=== 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: fdb0e7a97118f01e42b96d3a441284ab6d74f5d5 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/01 job id: 50569568 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/02 job id: 50569569 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/03 job id: 50569570 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/04 job id: 50569571 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/05 job id: 50569572 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/06 job id: 50569573 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/07 job id: 50569574 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/08 job id: 50569575 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/09 job id: 50569576 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/10 job id: 50569577 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/11 job id: 50569580 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/12 job id: 50569581 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/13 job id: 50569582 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/14 job id: 50569583 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/15 job id: 50569584 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/16 job id: 50569585 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/17 job id: 50569587 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/18 job id: 50569588 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/19 job id: 50569590 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/20 job id: 50569593 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/21 job id: 50569598 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/22 job id: 50569601 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/23 job id: 50569605 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/24 job id: 50569607 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/25 job id: 50569611 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/26 job id: 50569614 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/27 job id: 50569617 --- 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/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.033 134.462 134.463 farming_run 1 2.0 133.914 133.916 134.435 134.439 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.486877E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.025 115.034 115.035 qs_energies 1 2.0 0.000 0.000 114.764 114.767 mp2_main 1 3.0 0.000 0.000 112.638 112.641 mp2_gpw_main 1 4.0 0.033 0.040 111.634 111.637 mp2_ri_gpw_compute_in 1 5.0 0.172 0.179 92.857 92.967 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.568 54.678 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.169 40.979 45.754 get_2c_integrals 1 6.0 0.008 0.009 36.991 38.115 integrate_v_rspace 273 8.0 0.436 0.451 24.546 29.021 pw_transfer 6555 10.6 0.380 0.391 26.735 26.888 fft_wrap_pw1pw2 5465 11.4 0.047 0.048 25.357 25.551 grid_integrate_task_list 273 9.0 20.462 25.359 20.462 25.359 fft_wrap_pw1pw2_100 2178 12.4 0.029 0.031 22.877 23.071 compute_2c_integrals 1 7.0 0.002 0.002 19.020 19.026 cp_fm_cholesky_decompose 12 8.2 17.924 19.026 17.924 19.026 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.564 18.750 mp2_eri_2c_integrate_gpw 1 9.0 2.391 2.430 18.563 18.749 rpa_ri_compute_en 1 5.0 0.019 0.023 18.665 18.744 cholesky_decomp 1 7.0 0.000 0.000 16.831 17.937 fft3d_s 5443 13.4 16.038 16.213 16.059 16.233 ao_to_mo_and_store_B_mult_1 272 7.0 10.765 15.305 10.765 15.305 calculate_wavefunction 272 8.0 5.433 5.514 12.342 13.073 rpa_num_int 1 6.0 0.001 0.010 10.611 10.621 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.584 10.614 calc_mat_Q 8 8.0 0.000 0.000 9.457 9.534 contract_S_to_Q 8 9.0 0.000 0.000 8.880 8.956 calc_potential_gpw 544 9.5 0.004 0.005 8.229 8.693 parallel_gemm_fm 14 9.1 0.000 0.000 8.472 8.574 parallel_gemm_fm_cosma 14 10.1 8.472 8.574 8.472 8.574 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.056 8.270 potential_pw2rs 545 10.0 0.107 0.108 7.462 8.058 create_integ_mat 1 6.0 0.027 0.043 7.849 7.859 collocate_single_gaussian 272 10.0 0.040 0.043 7.310 7.561 array2fm 1 7.0 0.000 0.000 6.628 7.206 pw_scatter_s 2720 13.7 4.341 4.500 4.341 4.500 pw_gather_s 2722 13.2 3.448 3.807 3.448 3.807 array2fm_buffer_send 1 8.0 2.952 3.079 2.952 3.079 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.637474, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2788.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.083 422.809 422.811 farming_run 1 2.0 421.940 421.947 422.748 422.772 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.236648E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 217.043 217.044 qs_energies 1 2.0 0.006 0.022 216.759 216.813 scf_env_do_scf 1 3.0 0.000 0.000 114.731 114.731 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.790 113.797 rebuild_ks_matrix 4 6.0 0.000 0.000 113.789 113.796 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 113.789 113.796 hfx_ks_matrix 4 8.0 0.001 0.001 113.445 113.450 integrate_four_center 4 9.0 0.154 0.460 113.445 113.449 integrate_four_center_main 4 10.0 0.143 0.596 102.051 105.382 integrate_four_center_bin 264 11.0 101.908 105.365 101.908 105.365 mp2_main 1 3.0 0.034 0.158 101.714 101.752 mp2_gpw_main 1 4.0 0.080 0.172 100.768 100.796 init_scf_loop 1 4.0 0.000 0.000 96.805 96.805 mp2_ri_gpw_compute_in 1 5.0 0.078 0.122 73.932 74.992 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.010 53.755 54.818 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.159 41.529 46.555 integrate_v_rspace 95 8.0 0.396 0.562 27.985 32.845 pw_transfer 2240 10.6 0.144 0.160 29.492 29.980 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.507 29.021 ao_to_mo_and_store_B_mult_1 91 7.0 10.560 28.807 10.560 28.807 grid_integrate_task_list 95 9.0 23.411 28.470 23.411 28.470 mp2_ri_gpw_compute_en 1 5.0 0.060 0.070 26.530 28.125 fft_wrap_pw1pw2_100 730 12.4 0.013 0.014 26.248 26.652 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.844 1.890 24.831 24.839 get_2c_integrals 1 6.0 0.009 0.049 20.047 20.110 compute_2c_integrals 1 7.0 0.004 0.012 19.024 19.047 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.624 18.910 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.874 18.623 18.908 fft3d_s 1823 13.4 18.479 18.765 18.492 18.779 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.925 17.925 calculate_wavefunction 91 8.0 2.027 2.060 9.635 9.839 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.590 8.735 9.007 potential_pw2rs 186 10.0 0.033 0.035 8.387 8.934 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.159 8.570 local_gemm 172 8.0 8.177 8.453 8.177 8.453 mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.511 7.866 8.173 calc_potential_gpw 182 9.5 0.002 0.002 7.937 8.143 collocate_single_gaussian 91 10.0 0.019 0.062 7.748 7.966 integrate_four_center_load 4 10.0 0.000 0.000 6.753 6.756 hfx_load_balance 1 11.0 0.000 0.000 6.753 6.756 mp_sync 37 10.5 3.390 6.675 3.390 6.675 mp2_ri_gpw_compute_en_ener 172 7.0 6.342 6.400 6.342 6.400 mp_sendrecv_dm3 2068 8.0 5.912 6.197 5.912 6.197 pw_gather_s 912 13.2 4.451 4.984 4.451 4.984 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.779810, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1496.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 453.734400E+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 0.014 0.036 53.960 53.966 qs_mol_dyn_low 1 2.0 0.003 0.003 53.559 53.613 qs_forces 11 3.9 0.005 0.017 53.492 53.493 qs_energies 11 4.9 0.001 0.001 51.975 51.996 scf_env_do_scf 11 5.9 0.000 0.001 45.949 45.949 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.830 43.830 qs_scf_new_mos 108 7.5 0.000 0.001 33.621 33.917 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.620 33.917 dbcsr_multiply_generic 2286 12.5 0.095 0.100 33.109 33.477 ot_scf_mini 108 9.5 0.002 0.002 31.953 32.135 multiply_cannon 2286 13.5 0.187 0.196 25.902 27.610 multiply_cannon_loop 2286 14.5 1.844 1.954 25.187 26.905 velocity_verlet 10 3.0 0.001 0.002 25.939 25.940 ot_mini 108 10.5 0.001 0.001 19.236 19.496 qs_ot_get_derivative 108 11.5 0.001 0.001 16.229 16.432 mp_waitall_1 245248 16.5 8.141 14.196 8.141 14.196 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 5.750 12.392 multiply_cannon_multrec 54864 15.5 3.673 5.854 7.634 11.026 qs_ot_get_p 119 10.4 0.001 0.001 8.202 8.475 rebuild_ks_matrix 119 8.3 0.000 0.000 8.010 8.171 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.013 8.010 8.171 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.059 7.214 mp_sum_l 7287 12.8 5.115 6.672 5.115 6.672 multiply_cannon_sync_h2d 54864 15.5 5.181 6.273 5.181 6.273 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.551 5.968 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.542 5.656 dbcsr_mm_accdrv_process 76910 16.1 1.850 2.912 3.874 5.547 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.423 5.456 init_scf_run 11 5.9 0.000 0.001 4.709 4.709 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.709 4.709 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.638 4.639 sum_up_and_integrate 119 10.3 0.001 0.002 4.574 4.581 integrate_v_rspace 119 11.3 0.002 0.003 4.563 4.572 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.421 4.422 cp_fm_redistribute_end 50 14.0 2.256 4.394 2.264 4.397 qs_rho_update_rho_low 119 7.7 0.000 0.000 4.196 4.288 calculate_rho_elec 119 8.7 0.011 0.016 4.195 4.287 cp_fm_diag_elpa_base 50 14.0 2.126 4.273 2.131 4.282 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.915 3.097 apply_single 119 13.6 0.000 0.000 2.915 3.097 calculate_dm_sparse 119 9.5 0.000 0.000 2.907 3.041 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.638 2.888 acc_transpose_blocks 54864 15.5 0.224 0.247 2.216 2.756 ot_diis_step 108 11.5 0.006 0.006 2.727 2.728 jit_kernel_multiply 13 15.8 1.960 2.547 1.960 2.547 calculate_first_density_matrix 1 7.0 0.000 0.001 2.466 2.469 density_rs2pw 119 9.7 0.004 0.004 2.257 2.346 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.282 2.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.229 2.231 wfi_extrapolate 11 7.9 0.001 0.001 2.174 2.174 grid_integrate_task_list 119 12.3 2.013 2.104 2.013 2.104 init_scf_loop 11 6.9 0.000 0.000 2.100 2.101 mp_sum_d 4137 12.0 1.333 2.002 1.333 2.002 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.895 1.952 potential_pw2rs 119 12.3 0.004 0.004 1.927 1.943 pw_transfer 1439 11.6 0.051 0.058 1.758 1.835 make_m2s 4572 13.5 0.053 0.055 1.781 1.834 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.683 1.762 make_images 4572 14.5 0.133 0.139 1.699 1.751 transfer_rs2pw 487 10.6 0.005 0.006 1.431 1.536 mp_alltoall_d11v 2130 13.8 1.318 1.490 1.318 1.490 fft3d_ps 1201 14.6 0.368 0.472 1.395 1.468 acc_transpose_blocks_sync 164592 16.5 1.208 1.460 1.208 1.460 mp_waitany 12084 13.8 1.283 1.441 1.283 1.441 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.407 1.434 grid_collocate_task_list 119 9.7 1.350 1.420 1.350 1.420 transfer_pw2rs 487 13.2 0.006 0.006 1.406 1.419 fft_wrap_pw1pw2_140 487 13.2 0.109 0.117 1.306 1.386 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.740 1.136 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.966000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.414214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.717760E+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 1032117. 