure_size 222 8.7 1.790 2.149 1.790 2.149 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.769 1.770 rebuild_ks_matrix 3 7.3 0.000 0.000 1.760 1.761 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.760 1.761 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.432000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 2.138710E+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 0.051 0.069 91.013 91.014 qs_energies 1 2.0 0.000 0.001 90.415 90.442 ls_scf 1 3.0 0.001 0.008 88.708 88.735 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.743 75.080 multiply_cannon 111 7.7 0.027 0.043 52.858 57.564 ls_scf_main 1 4.0 0.001 0.003 54.910 54.916 multiply_cannon_loop 111 8.7 0.135 0.148 50.005 53.814 density_matrix_trs4 2 5.0 0.002 0.004 49.213 49.442 mp_waitall_1 9105 10.9 20.910 30.290 20.910 30.290 ls_scf_init_scf 1 4.0 0.000 0.001 30.039 30.042 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.842 28.942 multiply_cannon_multrec 1332 9.7 13.256 16.739 22.661 27.259 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 26.455 26.466 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.576 20.688 make_m2s 222 7.7 0.006 0.007 15.218 15.834 make_images 222 8.7 1.376 1.703 15.187 15.805 dbcsr_mm_accdrv_process 4041 10.4 0.338 0.510 9.002 10.573 dbcsr_mm_accdrv_process_sort 4041 11.4 8.510 10.031 8.510 10.031 make_images_data 222 9.7 0.004 0.005 8.848 9.840 hybrid_alltoall_any 227 10.6 0.543 2.535 8.208 9.718 mp_sum_l 887 5.1 5.203 8.791 5.203 8.791 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.190 8.018 mp_irecv_dv 3311 11.0 3.169 7.949 3.169 7.949 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.964 7.191 calculate_norms 2376 9.8 6.069 6.702 6.069 6.702 multiply_cannon_sync_h2d 1332 9.7 4.871 6.496 4.871 6.496 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.991 5.215 arnoldi_extremal 4 6.8 0.000 0.000 4.687 4.703 arnoldi_normal_ev 4 7.8 0.001 0.005 4.687 4.703 build_subspace 16 8.4 0.014 0.021 4.408 4.412 ls_scf_post 1 4.0 0.004 0.029 3.757 3.785 ls_scf_store_result 1 5.0 0.000 0.000 3.440 3.579 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.142 3.374 dbcsr_matrix_vector_mult_local 304 10.0 2.741 3.223 2.744 3.224 mp_allgather_i34 111 8.7 0.845 3.103 0.845 3.103 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.600 2.678 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.131 2.455 dbcsr_data_new 4174 10.1 2.107 2.409 2.107 2.409 make_images_pack 222 9.7 1.823 2.119 1.826 2.121 dbcsr_sort_data 436 11.2 1.825 2.031 1.825 2.031 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.853 1.856 rebuild_ks_matrix 3 7.3 0.000 0.000 1.840 1.842 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.840 1.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.014000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 2.914509E+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 0.044 0.092 92.810 92.812 qs_energies 1 2.0 0.000 0.001 92.134 92.137 ls_scf 1 3.0 0.000 0.000 90.661 90.666 dbcsr_multiply_generic 111 6.7 0.017 0.021 75.379 75.697 ls_scf_main 1 4.0 0.000 0.002 56.755 56.759 multiply_cannon 111 7.7 0.030 0.041 52.214 56.175 multiply_cannon_loop 111 8.7 0.116 0.133 49.448 53.474 density_matrix_trs4 2 5.0 0.002 0.005 50.872 51.039 mp_waitall_1 7281 11.0 23.606 33.725 23.606 33.725 ls_scf_init_scf 1 4.0 0.000 0.001 30.259 30.262 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.076 29.145 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.728 26.740 multiply_cannon_multrec 888 9.7 12.625 15.472 21.297 24.790 