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 0.057 0.108 39.750 39.751 qs_mol_dyn_low 1 2.0 0.006 0.016 39.378 39.385 qs_forces 11 3.9 0.017 0.060 39.282 39.285 qs_energies 11 4.9 0.012 0.031 37.527 37.536 scf_env_do_scf 11 5.9 0.010 0.038 32.150 32.151 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 29.637 29.638 dbcsr_multiply_generic 2286 12.5 0.102 0.109 22.155 22.539 qs_scf_new_mos 108 7.5 0.001 0.001 20.919 21.144 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.918 21.143 ot_scf_mini 108 9.5 0.003 0.007 20.005 20.166 multiply_cannon 2286 13.5 0.209 0.217 16.960 18.481 velocity_verlet 10 3.0 0.001 0.002 18.466 18.469 multiply_cannon_loop 2286 14.5 1.195 1.255 15.777 17.231 ot_mini 108 10.5 0.004 0.026 12.294 12.520 mp_waitall_1 200699 16.5 5.670 10.694 5.670 10.694 qs_ot_get_derivative 108 11.5 0.001 0.002 9.902 10.068 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 4.111 9.420 multiply_cannon_multrec 27432 15.5 1.826 4.188 6.139 8.965 rebuild_ks_matrix 119 8.3 0.000 0.000 6.816 6.963 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.022 6.816 6.962 dbcsr_mm_accdrv_process 47894 16.0 3.543 5.601 4.232 6.300 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.000 6.130 qs_ot_get_p 119 10.4 0.005 0.013 4.790 5.004 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.762 4.593 mp_sum_l 7287 12.8 2.133 4.238 2.133 4.238 init_scf_run 11 5.9 0.000 0.001 3.935 3.935 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.934 3.935 sum_up_and_integrate 119 10.3 0.002 0.003 3.726 3.731 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.007 3.728 apply_single 119 13.6 0.000 0.000 3.007 3.728 integrate_v_rspace 119 11.3 0.004 0.018 3.711 3.716 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.666 3.702 calculate_rho_elec 119 8.7 0.021 0.024 3.665 3.701 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.108 3.132 make_m2s 4572 13.5 0.053 0.065 2.648 2.979 make_images 4572 14.5 0.206 0.243 2.556 2.893 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.702 2.707 init_scf_loop 11 6.9 0.007 0.035 2.475 2.483 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.357 2.440 calculate_first_density_matrix 1 7.0 0.002 0.005 2.417 2.419 ot_diis_step 108 11.5 0.011 0.014 2.339 2.343 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.342 2.343 cp_fm_redistribute_end 50 14.0 1.188 2.315 1.191 2.318 cp_fm_diag_elpa_base 50 14.0 1.094 2.224 1.123 2.257 calculate_dm_sparse 119 9.5 0.000 0.001 2.064 2.144 multiply_cannon_sync_h2d 27432 15.5 1.660 2.130 1.660 2.130 density_rs2pw 119 9.7 0.004 0.004 1.956 2.037 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.979 1.982 acc_transpose_blocks 27432 15.5 0.115 0.120 1.612 1.946 grid_integrate_task_list 119 12.3 1.841 1.930 1.841 1.930 jit_kernel_multiply 10 16.4 0.630 1.915 0.630 1.915 pw_transfer 1439 11.6 0.065 0.069 1.867 1.906 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.776 1.817 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.699 1.741 prepare_preconditioner 11 7.9 0.000 0.000 1.552 1.578 make_preconditioner 11 8.9 0.000 0.001 1.552 1.578 make_images_data 4572 15.5 0.048 0.054 1.239 1.573 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.454 1.508 potential_pw2rs 119 12.3 0.006 0.006 1.470 1.476 wfi_extrapolate 11 7.9 0.001 0.003 1.455 1.455 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.106 1.451 fft3d_ps 1201 14.6 0.520 0.576 1.407 1.441 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.395 1.434 grid_collocate_task_list 119 9.7 1.287 1.338 1.287 1.338 mp_alltoall_d11v 2130 13.8 1.226 1.326 1.226 1.326 transfer_rs2pw 487 10.6 0.005 0.006 1.207 1.322 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.267 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.213 1.262 qs_energies_init_hamiltonians 11 5.9 0.012 0.022 1.122 1.127 mp_sum_d 4137 12.0 0.632 1.076 0.632 1.076 mp_allgather_i34 2286 14.5 0.606 1.018 0.606 1.018 acc_transpose_blocks_sync 82296 16.5 0.818 0.941 0.818 0.941 transfer_pw2rs 487 13.2 0.004 0.005 0.929 0.933 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.874 0.888 acc_transpose_blocks_kernels 27432 16.5 0.188 0.276 0.655 0.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.751000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.818182, yerr=0.935966 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.962048E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 33.270 33.273 qs_mol_dyn_low 1 2.0 0.003 0.004 32.912 32.939 qs_forces 11 3.9 0.002 0.003 32.849 32.849 qs_energies 11 4.9 0.002 0.002 31.264 31.266 scf_env_do_scf 11 5.9 0.000 0.001 26.400 26.400 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.878 23.878 dbcsr_multiply_generic 2286 12.5 0.102 0.118 17.304 17.418 qs_scf_new_mos 108 7.5 0.001 0.001 16.010 16.031 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.010 16.030 velocity_verlet 10 3.0 0.001 0.002 15.554 15.555 ot_scf_mini 108 9.5 0.002 0.002 15.225 15.242 multiply_cannon 2286 13.5 0.194 0.199 13.787 14.535 multiply_cannon_loop 2286 14.5 0.868 0.903 12.999 13.836 ot_mini 108 10.5 0.001 0.001 9.327 9.353 qs_ot_get_derivative 108 11.5 0.001 0.001 7.815 7.835 multiply_cannon_multrec 18288 15.5 1.877 2.947 6.993 7.294 rebuild_ks_matrix 119 8.3 0.000 0.001 6.095 6.118 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.036 6.094 6.118 dbcsr_mm_accdrv_process 38222 16.0 4.963 5.761 5.021 5.826 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.361 5.382 mp_waitall_1 158411 16.6 2.801 4.174 2.801 4.174 init_scf_run 11 5.9 0.000 0.001 3.654 3.654 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.653 3.653 qs_ot_get_p 119 10.4 0.001 0.001 3.611 3.647 sum_up_and_integrate 119 10.3 0.001 0.003 3.637 3.641 integrate_v_rspace 119 11.3 0.003 0.003 3.624 3.630 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.943 3.571 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.360 3.365 calculate_rho_elec 119 8.7 0.031 0.031 3.360 3.365 multiply_cannon_metrocomm3 18288 15.5 0.048 0.051 1.517 2.805 init_scf_loop 11 6.9 0.000 0.000 2.505 2.505 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.412 2.419 calculate_first_density_matrix 1 7.0 0.000 0.000 2.386 2.388 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.049 2.374 apply_single 119 13.6 0.000 0.000 2.049 2.374 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.093 2.094 make_m2s 4572 13.5 0.044 0.045 1.923 2.069 density_rs2pw 119 9.7 0.004 0.004 1.915 2.023 make_images 4572 14.5 0.192 0.206 1.836 1.982 pw_transfer 1439 11.6 0.065 0.069 1.915 1.928 grid_integrate_task_list 119 12.3 1.809 1.892 1.809 1.892 calculate_dm_sparse 119 9.5 0.000 0.001 1.876 1.885 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.823 1.835 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.821 1.832 cp_fm_diag_elpa_base 50 14.0 1.797 1.809 1.819 1.831 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.794 1.808 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.772 1.774 prepare_preconditioner 11 7.9 0.000 0.000 1.738 1.740 make_preconditioner 11 8.9 0.000 0.000 1.738 1.740 acc_transpose_blocks 18288 15.5 0.079 0.082 1.631 1.710 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.593 1.679 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.573 1.584 mp_sum_l 7287 12.8 1.204 1.575 1.204 1.575 ot_diis_step 108 11.5 0.011 0.012 1.492 1.492 fft_wrap_pw1pw2_140 487 13.2 0.178 0.183 1.439 1.451 potential_pw2rs 119 12.3 0.007 0.008 1.417 1.422 fft3d_ps 1201 14.6 0.546 0.566 1.378 1.390 grid_collocate_task_list 119 9.7 1.234 1.320 1.234 1.320 wfi_extrapolate 11 7.9 0.001 0.001 1.213 1.213 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.190 1.196 transfer_rs2pw 487 10.6 0.005 0.005 1.029 1.166 multiply_cannon_sync_h2d 18288 15.5 1.029 1.124 1.029 1.124 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.995 1.010 make_images_data 4572 15.5 0.047 0.051 0.825 0.975 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.951 0.952 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.709 0.888 transfer_pw2rs 487 13.2 0.004 0.004 0.881 0.887 mp_alltoall_d11v 2130 13.8 0.721 0.847 0.721 0.847 acc_transpose_blocks_sync 54864 16.5 0.744 0.819 0.744 0.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.807 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.788 0.797 cp_fm_cholesky_invert 11 10.9 0.768 0.772 0.768 0.772 mp_alltoall_z22v 1201 16.6 0.673 0.743 0.673 0.743 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.003 0.665 0.743 mp_waitany 9880 13.7 0.543 0.702 0.543 0.702 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.273000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.545455, yerr=0.497930 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 557.355008E+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 0.036 0.072 37.539 37.539 qs_mol_dyn_low 1 2.0 0.003 0.003 37.266 37.275 qs_forces 11 3.9 0.002 0.003 37.156 37.156 qs_energies 11 4.9 0.009 0.022 35.440 35.446 scf_env_do_scf 11 5.9 0.000 0.001 30.150 30.152 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.656 26.656 dbcsr_multiply_generic 2286 12.5 0.114 0.132 20.302 20.441 velocity_verlet 10 3.0 0.014 0.018 18.808 18.812 qs_scf_new_mos 108 7.5 0.001 0.001 18.350 18.408 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.350 18.407 ot_scf_mini 108 9.5 0.002 0.003 17.312 17.379 multiply_cannon 2286 13.5 0.219 0.227 16.394 16.743 multiply_cannon_loop 2286 14.5 1.530 1.620 15.375 15.802 ot_mini 108 10.5 0.001 0.001 10.611 10.676 multiply_cannon_multrec 27432 15.5 2.470 3.152 9.164 9.458 qs_ot_get_derivative 108 11.5 0.001 0.001 8.722 8.793 dbcsr_mm_accdrv_process 47916 15.9 5.935 7.647 6.591 7.922 rebuild_ks_matrix 119 8.3 0.000 0.000 6.414 6.459 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.414 6.458 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.684 5.723 init_scf_run 11 5.9 0.000 0.001 3.925 3.925 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.925 3.925 qs_ot_get_p 119 10.4 0.001 0.002 3.820 3.902 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.231 3.626 sum_up_and_integrate 119 10.3 0.001 0.001 3.572 3.581 integrate_v_rspace 119 11.3 0.003 0.003 3.561 3.569 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.505 3.543 calculate_rho_elec 119 8.7 0.040 0.046 3.504 3.543 init_scf_loop 11 6.9 0.000 0.000 3.470 3.471 prepare_preconditioner 11 7.9 0.000 0.000 2.635 2.643 make_preconditioner 11 8.9 0.000 0.000 2.635 2.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.229 2.569 acc_transpose_blocks 27432 15.5 0.120 0.123 2.407 2.551 make_m2s 4572 13.5 0.054 0.056 2.410 2.520 calculate_first_density_matrix 1 7.0 0.000 0.000 2.489 2.490 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.455 2.489 mp_waitall_1 137007 16.6 1.940 2.432 1.940 2.432 make_images 4572 14.5 0.274 0.335 2.302 2.411 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.352 2.362 calculate_dm_sparse 119 9.5 0.000 0.000 2.266 2.330 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.122 2.248 apply_single 119 13.6 0.000 0.000 2.122 2.248 pw_transfer 1439 11.6 0.065 0.069 2.043 2.080 density_rs2pw 119 9.7 0.004 0.004 1.943 2.068 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.951 1.991 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.926 1.927 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.912 1.913 grid_integrate_task_list 119 12.3 1.829 1.891 1.829 1.891 ot_diis_step 108 11.5 0.012 0.012 1.845 1.846 jit_kernel_multiply 9 16.1 0.590 1.725 0.590 1.725 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.689 1.702 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.659 1.669 cp_fm_diag_elpa_base 50 14.0 1.623 1.641 1.657 1.667 fft_wrap_pw1pw2_140 487 13.2 0.227 0.235 1.598 1.641 acc_transpose_blocks_sync 82296 16.5 1.426 1.563 1.426 1.563 fft3d_ps 1201 14.6 0.592 0.651 1.440 1.463 wfi_extrapolate 11 7.9 0.001 0.001 1.381 1.381 potential_pw2rs 119 12.3 0.008 0.009 1.371 1.375 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.803 1.371 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.358 1.371 grid_collocate_task_list 119 9.7 1.249 1.341 1.249 1.341 mp_sum_l 7287 12.8 1.055 1.336 1.055 1.336 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.313 1.331 cp_fm_upper_to_full 72 14.2 0.832 1.191 0.832 1.191 dbcsr_complete_redistribute 329 12.2 0.138 0.187 0.843 1.126 transfer_rs2pw 487 10.6 0.004 0.005 0.988 1.117 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.070 1.071 make_images_data 4572 15.5 0.048 0.052 0.910 1.021 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.783 0.930 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.626 0.901 mp_alltoall_d11v 2130 13.8 0.789 0.878 0.789 0.878 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.877 acc_transpose_blocks_kernels 27432 16.5 0.270 0.277 0.833 0.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.819 0.824 cp_fm_cholesky_invert 11 10.9 0.788 0.791 0.788 0.791 transfer_pw2rs 487 13.2 0.004 0.004 0.785 0.789 mp_alltoall_z22v 1201 16.6 0.730 0.760 0.730 0.760 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.539000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.454545, yerr=2.807899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 630.525952E+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 0.010 0.029 30.400 30.402 qs_mol_dyn_low 1 2.0 0.003 0.003 30.024 30.042 qs_forces 11 3.9 0.003 0.003 29.936 29.937 qs_energies 11 4.9 0.001 0.002 28.215 28.218 scf_env_do_scf 11 5.9 0.000 0.001 23.158 23.158 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 20.586 20.587 velocity_verlet 10 3.0 0.028 0.029 15.163 15.166 dbcsr_multiply_generic 2286 12.5 0.093 0.096 13.505 13.628 qs_scf_new_mos 108 7.5 0.001 0.001 12.634 12.661 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.634 12.660 ot_scf_mini 108 9.5 0.002 0.002 11.907 11.930 multiply_cannon 2286 13.5 0.224 0.229 10.709 11.123 multiply_cannon_loop 2286 14.5 0.645 0.673 9.745 9.979 ot_mini 108 10.5 0.001 0.001 6.749 6.777 multiply_cannon_multrec 9144 15.5 1.760 1.946 6.052 6.281 rebuild_ks_matrix 119 8.3 0.000 0.000 5.951 5.972 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.950 5.972 qs_ot_get_derivative 108 11.5 0.001 0.001 5.421 5.443 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.303 5.323 dbcsr_mm_accdrv_process 12550 15.8 3.618 4.183 4.179 4.261 sum_up_and_integrate 119 10.3 0.001 0.001 3.562 3.566 integrate_v_rspace 119 11.3 0.003 0.003 3.552 3.556 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.499 3.505 calculate_rho_elec 119 8.7 0.060 0.061 3.499 3.504 init_scf_run 11 5.9 0.000 0.001 3.425 3.425 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.425 3.425 qs_ot_get_p 119 10.4 0.001 0.002 3.206 3.239 init_scf_loop 11 6.9 0.000 0.000 2.552 2.553 calculate_first_density_matrix 1 7.0 0.000 0.000 2.257 2.258 pw_transfer 1439 11.6 0.065 0.068 2.195 2.205 mp_waitall_1 115863 16.7 1.676 2.183 1.676 2.183 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.102 2.113 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.108 2.111 make_m2s 4572 13.5 0.034 0.034 1.937 2.079 make_images 4572 14.5 0.269 0.300 1.847 1.988 density_rs2pw 119 9.7 0.003 0.003 1.876 1.973 grid_integrate_task_list 119 12.3 1.872 1.949 1.872 1.949 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.854 1.855 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.799 1.819 prepare_preconditioner 11 7.9 0.000 0.000 1.809 1.811 make_preconditioner 11 8.9 0.000 0.000 1.808 1.811 calculate_dm_sparse 119 9.5 0.000 0.000 1.761 1.781 fft_wrap_pw1pw2_140 487 13.2 0.324 0.331 1.721 1.732 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.698 1.723 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.587 1.588 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.526 1.535 cp_fm_diag_elpa_base 50 14.0 1.498 1.516 1.524 1.533 acc_transpose_blocks 9144 15.5 0.043 0.044 1.423 1.467 fft3d_ps 1201 14.6 0.652 0.665 1.455 1.465 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.441 1.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.380 1.386 grid_collocate_task_list 119 9.7 1.298 1.375 1.298 1.375 qs_energies_init_hamiltonians 11 5.9 0.024 0.024 1.371 1.373 potential_pw2rs 119 12.3 0.010 0.011 1.360 1.364 ot_diis_step 108 11.5 0.013 0.013 1.313 1.313 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.246 1.273 apply_single 119 13.6 0.000 0.000 1.246 1.273 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.132 1.138 wfi_extrapolate 11 7.9 0.001 0.001 1.114 1.114 hybrid_alltoall_any 4725 16.4 0.065 0.177 0.859 1.070 jit_kernel_multiply 6 15.6 0.521 1.059 0.521 1.059 make_images_data 4572 15.5 0.042 0.046 0.863 1.021 transfer_rs2pw 487 10.6 0.004 0.004 0.847 0.942 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.927 cp_fm_cholesky_invert 11 10.9 0.906 0.909 0.906 0.909 mp_alltoall_d11v 2130 13.8 0.842 0.894 0.842 0.894 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.857 0.864 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.797 0.847 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.770 0.772 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.416 0.768 acc_transpose_blocks_sync 27432 16.5 0.717 0.759 0.717 0.759 mp_allgather_i34 2286 14.5 0.277 0.752 0.277 0.752 transfer_pw2rs 487 13.2 0.003 0.004 0.723 0.725 mp_alltoall_z22v 1201 16.6 0.677 0.710 0.677 0.710 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.647 0.651 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.402000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=600.090909, yerr=4.032922 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 773.513216E+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 0.021 0.096 44.386 44.386 qs_mol_dyn_low 1 2.0 0.003 0.003 44.026 44.035 qs_forces 11 3.9 0.002 0.003 43.961 43.962 qs_energies 11 4.9 0.002 0.003 41.949 41.952 scf_env_do_scf 11 5.9 0.001 0.001 35.993 35.993 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 28.004 28.006 velocity_verlet 10 3.0 0.002 0.003 24.605 24.611 dbcsr_multiply_generic 2286 12.5 0.102 0.103 19.437 19.496 qs_scf_new_mos 108 7.5 0.001 0.001 18.042 18.138 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.041 18.138 ot_scf_mini 108 9.5 0.002 0.002 16.866 16.966 multiply_cannon 2286 13.5 0.302 0.311 15.352 16.149 multiply_cannon_loop 2286 14.5 0.876 0.898 14.075 14.906 ot_mini 108 10.5 0.001 0.001 10.292 10.407 multiply_cannon_multrec 9144 15.5 3.466 4.954 8.968 9.128 qs_ot_get_derivative 108 11.5 0.001 0.001 8.228 8.327 init_scf_loop 11 6.9 0.000 0.000 7.960 7.963 rebuild_ks_matrix 119 8.3 0.000 0.000 7.417 7.560 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.416 7.560 prepare_preconditioner 11 7.9 0.000 0.000 6.971 6.985 make_preconditioner 11 8.9 0.000 0.000 6.971 6.985 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.507 6.862 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.686 6.816 dbcsr_mm_accdrv_process 12550 15.8 4.654 6.423 5.362 6.659 cp_fm_upper_to_full 72 14.2 3.233 4.640 3.233 4.640 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.375 4.390 calculate_rho_elec 119 8.7 0.117 0.120 4.374 4.390 sum_up_and_integrate 119 10.3 0.001 0.001 3.970 3.975 integrate_v_rspace 119 11.3 0.004 0.004 3.959 3.965 init_scf_run 11 5.9 0.000 0.001 3.790 3.790 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.789 3.789 qs_ot_get_p 119 10.4 0.003 0.003 3.614 3.753 mp_waitall_1 94719 16.7 2.459 3.326 2.459 3.326 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.846 3.261 pw_transfer 1439 11.6 0.069 0.069 3.169 3.175 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.071 3.076 dbcsr_complete_redistribute 329 12.2 0.281 0.284 2.031 2.900 make_m2s 4572 13.5 0.037 0.038 2.499 2.652 fft_wrap_pw1pw2_140 487 13.2 0.649 0.655 2.592 2.600 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.714 2.575 make_images 4572 14.5 0.357 0.392 2.376 2.528 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.218 2.497 apply_single 119 13.6 0.000 0.000 2.218 2.497 calculate_dm_sparse 119 9.5 0.000 0.000 2.385 2.395 density_rs2pw 119 9.7 0.003 0.004 2.369 2.383 mp_alltoall_i22 627 13.8 1.440 2.341 1.440 2.341 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.458 2.310 calculate_first_density_matrix 1 7.0 0.000 0.000 2.261 2.276 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.133 2.182 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.405 2.173 qs_ot_p2m_diag 50 11.0 0.044 0.044 2.142 2.143 grid_integrate_task_list 119 12.3 2.075 2.113 2.075 2.113 ot_diis_step 108 11.5 0.014 0.014 2.039 2.040 fft3d_ps 1201 14.6 0.870 0.889 1.990 1.996 acc_transpose_blocks 9144 15.5 0.046 0.047 1.850 1.884 qs_energies_init_hamiltonians 11 5.9 0.011 0.018 1.843 1.844 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.830 1.831 mp_sum_l 7287 12.8 1.040 1.780 1.040 1.780 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.777 1.778 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.571 1.612 grid_collocate_task_list 119 9.7 1.519 1.539 1.519 1.539 cp_fm_cholesky_invert 11 10.9 1.491 1.495 1.491 1.495 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.462 1.462 potential_pw2rs 119 12.3 0.014 0.014 1.459 1.461 cp_fm_diag_elpa_base 50 14.0 1.309 1.367 1.459 1.459 wfi_extrapolate 11 7.9 0.001 0.001 1.443 1.444 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.377 1.390 hybrid_alltoall_any 4725 16.4 0.091 0.150 1.127 1.368 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.332 1.350 mp_alltoall_d11v 2130 13.8 1.257 1.291 1.257 1.291 make_images_data 4572 15.5 0.047 0.050 1.067 1.282 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.143 1.161 acc_transpose_blocks_sync 27432 16.5 1.119 1.153 1.119 1.153 jit_kernel_multiply 6 15.7 0.679 1.016 0.679 1.016 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.989 1.015 mp_alltoall_z22v 1201 16.6 0.983 1.009 0.983 1.009 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.941 0.955 qs_create_task_list 11 7.9 0.001 0.001 0.934 0.946 generate_qs_task_list 11 8.9 0.368 0.388 0.934 0.946 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.386000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.727273, yerr=13.328649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.390784E+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 716768. 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 0.013 0.029 84.846 84.847 qs_mol_dyn_low 1 2.0 0.003 0.003 84.519 84.558 qs_forces 11 3.9 0.003 0.004 84.445 84.446 qs_energies 11 4.9 0.002 0.003 81.576 81.589 scf_env_do_scf 11 5.9 0.000 0.001 71.942 71.944 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.004 66.004 dbcsr_multiply_generic 2055 12.4 0.129 0.137 52.020 52.246 qs_scf_new_mos 99 7.5 0.000 0.001 48.182 48.313 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.182 48.313 ot_scf_mini 99 9.5 0.002 0.002 45.748 45.873 velocity_verlet 10 3.0 0.001 0.002 44.219 44.220 multiply_cannon 2055 13.4 0.182 0.187 43.092 43.821 multiply_cannon_loop 2055 14.4 1.808 1.846 42.044 42.637 ot_mini 99 10.5 0.001 0.001 26.809 26.941 qs_ot_get_derivative 99 11.5 0.001 0.001 19.986 20.126 multiply_cannon_multrec 49320 15.4 11.377 12.114 17.767 18.663 rebuild_ks_matrix 110 8.3 0.000 0.001 14.902 15.006 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.901 15.006 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.104 13.188 mp_waitall_1 220248 16.4 11.089 11.861 11.089 11.861 qs_ot_get_p 110 10.4 0.001 0.001 10.332 10.428 multiply_cannon_sync_h2d 49320 15.4 9.625 10.292 9.625 10.292 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.647 8.259 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.298 7.874 apply_single 110 13.6 0.000 0.000 7.298 7.874 init_scf_run 11 5.9 0.000 0.001 7.540 7.540 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.539 7.540 sum_up_and_integrate 110 10.3 0.002 0.003 7.299 7.313 integrate_v_rspace 110 11.3 0.003 0.003 7.274 7.293 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.442 7.181 qs_ot_p2m_diag 48 11.0 0.013 0.019 7.059 7.094 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.795 6.946 calculate_rho_elec 110 8.6 0.021 0.024 6.794 6.945 dbcsr_mm_accdrv_process 87628 16.1 3.067 3.158 6.258 6.617 ot_diis_step 99 11.5 0.005 0.006 6.612 6.612 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.190 6.190 init_scf_loop 11 6.9 0.000 0.000 5.908 5.909 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.576 5.604 cp_fm_diag_elpa_base 48 14.0 5.560 5.587 5.573 5.602 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.494 5.564 mp_sum_l 6594 12.7 4.106 5.028 4.106 5.028 make_m2s 4110 13.4 0.060 0.064 4.339 4.454 make_images 4110 14.4 0.178 0.190 4.243 4.362 wfi_extrapolate 11 7.9 0.001 0.001 4.211 4.212 calculate_dm_sparse 110 9.5 0.001 0.001 4.069 4.164 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.903 3.908 density_rs2pw 110 9.6 0.004 0.005 3.723 3.901 prepare_preconditioner 11 7.9 0.000 0.000 3.691 3.707 make_preconditioner 11 8.9 0.000 0.000 3.691 3.707 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.540 3.601 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.469 3.517 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.467 3.512 pw_transfer 1331 11.6 0.055 0.067 3.405 3.502 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.316 3.416 grid_integrate_task_list 110 12.3 3.242 3.405 3.242 3.405 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.265 3.314 calculate_first_density_matrix 1 7.0 0.000 0.000 3.225 3.229 jit_kernel_multiply 13 15.9 2.909 3.018 2.909 3.018 fft_wrap_pw1pw2_140 451 13.1 0.310 0.331 2.768 2.891 potential_pw2rs 110 12.3 0.005 0.006 2.838 2.867 mp_alltoall_d11v 2046 13.8 2.335 2.799 2.335 2.799 acc_transpose_blocks 49320 15.4 0.213 0.221 2.621 2.690 fft3d_ps 1111 14.6 0.793 0.884 2.608 2.678 grid_collocate_task_list 110 9.6 2.160 2.298 2.160 2.298 transfer_rs2pw 451 10.6 0.005 0.006 2.101 2.276 make_images_data 4110 15.4 0.044 0.048 1.988 2.145 mp_waitany 14300 13.8 1.869 2.039 1.869 2.039 hybrid_alltoall_any 4261 16.3 0.085 0.485 1.707 2.023 cp_fm_cholesky_invert 11 10.9 1.994 1.998 1.994 1.998 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.929 1.951 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.920 1.949 transfer_pw2rs 451 13.1 0.006 0.007 1.907 1.932 mp_sum_d 3891 11.9 1.320 1.914 1.320 1.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.847000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.090909, yerr=2.609582 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 592.228352E+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 1623421. 