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.087 23.727 make_m2s 222 7.7 0.006 0.007 16.350 17.105 make_images 222 8.7 1.589 1.849 16.312 17.065 make_images_data 222 9.7 0.004 0.004 9.475 10.641 hybrid_alltoall_any 227 10.6 0.641 2.938 9.009 10.220 dbcsr_mm_accdrv_process 3754 10.4 0.321 0.497 8.206 9.458 dbcsr_mm_accdrv_process_sort 3754 11.4 7.773 8.961 7.773 8.961 mp_sum_l 887 5.1 5.111 8.648 5.111 8.648 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.502 7.456 mp_irecv_dv 2335 11.1 2.487 7.400 2.487 7.400 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.691 7.389 multiply_cannon_sync_h2d 888 9.7 6.014 7.131 6.014 7.131 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.902 6.890 arnoldi_extremal 4 6.8 0.000 0.000 5.052 5.070 arnoldi_normal_ev 4 7.8 0.001 0.005 5.052 5.070 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.696 4.893 calculate_norms 1584 9.8 4.397 4.754 4.397 4.754 build_subspace 16 8.4 0.014 0.020 4.749 4.754 mp_allgather_i34 111 8.7 0.878 3.766 0.878 3.766 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.427 3.759 ls_scf_post 1 4.0 0.000 0.001 3.647 3.650 dbcsr_matrix_vector_mult_local 304 10.0 3.026 3.603 3.028 3.605 ls_scf_store_result 1 5.0 0.000 0.000 3.384 3.470 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.845 2.929 dbcsr_data_new 4116 9.9 2.122 2.462 2.122 2.462 make_images_sizes 222 9.7 0.000 0.000 1.055 2.212 mp_alltoall_i44 222 10.7 1.055 2.212 1.055 2.212 dbcsr_sort_data 325 11.1 1.853 2.206 1.853 2.206 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.889 1.891 make_images_pack 222 9.7 1.624 1.883 1.627 1.886 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.875 rebuild_ks_matrix 3 7.3 0.000 0.000 1.870 1.872 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.870 1.872 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.812000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2226.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 3.412017E+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 0.052 0.094 96.843 96.844 qs_energies 1 2.0 0.000 0.001 96.136 96.141 ls_scf 1 3.0 0.000 0.000 94.360 94.364 dbcsr_multiply_generic 111 6.7 0.018 0.023 78.162 78.438 ls_scf_main 1 4.0 0.000 0.002 58.572 58.574 multiply_cannon 111 7.7 0.046 0.109 51.448 56.345 density_matrix_trs4 2 5.0 0.003 0.008 52.493 52.591 multiply_cannon_loop 111 8.7 0.152 0.170 46.386 49.748 ls_scf_init_scf 1 4.0 0.000 0.001 32.586 32.588 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.379 31.450 mp_waitall_1 6369 11.0 22.255 29.691 22.255 29.691 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.919 28.932 multiply_cannon_multrec 1332 9.7 14.173 17.705 22.188 25.803 make_m2s 222 7.7 0.007 0.008 21.015 22.388 make_images 222 8.7 3.142 3.598 20.965 22.341 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 8.950 17.666 make_images_data 222 9.7 0.004 0.004 11.690 13.311 hybrid_alltoall_any 227 10.6 0.799 3.785 11.075 12.809 dbcsr_mm_accdrv_process 3641 10.4 0.310 0.483 7.654 9.210 dbcsr_mm_accdrv_process_sort 3641 11.4 7.213 8.715 7.213 8.715 mp_sum_l 887 5.1 4.127 7.352 4.127 7.352 multiply_cannon_sync_h2d 1332 9.7 5.403 6.099 5.403 6.099 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.108 6.068 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.446 6.032 mp_irecv_dv 3229 10.9 2.083 6.020 2.083 6.020 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.191 5.796 arnoldi_extremal 4 6.8 0.000 0.000 5.192 5.207 arnoldi_normal_ev 4 7.8 0.001 0.005 5.192 5.207 build_subspace 16 8.4 0.014 0.021 4.861 4.868 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.502 