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 0.008 0.026 69.330 69.331 qs_mol_dyn_low 1 2.0 0.003 0.003 69.099 69.111 qs_forces 11 3.9 0.008 0.010 69.028 69.029 qs_energies 11 4.9 0.002 0.004 65.690 65.697 scf_env_do_scf 11 5.9 0.000 0.001 56.954 56.957 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.380 49.381 dbcsr_multiply_generic 2055 12.4 0.112 0.116 38.086 38.236 velocity_verlet 10 3.0 0.001 0.002 36.098 36.099 qs_scf_new_mos 99 7.5 0.001 0.001 33.376 33.495 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.376 33.495 multiply_cannon 2055 13.4 0.225 0.247 31.365 32.538 ot_scf_mini 99 9.5 0.003 0.003 31.699 31.810 multiply_cannon_loop 2055 14.4 1.166 1.201 30.073 30.851 ot_mini 99 10.5 0.001 0.001 18.453 18.571 multiply_cannon_multrec 24660 15.4 6.986 9.198 14.089 16.163 rebuild_ks_matrix 110 8.3 0.000 0.000 13.608 13.701 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.607 13.701 qs_ot_get_derivative 99 11.5 0.001 0.001 12.688 12.804 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.971 12.061 mp_waitall_1 176588 16.5 7.545 10.129 7.545 10.129 multiply_cannon_metrocomm3 24660 15.4 0.074 0.076 5.114 8.321 multiply_cannon_sync_h2d 24660 15.4 6.369 7.917 6.369 7.917 init_scf_loop 11 6.9 0.000 0.000 7.539 7.540 dbcsr_mm_accdrv_process 52282 16.1 5.540 6.138 6.932 7.233 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.462 7.076 apply_single 110 13.6 0.000 0.001 6.461 7.076 qs_ot_get_p 110 10.4 0.001 0.003 6.583 6.743 sum_up_and_integrate 110 10.3 0.001 0.002 6.424 6.436 integrate_v_rspace 110 11.3 0.003 0.003 6.397 6.409 init_scf_run 11 5.9 0.000 0.001 6.354 6.355 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.354 6.355 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.979 5.985 calculate_rho_elec 110 8.6 0.039 0.047 5.978 5.985 ot_diis_step 99 11.5 0.010 0.010 5.719 5.719 prepare_preconditioner 11 7.9 0.000 0.000 5.539 5.562 make_preconditioner 11 8.9 0.000 0.000 5.539 5.562 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.750 5.490 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.109 5.269 make_m2s 4110 13.4 0.057 0.059 4.319 4.790 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.663 4.684 make_images 4110 14.4 0.408 0.467 4.207 4.674 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.173 4.173 pw_transfer 1331 11.6 0.066 0.072 3.632 3.786 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.525 3.681 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.587 3.601 cp_fm_diag_elpa_base 48 14.0 3.538 3.552 3.584 3.598 wfi_extrapolate 11 7.9 0.001 0.001 3.509 3.509 density_rs2pw 110 9.6 0.004 0.004 3.203 3.407 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.320 3.389 grid_integrate_task_list 110 12.3 3.159 3.324 3.159 3.324 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.291 3.292 fft_wrap_pw1pw2_140 451 13.1 0.357 0.376 2.992 3.147 calculate_dm_sparse 110 9.5 0.001 0.001 3.004 3.030 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.935 2.970 make_images_data 4110 15.4 0.049 0.053 2.317 2.813 hybrid_alltoall_any 4261 16.3 0.105 0.452 2.028 2.795 fft3d_ps 1111 14.6 1.115 1.351 2.618 2.789 calculate_first_density_matrix 1 7.0 0.000 0.000 2.739 2.741 cp_fm_cholesky_invert 11 10.9 2.610 2.617 2.610 2.617 mp_sum_l 6594 12.7 1.772 2.441 1.772 2.441 grid_collocate_task_list 110 9.6 2.169 2.364 2.169 2.364 potential_pw2rs 110 12.3 0.008 0.009 2.287 2.297 mp_alltoall_d11v 2046 13.8 1.803 2.087 1.803 2.087 acc_transpose_blocks 24660 15.4 0.116 0.120 1.970 2.008 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.982 2.004 jit_kernel_multiply 10 16.2 1.024 1.967 1.024 1.967 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.864 1.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.792 1.805 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.764 1.720 transfer_rs2pw 451 10.6 0.006 0.007 1.472 1.692 mp_allgather_i34 2055 14.4 0.592 1.617 0.592 1.617 mp_irecv_dv 57340 16.2 0.639 1.602 0.639 1.602 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.564 1.574 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.494 dbcsr_complete_redistribute 325 12.2 0.250 0.306 1.156 1.418 mp_waitany 10164 13.8 1.169 1.392 1.169 1.392 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.331000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.636364, yerr=6.256237 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 668.192768E+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 0.010 0.033 61.082 61.083 qs_mol_dyn_low 1 2.0 0.003 0.003 60.699 60.735 qs_forces 11 3.9 0.027 0.042 60.626 60.627 qs_energies 11 4.9 0.010 0.023 57.401 57.428 scf_env_do_scf 11 5.9 0.001 0.001 49.314 49.314 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.625 40.626 velocity_verlet 10 3.0 0.001 0.002 32.854 32.856 dbcsr_multiply_generic 2055 12.4 0.116 0.126 29.009 29.290 qs_scf_new_mos 99 7.5 0.001 0.001 25.811 25.907 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.810 25.907 ot_scf_mini 99 9.5 0.002 0.003 24.543 24.673 multiply_cannon 2055 13.4 0.212 0.227 22.582 23.740 multiply_cannon_loop 2055 14.4 0.822 0.848 21.473 22.625 ot_mini 99 10.5 0.001 0.001 13.989 14.118 rebuild_ks_matrix 110 8.3 0.000 0.000 12.244 12.388 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.025 12.243 12.388 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.775 10.906 multiply_cannon_multrec 16440 15.4 3.591 4.672 9.787 10.757 mp_waitall_1 139946 16.5 7.256 10.531 7.256 10.531 qs_ot_get_derivative 99 11.5 0.001 0.001 9.519 9.652 init_scf_loop 11 6.9 0.000 0.000 8.654 8.655 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.571 7.779 prepare_preconditioner 11 7.9 0.000 0.000 6.877 6.896 make_preconditioner 11 8.9 0.000 0.000 6.877 6.896 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.213 6.579 sum_up_and_integrate 110 10.3 0.002 0.002 6.356 6.372 integrate_v_rspace 110 11.3 0.003 0.003 6.330 6.346 dbcsr_mm_accdrv_process 34862 16.1 5.367 5.656 6.041 6.205 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.844 5.852 calculate_rho_elec 110 8.6 0.059 0.059 5.843 5.852 qs_ot_get_p 110 10.4 0.001 0.001 5.682 5.819 init_scf_run 11 5.9 0.000 0.001 5.665 5.665 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.665 5.665 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.935 5.409 apply_single 110 13.6 0.000 0.000 4.935 5.409 make_m2s 4110 13.4 0.050 0.051 4.250 4.537 ot_diis_step 99 11.5 0.011 0.011 4.431 4.431 make_images 4110 14.4 0.401 0.524 4.133 4.421 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.973 3.980 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.217 3.876 multiply_cannon_sync_h2d 16440 15.4 3.186 3.871 3.186 3.871 pw_transfer 1331 11.6 0.065 0.071 3.663 3.674 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.587 3.587 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.556 3.570 grid_integrate_task_list 110 12.3 3.194 3.399 3.194 3.399 density_rs2pw 110 9.6 0.004 0.004 3.077 3.348 fft_wrap_pw1pw2_140 451 13.1 0.461 0.472 3.062 3.076 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.013 3.021 cp_fm_diag_elpa_base 48 14.0 2.942 2.975 3.012 3.019 wfi_extrapolate 11 7.9 0.001 0.001 2.982 2.982 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.907 2.908 make_images_data 4110 15.4 0.047 0.051 2.400 2.747 cp_fm_cholesky_invert 11 10.9 2.707 2.714 2.707 2.714 hybrid_alltoall_any 4261 16.3 0.108 0.385 2.101 2.663 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.585 2.653 calculate_first_density_matrix 1 7.0 0.000 0.001 2.590 2.593 calculate_dm_sparse 110 9.5 0.001 0.001 2.558 2.588 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.904 2.528 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.450 2.499 fft3d_ps 1111 14.6 1.121 1.130 2.472 2.484 grid_collocate_task_list 110 9.6 2.212 2.403 2.212 2.403 mp_irecv_dv 48980 15.7 0.829 2.389 0.829 2.389 mp_sum_l 6594 12.7 1.552 2.240 1.552 2.240 potential_pw2rs 110 12.3 0.010 0.011 2.206 2.211 dbcsr_complete_redistribute 325 12.2 0.376 0.447 1.563 2.037 mp_alltoall_d11v 2046 13.8 1.779 2.020 1.779 2.020 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.961 1.985 cp_fm_upper_to_full 70 14.2 1.456 1.855 1.456 1.855 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.661 1.675 cp_fm_cholesky_decompose 22 10.9 1.623 1.646 1.623 1.646 acc_transpose_blocks 16440 15.4 0.079 0.082 1.584 1.620 transfer_rs2pw 451 10.6 0.005 0.006 1.338 1.582 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.082 1.541 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.476 1.491 mp_waitany 17072 13.8 1.198 1.479 1.198 1.479 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.365 1.477 mp_allgather_i34 2055 14.4 0.420 1.466 0.420 1.466 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.310 1.319 transfer_pw2rs 451 13.1 0.005 0.005 1.248 1.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.083000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.545455, yerr=9.218200 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 743.448576E+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 0.027 0.060 66.767 66.768 qs_mol_dyn_low 1 2.0 0.003 0.004 66.473 66.482 qs_forces 11 3.9 0.016 0.032 66.405 66.406 qs_energies 11 4.9 0.020 0.034 62.908 62.924 scf_env_do_scf 11 5.9 0.001 0.002 54.211 54.214 scf_env_do_scf_inner_loop 99 6.5 0.009 0.029 42.391 42.393 velocity_verlet 10 3.0 0.002 0.002 37.489 37.491 dbcsr_multiply_generic 2055 12.4 0.116 0.121 30.878 31.083 qs_scf_new_mos 99 7.5 0.001 0.001 27.658 27.787 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.657 27.787 ot_scf_mini 99 9.5 0.003 0.004 25.957 26.052 multiply_cannon 2055 13.4 0.238 0.251 23.708 24.984 multiply_cannon_loop 2055 14.4 1.400 1.487 22.264 22.890 ot_mini 99 10.5 0.001 0.001 14.914 15.032 multiply_cannon_multrec 24660 15.4 4.115 6.730 13.160 14.262 rebuild_ks_matrix 110 8.3 0.000 0.000 12.100 12.202 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.030 12.099 12.202 init_scf_loop 11 6.9 0.001 0.004 11.778 11.780 qs_ot_get_derivative 99 11.5 0.001 0.001 10.721 10.824 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.620 10.707 prepare_preconditioner 11 7.9 0.000 0.000 10.024 10.040 make_preconditioner 11 8.9 0.000 0.001 10.024 10.040 dbcsr_mm_accdrv_process 52304 16.0 7.800 9.305 8.887 9.835 make_full_inverse_cholesky 11 9.9 0.000 0.002 8.207 9.706 sum_up_and_integrate 110 10.3 0.002 0.003 6.325 6.342 integrate_v_rspace 110 11.3 0.003 0.003 6.299 6.316 mp_waitall_1 121746 16.5 4.254 6.149 4.254 6.149 qs_ot_get_p 110 10.4 0.002 0.002 5.923 6.085 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.922 5.934 calculate_rho_elec 110 8.6 0.078 0.081 5.922 5.934 make_m2s 4110 13.4 0.060 0.062 5.486 5.839 init_scf_run 11 5.9 0.000 0.001 5.816 5.817 scf_env_initial_rho_setup 11 6.9 0.002 0.003 5.816 5.816 make_images 4110 14.4 0.576 0.698 5.344 5.695 cp_fm_upper_to_full 70 14.2 3.414 4.960 3.414 4.960 ot_diis_step 99 11.5 0.011 0.011 4.153 4.153 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.055 4.134 apply_single 110 13.6 0.000 0.000 4.055 4.134 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.036 4.055 dbcsr_complete_redistribute 325 12.2 0.486 0.577 2.792 3.957 pw_transfer 1331 11.6 0.065 0.073 3.834 3.873 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.728 3.769 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.528 3.578 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.432 3.488 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.465 3.466 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.278 3.435 grid_integrate_task_list 110 12.3 3.282 3.423 3.282 3.423 fft_wrap_pw1pw2_140 451 13.1 0.532 0.543 3.204 3.247 density_rs2pw 110 9.6 0.004 0.004 3.031 3.140 calculate_dm_sparse 110 9.5 0.001 0.001 3.088 3.127 hybrid_alltoall_any 4261 16.3 0.123 0.459 2.332 3.049 make_images_data 4110 15.4 0.049 0.053 2.726 3.030 multiply_cannon_metrocomm3 24660 15.4 0.037 0.039 1.352 3.007 wfi_extrapolate 11 7.9 0.001 0.001 2.998 2.998 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.982 2.984 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.808 2.951 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.919 2.930 cp_fm_diag_elpa_base 48 14.0 2.768 2.828 2.916 2.927 mp_alltoall_i22 605 13.7 1.680 2.875 1.680 2.875 cp_fm_cholesky_invert 11 10.9 2.715 2.724 2.715 2.724 calculate_first_density_matrix 1 7.0 0.001 0.008 2.719 2.723 acc_transpose_blocks 24660 15.4 0.113 0.116 2.432 2.579 fft3d_ps 1111 14.6 1.153 1.192 2.553 2.573 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.521 2.554 multiply_cannon_sync_h2d 24660 15.4 2.361 2.529 2.361 2.529 grid_collocate_task_list 110 9.6 2.267 2.405 2.267 2.405 qs_energies_init_hamiltonians 11 5.9 0.006 0.008 2.268 2.282 potential_pw2rs 110 12.3 0.012 0.013 2.133 2.145 mp_alltoall_d11v 2046 13.8 1.795 1.992 1.795 1.992 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.799 1.840 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.720 1.735 cp_fm_cholesky_decompose 22 10.9 1.675 1.715 1.675 1.715 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.713 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.630 1.650 mp_sum_l 6594 12.7 1.025 1.630 1.025 1.630 mp_allgather_i34 2055 14.4 0.528 1.596 0.528 1.596 acc_transpose_blocks_sync 73980 16.4 1.378 1.516 1.378 1.516 jit_kernel_multiply 8 15.7 0.737 1.484 0.737 1.484 transfer_rs2pw 451 10.6 0.005 0.005 1.238 1.426 multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.851 1.412 mp_waitany 13376 13.8 1.078 1.347 1.078 1.347 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.768000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=703.727273, yerr=11.600085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 853.671936E+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 0.021 0.038 57.084 57.086 qs_mol_dyn_low 1 2.0 0.003 0.003 56.779 56.799 qs_forces 11 3.9 0.003 0.003 56.675 56.675 qs_energies 11 4.9 0.016 0.019 53.008 53.013 scf_env_do_scf 11 5.9 0.000 0.001 44.341 44.341 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.393 36.393 velocity_verlet 10 3.0 0.029 0.044 31.632 31.636 dbcsr_multiply_generic 2055 12.4 0.108 0.110 24.000 24.187 qs_scf_new_mos 99 7.5 0.001 0.001 21.585 21.657 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.584 21.657 ot_scf_mini 99 9.5 0.002 0.002 20.313 20.364 multiply_cannon 2055 13.4 0.239 0.253 18.416 19.388 multiply_cannon_loop 2055 14.4 0.606 0.629 17.160 17.553 rebuild_ks_matrix 110 8.3 0.000 0.000 11.745 11.798 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.745 11.797 ot_mini 99 10.5 0.001 0.001 11.268 11.319 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.454 10.496 multiply_cannon_multrec 8220 15.4 3.338 5.027 8.043 9.286 init_scf_loop 11 6.9 0.000 0.000 7.900 7.900 mp_waitall_1 103326 16.6 6.069 7.689 6.069 7.689 qs_ot_get_derivative 99 11.5 0.001 0.001 7.469 7.520 sum_up_and_integrate 110 10.3 0.001 0.002 6.302 6.315 integrate_v_rspace 110 11.3 0.003 0.003 6.276 6.289 prepare_preconditioner 11 7.9 0.000 0.000 6.242 6.248 make_preconditioner 11 8.9 0.000 0.000 6.242 6.248 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.144 6.159 calculate_rho_elec 110 8.6 0.113 0.113 6.143 6.158 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.813 5.887 dbcsr_mm_accdrv_process 17442 15.9 3.275 4.553 4.564 5.749 init_scf_run 11 5.9 0.000 0.001 5.513 5.513 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.513 5.513 qs_ot_get_p 110 10.4 0.002 0.002 5.084 5.144 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.172 4.613 make_m2s 4110 13.4 0.038 0.039 4.218 4.411 make_images 4110 14.4 0.648 0.708 4.089 4.277 pw_transfer 1331 11.6 0.066 0.070 4.175 4.184 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.067 4.081 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.814 3.863 apply_single 110 13.6 0.000 0.000 3.814 3.863 ot_diis_step 99 11.5 0.012 0.012 3.775 3.776 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.653 3.657 fft_wrap_pw1pw2_140 451 13.1 0.719 0.732 3.517 3.532 grid_integrate_task_list 110 12.3 3.370 3.523 3.370 3.523 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.305 3.305 density_rs2pw 110 9.6 0.004 0.004 3.095 3.233 cp_fm_cholesky_invert 11 10.9 3.075 3.079 3.075 3.079 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.793 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.716 2.723 cp_fm_diag_elpa_base 48 14.0 2.659 2.681 2.714 2.722 wfi_extrapolate 11 7.9 0.001 0.001 2.721 2.722 calculate_first_density_matrix 1 7.0 0.000 0.000 2.694 2.696 qs_energies_init_hamiltonians 11 5.9 0.006 0.008 2.676 2.677 calculate_dm_sparse 110 9.5 0.001 0.001 2.615 2.658 hybrid_alltoall_any 4261 16.3 0.199 0.840 2.248 2.642 fft3d_ps 1111 14.6 1.294 1.304 2.609 2.626 make_images_data 4110 15.4 0.041 0.047 2.231 2.535 grid_collocate_task_list 110 9.6 2.374 2.497 2.374 2.497 multiply_cannon_sync_h2d 8220 15.4 2.345 2.475 2.345 2.475 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.300 2.322 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.109 2.146 potential_pw2rs 110 12.3 0.015 0.015 2.081 2.086 mp_alltoall_d11v 2046 13.8 1.824 2.012 1.824 2.012 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.785 1.994 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.960 1.985 cp_fm_cholesky_decompose 22 10.9 1.698 1.717 1.698 1.717 dbcsr_complete_redistribute 325 12.2 0.619 0.685 1.587 1.672 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.620 1.631 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.494 1.610 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.548 1.560 acc_transpose_blocks 8220 15.4 0.041 0.042 1.488 1.521 mp_allgather_i34 2055 14.4 0.426 1.480 0.426 1.480 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.814 1.359 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.479 1.354 mp_irecv_dv 24056 15.7 0.454 1.311 0.454 1.311 qs_create_task_list 11 7.9 0.000 0.001 1.207 1.305 generate_qs_task_list 11 8.9 0.373 0.440 1.207 1.305 jit_kernel_multiply 6 15.5 0.968 1.294 0.968 1.294 transfer_rs2pw 451 10.6 0.005 0.005 1.129 1.291 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.228 1.255 mp_waitany 9240 13.8 1.056 1.213 1.056 1.213 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.086000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.818182, yerr=11.223500 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 1.365086E+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 0.035 0.071 89.504 89.511 qs_mol_dyn_low 1 2.0 0.003 0.003 89.110 89.124 qs_forces 11 3.9 0.003 0.004 88.993 89.000 qs_energies 11 4.9 0.002 0.002 84.808 84.815 scf_env_do_scf 11 5.9 0.000 0.001 74.761 74.767 velocity_verlet 10 3.0 0.002 0.002 57.178 57.196 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.926 45.932 dbcsr_multiply_generic 2055 12.4 0.121 0.125 30.071 30.237 init_scf_loop 11 6.9 0.000 0.000 28.761 28.763 qs_scf_new_mos 99 7.5 0.001 0.001 27.693 27.783 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.692 27.782 prepare_preconditioner 11 7.9 0.000 0.000 26.717 26.734 make_preconditioner 11 8.9 0.000 0.000 26.717 26.734 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.822 26.188 ot_scf_mini 99 9.5 0.002 0.002 25.895 25.975 multiply_cannon 2055 13.4 0.335 0.358 22.713 23.384 multiply_cannon_loop 2055 14.4 0.828 0.851 20.841 21.249 cp_fm_upper_to_full 70 14.2 12.859 18.481 12.859 18.481 ot_mini 99 10.5 0.001 0.001 14.623 14.703 rebuild_ks_matrix 110 8.3 0.001 0.001 14.180 14.284 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.179 14.283 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.869 12.962 dbcsr_complete_redistribute 325 12.2 1.003 1.024 7.471 10.783 multiply_cannon_multrec 8220 15.4 4.057 4.218 9.748 9.855 qs_ot_get_derivative 99 11.5 0.001 0.001 9.762 9.840 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.445 9.752 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.880 9.160 mp_waitall_1 84994 16.7 7.819 8.960 7.819 8.960 mp_alltoall_i22 605 13.7 5.530 8.799 5.530 8.799 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.588 7.624 calculate_rho_elec 110 8.6 0.222 0.222 7.588 7.624 sum_up_and_integrate 110 10.3 0.002 0.002 7.060 7.073 integrate_v_rspace 110 11.3 0.004 0.004 7.032 7.045 make_m2s 4110 13.4 0.043 0.044 5.492 6.036 qs_ot_get_p 110 10.4 0.002 0.002 5.901 5.998 pw_transfer 1331 11.6 0.074 0.075 5.921 5.926 make_images 4110 14.4 0.884 0.935 5.303 5.846 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.804 5.809 init_scf_run 11 5.9 0.000 0.001 5.753 5.754 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.753 5.753 dbcsr_mm_accdrv_process 11614 15.7 3.858 4.133 5.543 5.744 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.944 5.475 apply_single 110 13.6 0.000 0.000 4.944 5.475 cp_fm_cholesky_invert 11 10.9 5.466 5.471 5.466 5.471 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.034 5.382 fft_wrap_pw1pw2_140 451 13.1 1.366 1.369 5.083 5.089 ot_diis_step 99 11.5 0.016 0.018 4.839 4.839 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.205 4.214 density_rs2pw 110 9.6 0.004 0.004 4.020 4.053 grid_integrate_task_list 110 12.3 3.710 3.769 3.710 3.769 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.673 3.674 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.672 3.673 hybrid_alltoall_any 4261 16.3 0.266 0.567 2.896 3.663 make_images_data 4110 15.4 0.046 0.049 2.924 3.608 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.101 3.566 fft3d_ps 1111 14.6 1.890 1.893 3.509 3.517 wfi_extrapolate 11 7.9 0.001 0.001 3.366 3.367 calculate_dm_sparse 110 9.5 0.001 0.001 3.162 3.188 multiply_cannon_sync_h2d 8220 15.4 3.124 3.162 3.124 3.162 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.062 3.062 cp_fm_diag_elpa_base 48 14.0 2.520 2.717 3.060 3.060 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.920 2.922 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.727 2.771 grid_collocate_task_list 110 9.6 2.694 2.719 2.694 2.719 potential_pw2rs 110 12.3 0.021 0.021 2.527 2.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.403 2.437 calculate_first_density_matrix 1 7.0 0.000 0.000 2.267 2.268 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.182 2.226 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.123 2.224 mp_alltoall_d11v 2046 13.8 2.081 2.171 2.081 2.171 cp_fm_cholesky_decompose 22 10.9 1.986 2.011 1.986 2.011 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.911 1.921 qs_create_task_list 11 7.9 0.001 0.001 1.878 1.919 generate_qs_task_list 11 8.9 0.731 0.787 1.877 1.919 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.769 1.819 acc_transpose_blocks 8220 15.4 0.042 0.043 1.747 1.795 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.511000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1232.454545, yerr=57.477843 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.410112E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57505. MP_Allreduce 11129 795. MP_Sync 87 MP_Alltoall 2226 2529087. 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 0.011 0.029 210.153 210.159 qs_mol_dyn_low 1 2.0 0.003 0.003 209.705 209.719 qs_forces 11 3.9 0.005 0.007 209.616 209.622 qs_energies 11 4.9 0.001 0.002 203.994 204.013 scf_env_do_scf 11 5.9 0.001 0.002 187.246 187.255 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 166.426 166.432 dbcsr_multiply_generic 2507 12.6 0.175 0.178 125.806 126.755 qs_scf_new_mos 117 7.6 0.001 0.001 126.368 126.639 qs_scf_loop_do_ot 117 8.6 0.001 0.001 126.367 126.638 velocity_verlet 10 3.0 0.002 0.005 125.238 125.243 ot_scf_mini 117 9.6 0.003 0.003 119.616 119.856 multiply_cannon 2507 13.6 0.236 0.245 101.572 103.566 multiply_cannon_loop 2507 14.6 2.417 2.469 99.323 101.308 ot_mini 117 10.6 0.001 0.001 66.343 66.606 multiply_cannon_multrec 60168 15.6 31.908 33.872 41.694 43.472 qs_ot_get_derivative 117 11.6 0.001 0.001 41.387 41.652 rebuild_ks_matrix 128 8.3 0.001 0.001 33.957 34.285 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.025 33.957 34.285 mp_waitall_1 267128 16.5 28.952 32.272 28.952 32.272 qs_ot_get_p 128 10.4 0.001 0.002 31.034 31.321 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.506 30.836 multiply_cannon_sync_h2d 60168 15.6 26.440 28.244 26.440 28.244 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.429 25.195 apply_single 128 13.6 0.001 0.001 24.428 25.194 ot_diis_step 117 11.6 0.007 0.008 24.678 24.680 qs_ot_p2m_diag 83 11.4 0.079 0.092 24.342 24.423 cp_dbcsr_syevd 83 12.4 0.005 0.005 21.634 21.635 init_scf_loop 11 6.9 0.000 0.000 20.744 20.745 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.774 19.989 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.537 18.567 cp_fm_diag_elpa_base 83 14.4 18.461 18.490 18.532 18.564 multiply_cannon_metrocomm3 60168 15.6 0.123 0.127 16.009 18.119 prepare_preconditioner 11 7.9 0.000 0.000 16.116 16.178 make_preconditioner 11 8.9 0.000 0.000 16.116 16.178 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.347 15.534 make_m2s 5014 13.6 0.104 0.113 14.191 14.553 make_images 5014 14.6 0.403 0.422 14.012 14.388 sum_up_and_integrate 128 10.3 0.002 0.004 14.288 14.307 integrate_v_rspace 128 11.3 0.003 0.004 14.230 14.249 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.465 13.648 calculate_rho_elec 128 8.7 0.045 0.064 13.465 13.647 init_scf_run 11 5.9 0.000 0.001 12.598 12.599 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.597 12.598 mp_sum_l 7950 12.9 8.789 10.244 8.789 10.244 dbcsr_mm_accdrv_process 124484 16.2 4.715 4.852 9.352 9.870 wfi_extrapolate 11 7.9 0.001 0.001 9.258 9.258 cp_fm_cholesky_invert 11 10.9 9.185 9.193 9.185 9.193 calculate_dm_sparse 128 9.5 0.001 0.001 8.562 8.687 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.145 8.310 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.065 8.156 pw_transfer 1547 11.6 0.074 0.086 7.822 8.029 make_images_data 5014 15.6 0.068 0.073 6.980 7.856 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.620 7.823 density_rs2pw 128 9.7 0.006 0.006 7.110 7.790 multiply_cannon_metrocomm1 60168 15.6 0.094 0.099 6.071 7.783 grid_integrate_task_list 128 12.3 7.038 7.413 7.038 7.413 hybrid_alltoall_any 5200 16.5 0.299 2.286 6.104 7.295 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.847 6.858 fft_wrap_pw1pw2_140 523 13.2 0.861 0.906 6.589 6.779 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.853 5.978 fft3d_ps 1291 14.7 2.194 2.841 5.620 5.976 mp_alltoall_d11v 2415 14.1 4.411 5.584 4.411 5.584 grid_collocate_task_list 128 9.7 4.842 5.239 4.842 5.239 potential_pw2rs 128 12.3 0.009 0.010 4.781 4.810 cp_fm_cholesky_decompose 22 10.9 4.730 4.742 4.730 4.742 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.159000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.363636, yerr=6.785985 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 840.671232E+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 6646599. 