4.657 calculate_norms 2376 9.8 4.192 4.514 4.192 4.514 mp_allgather_i34 111 8.7 2.175 4.479 2.175 4.479 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.603 3.890 dbcsr_matrix_vector_mult_local 304 10.0 3.199 3.705 3.202 3.707 dbcsr_sort_data 658 11.4 3.121 3.445 3.121 3.445 ls_scf_post 1 4.0 0.000 0.001 3.201 3.206 dbcsr_special_finalize 555 9.7 0.006 0.007 2.876 3.200 dbcsr_merge_single_wm 555 10.7 0.539 0.653 2.867 3.192 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.011 3.053 ls_scf_store_result 1 5.0 0.000 0.000 2.953 3.004 dbcsr_data_release 10477 10.7 1.579 2.438 1.579 2.438 dbcsr_finalize 304 7.8 0.049 0.061 1.794 1.974 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.844000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 4.739686E+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 0.039 0.057 91.765 91.767 qs_energies 1 2.0 0.000 0.000 91.014 91.019 ls_scf 1 3.0 0.000 0.000 89.071 89.076 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.666 70.834 ls_scf_main 1 4.0 0.000 0.000 56.437 56.438 multiply_cannon 111 7.7 0.088 0.153 52.405 55.932 multiply_cannon_loop 111 8.7 0.089 0.096 49.851 51.330 density_matrix_trs4 2 5.0 0.002 0.003 49.446 49.506 ls_scf_init_scf 1 4.0 0.000 0.000 29.233 29.234 mp_waitall_1 5436 11.0 24.311 28.601 24.311 28.601 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.981 28.011 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.884 25.897 multiply_cannon_multrec 444 9.7 13.654 16.087 20.830 22.998 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.537 15.412 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.281 14.606 make_m2s 222 7.7 0.005 0.005 13.585 14.498 make_images 222 8.7 2.042 2.476 13.518 14.430 hybrid_alltoall_any 227 10.6 0.804 3.853 8.109 9.694 make_images_data 222 9.7 0.003 0.004 8.312 9.595 multiply_cannon_sync_h2d 444 9.7 6.686 8.082 6.686 8.082 dbcsr_mm_accdrv_process 3003 10.4 0.351 0.397 6.872 7.987 dbcsr_mm_accdrv_process_sort 3003 11.4 6.509 7.592 6.509 7.592 arnoldi_extremal 4 6.8 0.000 0.000 5.844 5.859 arnoldi_normal_ev 4 7.8 0.002 0.005 5.843 5.859 build_subspace 16 8.4 0.015 0.020 5.449 5.456 mp_sum_l 887 5.1 2.676 4.690 2.676 4.690 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.467 4.677 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.191 4.403 dbcsr_matrix_vector_mult_local 304 10.0 3.711 4.177 3.713 4.179 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.561 3.944 mp_irecv_dv 1241 11.2 1.547 3.919 1.547 3.919 calculate_norms 792 9.8 3.620 3.769 3.620 3.769 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.876 3.706 mp_allgather_i34 111 8.7 1.130 3.611 1.130 3.611 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.528 3.599 ls_scf_post 1 4.0 0.000 0.000 3.401 3.406 make_images_sizes 222 9.7 0.000 0.000 0.888 3.315 mp_alltoall_i44 222 10.7 0.887 3.315 0.887 3.315 ls_scf_store_result 1 5.0 0.000 0.000 3.199 3.228 dbcsr_finalize 304 7.8 0.062 0.077 2.195 2.286 dbcsr_data_new 4608 9.7 1.786 2.196 1.786 2.196 dbcsr_merge_all 275 8.9 0.478 0.523 2.053 2.127 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.044 2.045 rebuild_ks_matrix 3 7.3 0.000 0.000 2.011 2.011 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.011 2.011 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.927 1.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.767000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3771.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 8.802087E+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 0.114 0.135 106.804 106.805 qs_energies 1 2.0 0.000 0.000 105.297 105.306 ls_scf 1 3.0 0.000 0.000 102.349 102.359 dbcsr_multiply_generic 111 6.7 0.024 0.028 76.099 76.237 ls_scf_main 1 4.0 0.000 0.000 63.636 63.637 density_matrix_trs4 2 5.0 0.002 0.003 54.699 54.756 multiply_cannon 111 7.7 0.202 0.320 49.665 51.670 multiply_cannon_loop 111 8.7 0.100 0.119 46.683 47.434 ls_scf_init_scf 1 4.0 0.000 0.000 34.931 34.932 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.419 33.444 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.717 30.725 mp_waitall_1 4527 11.1 21.828 25.284 21.828 25.284 make_m2s 222 7.7 0.005 0.005 22.765 23.834 make_images 222 8.7 3.576 3.870 22.657 23.726 multiply_cannon_multrec 444 9.7 17.842 18.533 22.556 23.256 hybrid_alltoall_any 227 10.6 1.654 3.605 12.824 15.855 make_images_data 222 9.7 0.003 0.004 13.129 15.234 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.105 11.921 multiply_cannon_sync_h2d 444 9.7 8.789 8.846 8.789 8.846 arnoldi_extremal 4 6.8 0.000 0.000 7.377 7.386 arnoldi_normal_ev 4 7.8 0.003 0.009 7.377 7.386 build_subspace 16 8.4 0.026 0.036 6.833 6.847 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.487 5.632 dbcsr_matrix_vector_mult_local 304 10.0 5.080 5.379 5.083 5.381 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.084 5.175 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.849 5.086 dbcsr_mm_accdrv_process 1814 10.4 0.311 0.360 4.526 4.667 dbcsr_mm_accdrv_process_sort 1814 11.4 4.191 4.321 4.191 4.321 ls_scf_post 1 4.0 0.000 0.000 3.782 3.792 make_images_sizes 222 9.7 0.000 0.000 1.485 3.711 mp_alltoall_i44 222 10.7 1.485 3.711 1.485 3.711 ls_scf_store_result 1 5.0 0.000 0.000 3.506 3.544 mp_allgather_i34 111 8.7 1.077 3.462 1.077 3.462 calculate_norms 792 9.8 3.229 3.268 3.229 3.268 dbcsr_finalize 304 7.8 0.082 0.089 3.073 3.165 dbcsr_merge_all 275 8.9 0.888 0.919 2.858 2.941 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.917 2.917 dbcsr_complete_redistribute 5 7.6 1.434 1.478 2.735 2.848 dbcsr_sort_data 325 11.1 2.439 2.500 2.439 2.500 matrix_ls_to_qs 2 6.0 0.000 0.000 2.387 2.496 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.417 2.419 rebuild_ks_matrix 3 7.3 0.000 0.000 2.346 2.348 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.346 2.348 dbcsr_data_new 6591 9.6 1.791 2.298 1.791 2.298 dbcsr_new_transposed 4 7.5 0.241 0.252 2.274 2.284 dbcsr_frobenius_norm 74 6.6 2.054 2.135 2.212 2.247 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.205 dbcsr_add_anytype 103 7.2 0.859 0.891 2.126 2.205 dbcsr_data_release 12724 10.6 1.983 2.176 1.983 2.176 compute_matrix_preconditioner 1 6.0 0.002 0.002 2.157 2.162 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.805000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6985.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/992aa927d070b294a3f7bcdbda4f1ad818fbb7c6_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 588.648448E+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 4802993. 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 0.025 0.058 227.299 227.303 qs_mol_dyn_low 1 2.0 0.005 0.023 226.259 226.280 qs_forces 5 3.8 0.006 0.056 226.129 226.135 qs_energies 5 4.8 0.003 0.021 223.169 223.210 scf_env_do_scf 5 5.8 0.000 0.002 209.220 209.225 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 183.057 183.059 qs_scf_new_mos 105 7.6 0.000 0.001 143.565 143.740 qs_scf_loop_do_ot 105 8.6 0.001 0.001 143.565 143.739 ot_scf_mini 105 9.6 0.003 0.004 133.691 133.802 dbcsr_multiply_generic 1445 12.2 0.126 0.134 132.091 132.480 multiply_cannon 1445 