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 0.057 0.121 192.395 192.397 qs_mol_dyn_low 1 2.0 0.005 0.012 191.883 191.896 qs_forces 11 3.9 0.004 0.005 191.784 191.789 qs_energies 11 4.9 0.009 0.024 184.934 184.957 scf_env_do_scf 11 5.9 0.003 0.013 168.106 168.116 scf_env_do_scf_inner_loop 117 6.6 0.007 0.029 134.857 134.860 velocity_verlet 10 3.0 0.009 0.015 120.523 120.525 dbcsr_multiply_generic 2507 12.6 0.187 0.195 97.914 99.087 qs_scf_new_mos 117 7.6 0.001 0.001 95.636 96.173 qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.636 96.172 ot_scf_mini 117 9.6 0.004 0.005 90.819 91.347 multiply_cannon 2507 13.6 0.503 0.558 77.573 82.491 multiply_cannon_loop 2507 14.6 1.572 1.637 74.105 76.546 ot_mini 117 10.6 0.001 0.003 50.824 51.372 mp_waitall_1 214728 16.6 24.219 39.859 24.219 39.859 multiply_cannon_multrec 30084 15.6 21.023 25.860 31.782 36.958 rebuild_ks_matrix 128 8.3 0.001 0.001 32.649 33.306 qs_ks_build_kohn_sham_matrix 128 9.3 0.026 0.039 32.648 33.306 init_scf_loop 11 6.9 0.001 0.004 33.148 33.151 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.314 29.914 multiply_cannon_metrocomm3 30084 15.6 0.100 0.108 15.593 29.444 qs_ot_get_derivative 117 11.6 0.001 0.002 28.813 29.337 prepare_preconditioner 11 7.9 0.000 0.000 28.736 28.796 make_preconditioner 11 8.9 0.000 0.002 28.736 28.796 make_full_inverse_cholesky 11 9.9 0.000 0.002 27.341 27.883 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.116 23.191 apply_single 128 13.6 0.001 0.001 22.116 23.190 qs_ot_get_p 128 10.4 0.002 0.003 22.035 22.590 ot_diis_step 117 11.6 0.014 0.015 21.829 21.832 multiply_cannon_sync_h2d 30084 15.6 18.027 20.471 18.027 20.471 qs_ot_p2m_diag 83 11.4 0.189 0.217 16.913 16.947 cp_fm_cholesky_invert 11 10.9 16.723 16.736 16.723 16.736 make_m2s 5014 13.6 0.087 0.092 14.334 16.077 make_images 5014 14.6 1.175 1.368 14.119 15.858 cp_dbcsr_syevd 83 12.4 0.006 0.007 15.697 15.698 sum_up_and_integrate 128 10.3 0.003 0.005 14.262 14.295 integrate_v_rspace 128 11.3 0.003 0.004 14.202 14.237 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.816 13.843 calculate_rho_elec 128 8.7 0.088 0.105 13.815 13.842 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.418 12.452 cp_fm_diag_elpa_base 83 14.4 12.153 12.261 12.411 12.441 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.375 11.753 init_scf_run 11 5.9 0.000 0.001 11.702 11.703 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.701 11.703 dbcsr_mm_accdrv_process 62242 16.2 5.498 6.480 10.207 10.891 multiply_cannon_metrocomm4 27577 15.6 0.100 0.114 3.858 10.838 make_images_data 5014 15.6 0.067 0.077 8.419 10.479 mp_irecv_dv 69486 16.3 3.658 10.433 3.658 10.433 hybrid_alltoall_any 5200 16.5 0.349 1.513 7.245 9.956 pw_transfer 1547 11.6 0.085 0.101 8.785 8.845 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.562 8.627 wfi_extrapolate 11 7.9 0.001 0.001 8.479 8.480 density_rs2pw 128 9.7 0.006 0.006 7.380 7.800 fft_wrap_pw1pw2_140 523 13.2 0.933 0.959 7.536 7.609 grid_integrate_task_list 128 12.3 7.181 7.581 7.181 7.581 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.357 7.149 cp_fm_cholesky_decompose 22 10.9 7.037 7.120 7.037 7.120 calculate_dm_sparse 128 9.5 0.001 0.001 6.474 6.648 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.177 6.188 fft3d_ps 1291 14.7 2.828 3.015 6.118 6.171 mp_sum_l 7950 12.9 4.234 6.106 4.234 6.106 grid_collocate_task_list 128 9.7 5.000 5.464 5.000 5.464 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.384 5.448 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.212 5.392 mp_alltoall_d11v 2415 14.1 4.704 5.146 4.704 5.146 mp_allgather_i34 2507 14.6 1.989 5.027 1.989 5.027 potential_pw2rs 128 12.3 0.015 0.017 4.681 4.696 dbcsr_complete_redistribute 395 12.7 0.762 0.870 3.316 4.159 mp_sum_d 4472 12.1 2.668 3.905 2.668 3.905 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.397000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=798.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 938.315776E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58208. MP_Allreduce 11082 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 179.977 179.980 qs_mol_dyn_low 1 2.0 0.003 0.003 179.569 179.571 qs_forces 11 3.9 0.004 0.004 179.472 179.476 qs_energies 11 4.9 0.001 0.002 172.808 172.819 scf_env_do_scf 11 5.9 0.001 0.001 156.928 156.936 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.839 120.841 velocity_verlet 10 3.0 0.002 0.002 115.424 115.428 dbcsr_multiply_generic 2507 12.6 0.183 0.186 83.047 84.230 qs_scf_new_mos 117 7.6 0.001 0.001 82.754 83.161 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.753 83.161 ot_scf_mini 117 9.6 0.003 0.004 78.471 78.906 multiply_cannon 2507 13.6 0.505 0.529 62.683 67.856 multiply_cannon_loop 2507 14.6 1.140 1.209 59.524 62.316 ot_mini 117 10.6 0.001 0.001 43.245 43.663 init_scf_loop 11 6.9 0.000 0.000 35.984 35.985 mp_waitall_1 170520 16.6 25.492 35.037 25.492 35.037 prepare_preconditioner 11 7.9 0.000 0.000 31.909 31.960 make_preconditioner 11 8.9 0.000 0.000 31.909 31.960 rebuild_ks_matrix 128 8.3 0.001 0.001 30.880 31.369 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 30.879 31.368 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.432 30.928 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.792 28.236 multiply_cannon_multrec 20056 15.6 13.113 15.727 22.463 25.204 multiply_cannon_metrocomm3 20056 15.6 0.063 0.068 15.477 24.436 qs_ot_get_derivative 117 11.6 0.001 0.002 23.641 24.070 qs_ot_get_p 128 10.4 0.002 0.002 20.371 20.824 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.619 20.707 apply_single 128 13.6 0.001 0.001 19.619 20.707 ot_diis_step 117 11.6 0.018 0.018 19.494 19.495 make_m2s 5014 13.6 0.078 0.082 15.232 16.625 make_images 5014 14.6 1.160 1.249 14.997 16.382 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.908 15.915 multiply_cannon_sync_h2d 20056 15.6 13.607 14.985 13.607 14.985 cp_fm_cholesky_invert 11 10.9 14.854 14.864 14.854 14.864 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.814 14.815 sum_up_and_integrate 128 10.3 0.002 0.003 14.357 14.380 integrate_v_rspace 128 11.3 0.003 0.004 14.297 14.320 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.059 14.096 calculate_rho_elec 128 8.7 0.130 0.144 14.058 14.096 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.514 11.531 cp_fm_diag_elpa_base 83 14.4 11.074 11.248 11.510 11.527 make_images_data 5014 15.6 0.065 0.075 9.153 11.020 init_scf_run 11 5.9 0.000 0.001 10.737 10.738 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.737 10.737 hybrid_alltoall_any 5200 16.5 0.449 2.042 7.894 10.586 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.396 9.698 pw_transfer 1547 11.6 0.085 0.104 9.184 9.293 multiply_cannon_metrocomm4 17549 15.6 0.065 0.076 3.455 9.120 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.961 9.077 dbcsr_mm_accdrv_process 41502 16.2 5.629 5.924 8.807 8.930 mp_irecv_dv 50230 16.2 3.327 8.865 3.327 8.865 fft_wrap_pw1pw2_140 523 13.2 1.058 1.098 7.851 7.974 grid_integrate_task_list 128 12.3 7.262 7.875 7.262 7.875 density_rs2pw 128 9.7 0.006 0.006 7.309 7.688 cp_fm_upper_to_full 105 14.8 6.029 7.673 6.029 7.673 wfi_extrapolate 11 7.9 0.001 0.001 7.586 7.586 cp_fm_cholesky_decompose 22 10.9 7.483 7.520 7.483 7.520 dbcsr_complete_redistribute 395 12.7 1.163 1.193 4.905 6.762 fft3d_ps 1291 14.7 2.817 3.057 6.278 6.374 calculate_dm_sparse 128 9.5 0.001 0.001 5.878 5.964 grid_collocate_task_list 128 9.7 5.150 5.610 5.150 5.610 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.680 5.536 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.513 5.519 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.786 5.408 mp_alltoall_d11v 2415 14.1 4.697 5.346 4.697 5.346 mp_sum_l 7950 12.9 3.302 4.930 3.302 4.930 mp_allgather_i34 2507 14.6 1.654 4.915 1.654 4.915 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.599 4.741 potential_pw2rs 128 12.3 0.020 0.021 4.676 4.695 transfer_fm_to_dbcsr 11 9.9 0.020 0.025 2.458 4.310 mp_alltoall_i22 716 14.1 2.166 4.121 2.166 4.121 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.959 3.994 qs_energies_init_hamiltonians 11 5.9 0.006 0.009 3.780 3.781 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.587 3.632 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=179.980000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=890.090909, yerr=9.404588 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.143607E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.102 189.539 189.542 qs_mol_dyn_low 1 2.0 0.003 0.003 188.972 189.021 qs_forces 11 3.9 0.004 0.004 188.850 188.859 qs_energies 11 4.9 0.003 0.017 181.677 181.693 scf_env_do_scf 11 5.9 0.001 0.002 164.558 164.569 velocity_verlet 10 3.0 0.002 0.002 125.478 125.483 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.714 117.716 dbcsr_multiply_generic 2507 12.6 0.191 0.197 80.776 81.447 qs_scf_new_mos 117 7.6 0.001 0.001 81.068 81.369 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.068 81.368 ot_scf_mini 117 9.6 0.003 0.004 76.504 76.786 multiply_cannon 2507 13.6 0.551 0.601 55.852 58.844 multiply_cannon_loop 2507 14.6 1.801 1.916 52.093 53.454 init_scf_loop 11 6.9 0.001 0.005 46.718 46.719 ot_mini 117 10.6 0.001 0.001 43.126 43.404 prepare_preconditioner 11 7.9 0.000 0.000 42.582 42.611 make_preconditioner 11 8.9 0.000 0.002 42.582 42.611 make_full_inverse_cholesky 11 9.9 0.012 0.023 36.100 41.206 multiply_cannon_multrec 30084 15.6 13.808 18.863 26.724 31.424 rebuild_ks_matrix 128 8.3 0.001 0.001 29.531 29.754 qs_ks_build_kohn_sham_matrix 128 9.3 0.024 0.081 29.530 29.753 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.593 26.800 mp_waitall_1 147882 16.7 17.194 26.292 17.194 26.292 qs_ot_get_derivative 117 11.6 0.001 0.002 23.470 23.751 make_m2s 5014 13.6 0.093 0.097 20.489 21.540 make_images 5014 14.6 1.957 2.293 20.179 21.228 qs_ot_get_p 128 10.4 0.002 0.002 19.487 19.802 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.075 19.567 apply_single 128 13.6 0.001 0.001 19.075 19.566 ot_diis_step 117 11.6 0.017 0.019 19.522 19.524 cp_fm_upper_to_full 105 14.8 11.662 17.153 11.662 17.153 cp_fm_cholesky_invert 11 10.9 16.207 16.216 16.207 16.216 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.249 15.300 multiply_cannon_metrocomm3 30084 15.6 0.049 0.051 6.171 15.283 sum_up_and_integrate 128 10.3 0.002 0.005 14.135 14.164 integrate_v_rspace 128 11.3 0.003 0.004 14.074 14.106 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.992 14.027 calculate_rho_elec 128 8.7 0.171 0.186 13.991 14.026 cp_dbcsr_syevd 83 12.4 0.006 0.014 13.820 13.821 dbcsr_complete_redistribute 395 12.7 1.504 1.638 9.163 13.010 dbcsr_mm_accdrv_process 62264 16.2 8.463 9.227 12.489 12.937 make_images_data 5014 15.6 0.066 0.074 10.996 12.755 hybrid_alltoall_any 5200 16.5 0.529 2.222 9.774 11.955 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.789 11.638 multiply_cannon_sync_h2d 30084 15.6 10.476 11.460 10.476 11.460 init_scf_run 11 5.9 0.000 0.001 11.049 11.051 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.049 11.050 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.699 10.708 cp_fm_diag_elpa_base 83 14.4 9.710 10.032 10.692 10.701 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.459 10.230 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.856 10.068 mp_alltoall_i22 716 14.1 5.674 9.704 5.674 9.704 pw_transfer 1547 11.6 0.086 0.102 9.358 9.420 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.132 9.201 fft_wrap_pw1pw2_140 523 13.2 1.250 1.297 8.096 8.171 grid_integrate_task_list 128 12.3 7.476 7.968 7.476 7.968 wfi_extrapolate 11 7.9 0.001 0.001 7.787 7.787 cp_fm_cholesky_decompose 22 10.9 7.536 7.654 7.536 7.654 multiply_cannon_metrocomm4 25070 15.6 0.079 0.090 2.742 7.321 density_rs2pw 128 9.7 0.006 0.006 7.016 7.302 mp_irecv_dv 76098 16.2 2.592 7.046 2.592 7.046 calculate_dm_sparse 128 9.5 0.001 0.001 6.312 6.401 fft3d_ps 1291 14.7 2.991 3.036 6.174 6.238 mp_alltoall_d11v 2415 14.1 5.033 5.679 5.033 5.679 grid_collocate_task_list 128 9.7 5.285 5.671 5.285 5.671 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.562 5.628 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.520 4.605 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.421 4.505 qs_energies_init_hamiltonians 11 5.9 0.020 0.023 4.477 4.478 potential_pw2rs 128 12.3 0.023 0.024 4.358 4.368 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.267 4.332 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.542000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1084.636364, yerr=14.717168 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.533207E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58273. MP_Allreduce 11070 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.053 169.541 169.542 qs_mol_dyn_low 1 2.0 0.003 0.003 169.020 169.047 qs_forces 11 3.9 0.004 0.004 168.913 168.916 qs_energies 11 4.9 0.002 0.004 161.448 161.457 scf_env_do_scf 11 5.9 0.001 0.001 143.990 144.005 velocity_verlet 10 3.0 0.019 0.023 110.665 110.669 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 108.425 108.426 dbcsr_multiply_generic 2485 12.5 0.181 0.187 71.436 71.785 qs_scf_new_mos 116 7.6 0.001 0.001 71.353 71.448 qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.353 71.448 ot_scf_mini 116 9.6 0.003 0.004 66.980 67.064 multiply_cannon 2485 13.5 0.556 0.584 52.840 56.379 multiply_cannon_loop 2485 14.5 0.807 0.835 49.914 50.673 ot_mini 116 10.6 0.001 0.001 37.232 37.307 init_scf_loop 11 6.9 0.000 0.000 35.406 35.407 prepare_preconditioner 11 7.9 0.000 0.000 31.504 31.529 make_preconditioner 11 8.9 0.000 0.000 31.504 31.529 mp_waitall_1 124680 16.7 24.520 30.499 24.520 30.499 make_full_inverse_cholesky 11 9.9 0.016 0.027 29.360 29.670 rebuild_ks_matrix 127 8.3 0.001 0.001 29.217 29.318 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 29.216 29.317 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.608 26.699 multiply_cannon_multrec 9940 15.5 10.330 14.305 17.874 20.896 qs_ot_get_derivative 116 11.6 0.002 0.002 20.429 20.509 multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 12.369 19.612 cp_fm_cholesky_invert 11 10.9 17.847 17.852 17.847 17.852 qs_ot_get_p 127 10.4 0.002 0.002 17.134 17.220 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.863 17.027 apply_single 127 13.6 0.001 0.001 16.863 17.027 ot_diis_step 116 11.6 0.019 0.020 16.734 16.734 make_m2s 4970 13.5 0.064 0.069 14.743 15.543 make_images 4970 14.5 2.154 2.580 14.439 15.238 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.284 14.317 calculate_rho_elec 127 8.7 0.252 0.262 14.283 14.316 sum_up_and_integrate 127 10.3 0.002 0.002 14.233 14.281 integrate_v_rspace 127 11.3 0.004 0.004 14.173 14.223 qs_ot_p2m_diag 82 11.4 0.490 0.495 13.370 13.388 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.207 12.208 multiply_cannon_sync_h2d 9940 15.5 10.802 11.254 10.802 11.254 init_scf_run 11 5.9 0.000 0.001 10.605 10.606 scf_env_initial_rho_setup 11 6.9 0.002 0.002 10.605 10.606 pw_transfer 1535 11.6 0.084 0.092 9.946 9.984 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.726 9.769 hybrid_alltoall_any 5155 16.4 0.835 3.754 8.358 9.762 make_images_data 4970 15.5 0.055 0.065 8.496 9.758 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.343 9.354 cp_fm_diag_elpa_base 82 14.4 9.099 9.187 9.338 9.349 fft_wrap_pw1pw2_140 519 13.2 1.663 1.696 8.592 8.638 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.015 8.073 grid_integrate_task_list 127 12.3 7.730 8.063 7.730 8.063 cp_fm_cholesky_decompose 22 10.9 7.910 8.006 7.910 8.006 dbcsr_mm_accdrv_process 20590 16.1 3.288 4.316 7.195 7.906 wfi_extrapolate 11 7.9 0.001 0.001 7.472 7.472 density_rs2pw 127 9.7 0.005 0.005 7.014 7.250 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.379 7.079 fft3d_ps 1281 14.7 3.117 3.221 6.204 6.233 calculate_dm_sparse 127 9.5 0.001 0.001 6.029 6.109 dbcsr_complete_redistribute 393 12.7 2.113 2.203 5.345 5.744 grid_collocate_task_list 127 9.7 5.537 5.688 5.537 5.688 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.246 5.272 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.251 5.254 mp_alltoall_d11v 2401 14.1 4.682 4.977 4.682 4.977 mp_allgather_i34 2485 14.5 1.127 4.589 1.127 4.589 potential_pw2rs 127 12.3 0.026 0.026 4.439 4.443 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.056 4.114 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.574 3.912 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.507 3.841 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.620 3.697 multiply_cannon_metrocomm4 7455 15.5 0.025 0.028 1.721 3.675 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.480 3.618 mp_irecv_dv 28618 15.9 1.683 3.605 1.683 3.605 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.548 3.585 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.508 3.519 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.542000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1450.000000, yerr=16.011360 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.116315E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58586. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.060 296.792 296.801 qs_mol_dyn_low 1 2.0 0.003 0.003 296.204 296.240 qs_forces 11 3.9 0.005 0.005 296.098 296.100 qs_energies 11 4.9 0.002 0.002 287.155 287.161 scf_env_do_scf 11 5.9 0.001 0.001 264.489 264.495 velocity_verlet 10 3.0 0.018 0.019 214.738 214.745 scf_env_do_scf_inner_loop 118 6.6 0.004 0.008 138.413 138.415 init_scf_loop 11 6.9 0.000 0.000 125.803 125.807 prepare_preconditioner 11 7.9 0.000 0.000 120.843 120.860 make_preconditioner 11 8.9 0.000 0.000 120.843 120.860 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.831 118.002 qs_scf_new_mos 118 7.6 0.001 0.001 92.682 92.764 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.682 92.763 ot_scf_mini 118 9.6 0.004 0.004 87.696 87.730 dbcsr_multiply_generic 2535 12.6 0.218 0.229 83.286 83.777 cp_fm_upper_to_full 106 14.8 53.985 77.082 53.985 77.082 multiply_cannon 2535 13.6 0.685 0.731 59.985 61.007 multiply_cannon_loop 2535 14.6 1.057 1.087 55.905 57.171 ot_mini 118 10.6 0.001 0.001 45.171 45.209 dbcsr_complete_redistribute 397 12.7 3.971 4.049 30.017 42.810 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.487 39.255 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.970 36.529 rebuild_ks_matrix 129 8.3 0.001 0.001 35.329 35.375 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 35.328 35.374 mp_alltoall_i22 720 14.1 21.753 34.656 21.753 34.656 cp_fm_cholesky_invert 11 10.9 33.772 33.778 33.772 33.778 mp_waitall_1 104820 16.8 28.703 33.243 28.703 33.243 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.817 32.850 qs_ot_get_p 129 10.4 0.020 0.038 27.284 27.348 qs_ot_get_derivative 118 11.6 0.002 0.002 25.235 25.267 qs_ot_p2m_diag 84 11.4 0.891 0.895 23.027 23.063 cp_dbcsr_syevd 84 12.4 0.006 0.006 21.156 21.159 multiply_cannon_metrocomm3 10140 15.6 0.025 0.026 19.599 20.782 make_m2s 5070 13.6 0.076 0.079 18.574 20.057 ot_diis_step 118 11.6 0.022 0.022 19.903 19.903 make_images 5070 14.6 3.091 3.287 18.087 19.570 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.167 19.276 apply_single 129 13.6 0.001 0.001 19.166 19.276 multiply_cannon_multrec 10140 15.6 10.382 12.239 18.242 18.346 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.849 17.849 cp_fm_diag_elpa_base 84 14.4 13.286 14.999 17.844 17.844 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.681 17.704 calculate_rho_elec 129 8.7 0.482 0.482 17.680 17.704 sum_up_and_integrate 129 10.3 0.002 0.002 16.752 16.839 integrate_v_rspace 129 11.3 0.005 0.005 16.689 16.776 multiply_cannon_sync_h2d 10140 15.6 14.426 14.455 14.426 14.455 pw_transfer 1559 11.6 0.096 0.096 13.555 13.562 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 13.315 13.323 hybrid_alltoall_any 5257 16.5 1.327 3.088 10.472 12.667 make_images_data 5070 15.6 0.065 0.071 10.358 12.582 init_scf_run 11 5.9 0.000 0.001 12.293 12.295 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.292 12.294 fft_wrap_pw1pw2_140 527 13.2 3.245 3.302 11.810 11.819 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.083 10.121 dbcsr_mm_accdrv_process 20958 16.1 4.324 6.119 7.608 9.527 wfi_extrapolate 11 7.9 0.001 0.001 9.148 9.148 cp_fm_cholesky_decompose 22 10.9 9.039 9.058 9.039 9.058 grid_integrate_task_list 129 12.3 8.619 8.812 8.619 8.812 density_rs2pw 129 9.7 0.005 0.005 8.629 8.677 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.204 8.204 fft3d_ps 1301 14.7 4.010 4.028 7.735 7.777 mp_alltoall_d11v 2429 14.1 7.054 7.188 7.054 7.188 calculate_dm_sparse 129 9.5 0.001 0.001 6.879 6.973 grid_collocate_task_list 129 9.7 6.465 6.542 6.465 6.542 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.379 6.417 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.197 6.292 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.801000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2849.545455, yerr=137.786636 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 1.260798E+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 21516551. 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 0.014 0.033 85.858 85.883 qs_energies 1 2.0 0.000 0.000 85.006 85.032 ls_scf 1 3.0 0.000 0.000 84.044 84.072 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.766 72.983 multiply_cannon 111 7.7 0.017 0.020 56.050 57.362 multiply_cannon_loop 111 8.7 0.230 0.245 52.570 53.855 ls_scf_main 1 4.0 0.000 0.000 52.317 52.332 density_matrix_trs4 2 5.0 0.002 0.003 46.744 46.866 ls_scf_init_scf 1 4.0 0.000 0.000 28.674 28.683 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.531 27.586 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 25.199 25.223 mp_waitall_1 11031 10.9 22.612 25.174 22.612 25.174 multiply_cannon_multrec 2664 9.7 8.139 8.816 15.640 17.353 multiply_cannon_sync_h2d 2664 9.7 13.402 15.806 13.402 15.806 make_m2s 222 7.7 0.010 0.012 13.103 13.718 make_images 222 8.7 0.100 0.110 13.080 13.697 multiply_cannon_metrocomm1 2664 9.7 0.011 0.012 9.766 12.293 multiply_cannon_metrocomm3 2664 9.7 0.010 0.012 5.530 8.927 make_images_data 222 9.7 0.005 0.006 7.657 8.148 dbcsr_mm_accdrv_process 4760 10.4 0.596 0.714 7.122 8.140 hybrid_alltoall_any 227 10.6 0.219 1.840 6.642 7.909 dbcsr_mm_accdrv_process_sort 4760 11.4 6.321 7.238 6.321 7.238 calculate_norms 4752 9.8 5.511 6.090 5.511 6.090 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.064 5.171 mp_sum_l 887 5.1 3.074 4.528 3.074 4.528 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.052 3.544 mp_irecv_dv 6231 10.9 2.036 3.532 2.036 3.532 make_images_sizes 222 9.7 0.000 0.000 0.690 3.475 mp_alltoall_i44 222 10.7 0.690 3.475 0.690 3.475 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.312 3.408 arnoldi_extremal 4 6.8 0.000 0.000 3.219 3.243 arnoldi_normal_ev 4 7.8 0.001 0.004 3.219 3.243 build_subspace 16 8.4 0.009 0.012 3.122 3.123 ls_scf_post 1 4.0 0.000 0.000 3.054 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.913 dbcsr_special_finalize 555 9.7 0.006 0.007 2.393 2.870 dbcsr_merge_single_wm 555 10.7 0.468 0.601 2.384 2.861 make_images_pack 222 9.7 2.213 2.633 2.215 2.635 dbcsr_sort_data 658 11.4 2.172 2.589 2.172 2.589 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.312 2.559 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.458 2.065 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.315 2.380 