13.2 0.274 0.286 113.357 115.528 multiply_cannon_loop 1445 14.2 2.838 3.013 111.776 113.157 velocity_verlet 4 3.0 0.003 0.021 104.905 104.908 ot_mini 105 10.6 0.001 0.002 59.541 59.668 qs_ot_get_p 112 10.4 0.001 0.001 44.327 44.697 multiply_cannon_multrec 69360 15.2 29.771 35.243 39.501 44.605 mp_waitall_1 488190 16.1 34.441 40.743 34.441 40.743 qs_ot_get_derivative 55 11.6 0.001 0.001 37.848 38.018 qs_ot_p2m_diag 40 11.0 0.020 0.031 33.377 33.462 multiply_cannon_sync_h2d 69360 15.2 29.275 33.326 29.275 33.326 multiply_cannon_metrocomm3 69360 15.2 0.202 0.215 25.441 32.538 cp_dbcsr_syevd 40 12.0 0.002 0.002 30.058 30.059 rebuild_ks_matrix 110 8.4 0.000 0.000 28.519 28.680 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.016 28.518 28.680 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.202 26.354 init_scf_loop 7 6.6 0.000 0.001 26.134 26.135 cp_fm_syevd 40 13.0 0.000 0.000 24.968 25.118 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.941 23.239 apply_single 62 13.6 0.000 0.000 22.941 23.239 prepare_preconditioner 7 7.6 0.000 0.000 21.341 21.369 make_preconditioner 7 8.6 0.000 0.000 21.341 21.369 ot_new_cg_direction 55 11.6 0.001 0.002 20.965 20.965 cp_fm_redistribute_end 40 14.0 10.149 20.258 10.154 20.259 cp_fm_syevd_base 40 14.0 10.096 20.205 10.096 20.205 qs_rho_update_rho_low 110 7.6 0.001 0.002 16.669 17.067 calculate_rho_elec 110 8.6 0.030 0.032 16.669 17.066 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.663 14.892 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.330 14.397 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.540 13.651 mp_sum_l 4764 12.2 12.092 12.857 12.092 12.857 calculate_dm_sparse 110 9.5 0.000 0.001 11.410 11.633 pw_transfer 1645 12.4 0.080 0.105 11.211 11.405 density_rs2pw 110 9.6 0.005 0.007 10.962 11.382 init_scf_run 5 5.8 0.000 0.001 11.279 11.281 scf_env_initial_rho_setup 5 6.8 0.002 0.007 11.279 11.280 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.072 11.265 dbcsr_mm_accdrv_process 154766 15.8 6.132 6.335 9.598 10.399 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.232 10.307 qs_vxc_create 110 10.4 0.003 0.009 10.161 10.201 cp_fm_cholesky_invert 7 10.6 10.072 10.079 10.072 10.079 fft_wrap_pw1pw2_240 915 15.0 1.154 1.238 9.730 9.943 check_diag 80 13.5 8.594 8.886 9.423 9.575 sum_up_and_integrate 60 10.3 0.028 0.036 8.421 8.431 integrate_v_rspace 60 11.3 0.002 0.006 8.393 8.404 transfer_rs2pw 445 10.6 0.007 0.009 7.793 8.224 fft3d_pb 915 16.0 2.397 2.575 7.916 8.099 multiply_cannon_metrocomm1 69360 15.2 0.100 0.108 4.648 7.966 acc_transpose_blocks 69360 15.2 0.356 0.372 6.973 7.679 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.186 7.431 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 6.928 6.945 xc_vxc_pw_create 60 11.3 0.039 0.050 6.774 6.813 make_full_single_inverse 7 9.6 0.001 0.001 6.748 6.778 make_m2s 2890 13.2 0.079 0.087 6.166 6.762 make_images 2890 14.2 0.240 0.259 6.060 6.657 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.580 6.644 calculate_first_density_matrix 1 7.0 0.000 0.002 6.503 6.516 xc_pw_derive 510 13.4 0.005 0.006 5.945 6.031 mp_alltoall_z22v 2340 17.7 4.905 5.224 4.905 5.224 mp_waitany 7680 13.5 4.477 4.968 4.477 4.968 acc_transpose_blocks_kernels 69360 16.2 0.844 0.893 4.221 4.775 multiply_cannon_metrocomm4 67915 15.2 0.186 0.205 2.014 4.705 potential_pw2rs 60 12.3 0.003 0.003 4.673 4.695 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.303000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 992aa927d070b294a3f7bcdbda4f1ad818fbb7c6 Summary: empty Status: OK