buffer_matrices_ensure_size 222 8.7 1.767 2.103 1.767 2.103 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.808 1.809 rebuild_ks_matrix 3 7.3 0.000 0.000 1.799 1.800 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.798 1.800 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.883000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 2.172830E+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 0.060 0.109 90.533 90.550 qs_energies 1 2.0 0.000 0.000 89.349 89.368 ls_scf 1 3.0 0.000 0.001 87.994 88.013 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.845 74.196 multiply_cannon 111 7.7 0.028 0.040 52.618 56.540 ls_scf_main 1 4.0 0.005 0.054 54.378 54.381 multiply_cannon_loop 111 8.7 0.137 0.148 49.899 53.551 density_matrix_trs4 2 5.0 0.002 0.003 48.668 48.868 mp_waitall_1 9105 10.9 20.520 29.963 20.520 29.963 ls_scf_init_scf 1 4.0 0.000 0.001 29.893 29.894 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.514 28.632 multiply_cannon_multrec 1332 9.7 13.322 17.180 22.703 27.725 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.145 26.155 multiply_cannon_metrocomm3 1332 9.7 0.007 0.009 11.339 20.997 make_m2s 222 7.7 0.007 0.007 15.007 15.564 make_images 222 8.7 1.377 1.706 14.977 15.535 dbcsr_mm_accdrv_process 4041 10.4 0.338 0.538 8.976 10.591 dbcsr_mm_accdrv_process_sort 4041 11.4 8.494 10.053 8.494 10.053 make_images_data 222 9.7 0.004 0.005 8.668 9.510 hybrid_alltoall_any 227 10.6 0.545 2.569 8.093 9.413 mp_sum_l 887 5.1 4.878 8.214 4.878 8.214 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.196 7.721 mp_irecv_dv 3311 11.0 3.176 7.666 3.176 7.666 calculate_norms 2376 9.8 6.089 6.801 6.089 6.801 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.538 6.418 multiply_cannon_sync_h2d 1332 9.7 4.916 6.275 4.916 6.275 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.928 5.138 arnoldi_extremal 4 6.8 0.000 0.000 4.689 4.704 arnoldi_normal_ev 4 7.8 0.001 0.005 4.689 4.704 build_subspace 16 8.4 0.014 0.021 4.442 4.445 ls_scf_post 1 4.0 0.003 0.027 3.724 3.743 ls_scf_store_result 1 5.0 0.000 0.000 3.434 3.538 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.181 3.426 dbcsr_matrix_vector_mult_local 304 10.0 2.779 3.274 2.781 3.276 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.162 2.993 mp_allgather_i34 111 8.7 0.708 2.865 0.708 2.865 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.626 2.746 dbcsr_data_new 4174 10.1 2.111 2.402 2.111 2.402 make_images_pack 222 9.7 1.819 2.134 1.822 2.136 dbcsr_sort_data 436 11.2 1.848 2.112 1.848 2.112 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.971 1.973 rebuild_ks_matrix 3 7.3 0.000 0.000 1.958 1.960 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.958 1.960 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.550000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 2.831229E+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 0.027 0.043 91.956 91.958 qs_energies 1 2.0 0.000 0.000 91.160 91.164 ls_scf 1 3.0 0.000 0.000 89.712 89.715 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.346 74.625 multiply_cannon 111 7.7 0.030 0.045 51.555 56.308 ls_scf_main 1 4.0 0.000 0.000 55.949 55.956 multiply_cannon_loop 111 8.7 0.117 0.132 48.810 52.657 density_matrix_trs4 2 5.0 0.002 0.003 50.069 50.221 mp_waitall_1 7281 11.0 22.783 32.432 22.783 32.432 ls_scf_init_scf 1 4.0 0.000 0.000 30.104 30.107 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.911 28.993 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.524 26.532 multiply_cannon_multrec 888 9.7 12.750 15.199 21.444 24.215 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.389 22.200 make_m2s 222 7.7 0.006 0.007 16.384 17.075 make_images 222 8.7 1.589 1.853 16.346 17.038 make_images_data 222 9.7 0.004 0.005 9.470 10.590 hybrid_alltoall_any 227 10.6 0.641 2.957 9.003 10.212 dbcsr_mm_accdrv_process 3754 10.4 0.311 0.490 8.212 9.453 dbcsr_mm_accdrv_process_sort 3754 11.4 7.777 8.963 7.777 8.963 mp_sum_l 887 5.1 4.690 7.892 4.690 7.892 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.485 7.423 multiply_cannon_sync_h2d 888 9.7 6.018 7.371 6.018 7.371 mp_irecv_dv 2335 11.1 2.468 7.358 2.468 7.358 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.569 6.750 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.517 6.022 arnoldi_extremal 4 6.8 0.000 0.000 5.137 5.151 arnoldi_normal_ev 4 7.8 0.001 0.005 5.137 5.151 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.727 4.949 calculate_norms 1584 9.8 4.363 4.847 4.363 4.847 build_subspace 16 8.4 0.014 0.020 4.832 4.839 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.478 3.809 mp_allgather_i34 111 8.7 0.853 3.750 0.853 3.750 ls_scf_post 1 4.0 0.000 0.000 3.659 3.663 dbcsr_matrix_vector_mult_local 304 10.0 3.055 3.627 3.057 3.629 ls_scf_store_result 1 5.0 0.000 0.000 3.435 3.487 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.846 2.941 dbcsr_data_new 4116 9.9 2.113 2.443 2.113 2.443 dbcsr_sort_data 325 11.1 1.901 2.168 1.901 2.168 make_images_sizes 222 9.7 0.000 0.000 1.059 2.117 mp_alltoall_i44 222 10.7 1.059 2.116 1.059 2.116 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.886 1.888 make_images_pack 222 9.7 1.623 1.876 1.626 1.879 rebuild_ks_matrix 3 7.3 0.000 0.000 1.867 1.869 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.867 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.958000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2198.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 3.384963E+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 0.029 0.044 97.018 97.019 qs_energies 1 2.0 0.000 0.000 96.192 96.198 ls_scf 1 3.0 0.000 0.000 94.527 94.533 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.170 78.427 ls_scf_main 1 4.0 0.000 0.000 58.614 58.615 multiply_cannon 111 7.7 0.043 0.109 51.461 55.963 density_matrix_trs4 2 5.0 0.002 0.003 52.463 52.612 multiply_cannon_loop 111 8.7 0.152 0.168 46.334 48.682 ls_scf_init_scf 1 4.0 0.000 0.000 32.691 32.694 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.455 31.540 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.988 29.003 mp_waitall_1 6369 11.0 22.273 28.683 22.273 28.683 multiply_cannon_multrec 1332 9.7 14.216 17.545 22.233 25.085 make_m2s 222 7.7 0.008 0.009 21.066 22.460 make_images 222 8.7 3.147 3.606 21.014 22.412 multiply_cannon_metrocomm3 1332 9.7 0.004 0.004 8.918 16.544 make_images_data 222 9.7 0.004 0.005 11.760 13.422 hybrid_alltoall_any 227 10.6 0.798 3.782 11.091 12.788 dbcsr_mm_accdrv_process 3641 10.4 0.311 0.482 7.654 9.218 dbcsr_mm_accdrv_process_sort 3641 11.4 7.213 8.722 7.213 8.722 mp_sum_l 887 5.1 4.060 7.661 4.060 7.661 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.144 6.138 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.087 6.068 mp_irecv_dv 3229 10.9 2.062 6.006 2.062 6.006 multiply_cannon_sync_h2d 1332 9.7 5.384 5.937 5.384 5.937 arnoldi_extremal 4 6.8 0.000 0.000 5.303 5.318 arnoldi_normal_ev 4 7.8 0.001 0.005 5.303 5.317 build_subspace 16 8.4 0.014 0.021 4.967 4.975 mp_allgather_i34 111 8.7 2.239 4.782 2.239 4.782 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.553 4.721 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.427 4.659 calculate_norms 2376 9.8 4.191 4.528 4.191 4.528 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.650 3.978 dbcsr_matrix_vector_mult_local 304 10.0 3.236 3.761 3.238 3.764 dbcsr_sort_data 658 11.4 3.074 3.452 3.074 3.452 ls_scf_post 1 4.0 0.000 0.000 3.222 3.228 dbcsr_special_finalize 555 9.7 0.006 0.007 2.825 3.205 dbcsr_merge_single_wm 555 10.7 0.539 0.661 2.816 3.197 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.019 3.071 ls_scf_store_result 1 5.0 0.000 0.000 2.961 3.025 dbcsr_data_release 10477 10.7 1.587 2.428 1.587 2.428 dbcsr_finalize 304 7.8 0.049 0.061 1.803 1.991 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.019000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 4.757144E+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 0.056 0.065 91.993 91.995 qs_energies 1 2.0 0.000 0.000 91.079 91.086 ls_scf 1 3.0 0.000 0.000 89.115 89.122 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.581 70.779 ls_scf_main 1 4.0 0.000 0.000 56.409 56.409 multiply_cannon 111 7.7 0.089 0.176 52.237 55.933 multiply_cannon_loop 111 8.7 0.088 0.095 49.686 51.070 density_matrix_trs4 2 5.0 0.002 0.003 49.380 49.468 ls_scf_init_scf 1 4.0 0.000 0.000 29.330 29.331 mp_waitall_1 5436 11.0 24.111 28.651 24.111 28.651 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.081 28.109 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.960 25.970 multiply_cannon_multrec 444 9.7 13.752 16.356 20.918 23.071 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.743 15.299 make_m2s 222 7.7 0.005 0.005 13.655 14.578 make_images 222 8.7 2.043 2.480 13.587 14.509 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.827 13.579 hybrid_alltoall_any 227 10.6 0.803 3.854 8.154 9.822 make_images_data 222 9.7 0.003 0.004 8.360 9.627 multiply_cannon_sync_h2d 444 9.7 6.731 8.164 6.731 8.164 dbcsr_mm_accdrv_process 3003 10.4 0.352 0.400 6.852 7.988 dbcsr_mm_accdrv_process_sort 3003 11.4 6.489 7.589 6.489 7.589 arnoldi_extremal 4 6.8 0.000 0.000 5.870 5.881 arnoldi_normal_ev 4 7.8 0.002 0.005 5.870 5.881 build_subspace 16 8.4 0.015 0.020 5.481 5.492 mp_sum_l 887 5.1 2.688 4.739 2.688 4.739 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.436 4.605 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.209 4.404 dbcsr_matrix_vector_mult_local 304 10.0 3.729 4.168 3.732 4.171 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.522 4.034 mp_irecv_dv 1241 11.2 1.510 4.014 1.510 4.014 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.898 3.877 calculate_norms 792 9.8 3.611 3.750 3.611 3.750 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.565 3.638 mp_allgather_i34 111 8.7 1.125 3.629 1.125 3.629 ls_scf_post 1 4.0 0.000 0.000 3.377 3.383 make_images_sizes 222 9.7 0.000 0.000 0.889 3.350 mp_alltoall_i44 222 10.7 0.889 3.350 0.889 3.350 ls_scf_store_result 1 5.0 0.000 0.000 3.166 3.198 dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.315 dbcsr_data_new 4608 9.7 1.782 2.297 1.782 2.297 dbcsr_merge_all 275 8.9 0.481 0.529 2.054 2.150 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.040 2.041 rebuild_ks_matrix 3 7.3 0.000 0.000 2.008 2.009 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.008 2.009 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.947 1.947 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.995000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3782.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_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 8.794059E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.073 0.103 109.191 109.193 qs_energies 1 2.0 0.000 0.000 107.816 107.823 ls_scf 1 3.0 0.000 0.000 104.820 104.826 dbcsr_multiply_generic 111 6.7 0.023 0.026 78.242 78.395 ls_scf_main 1 4.0 0.000 0.000 64.176 64.177 density_matrix_trs4 2 5.0 0.002 0.003 55.086 55.158 multiply_cannon 111 7.7 0.174 0.271 49.092 51.177 multiply_cannon_loop 111 8.7 0.099 0.100 46.076 49.254 ls_scf_init_scf 1 4.0 0.000 0.000 36.828 36.829 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.279 35.290 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 32.582 32.591 mp_waitall_1 4527 11.1 22.108 25.866 22.108 25.866 make_m2s 222 7.7 0.005 0.005 22.741 23.843 make_images 222 8.7 3.579 3.868 22.631 23.732 multiply_cannon_multrec 444 9.7 17.839 18.612 22.530 23.229 hybrid_alltoall_any 227 10.6 1.657 3.633 12.818 15.816 make_images_data 222 9.7 0.004 0.004 13.088 15.252 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 10.430 10.937 multiply_cannon_sync_h2d 444 9.7 8.791 8.825 8.791 8.825 arnoldi_extremal 4 6.8 0.000 0.000 7.500 7.512 arnoldi_normal_ev 4 7.8 0.003 0.009 7.500 7.512 build_subspace 16 8.4 0.026 0.036 6.949 6.964 dbcsr_matrix_vector_mult 304 9.0 0.017 0.035 5.566 5.705 dbcsr_matrix_vector_mult_local 304 10.0 5.114 5.410 5.116 5.413 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.194 5.289 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.886 5.144 mp_sum_l 887 5.1 4.002 5.051 4.002 5.051 dbcsr_mm_accdrv_process 1814 10.4 0.291 0.353 4.514 4.644 dbcsr_mm_accdrv_process_sort 1814 11.4 4.177 4.312 4.177 4.312 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.411 4.077 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.821 3.828 ls_scf_post 1 4.0 0.000 0.000 3.816 3.823 make_images_sizes 222 9.7 0.000 0.000 1.498 3.721 mp_alltoall_i44 222 10.7 1.498 3.721 1.498 3.721 mp_allgather_i34 111 8.7 1.124 3.657 1.124 3.657 ls_scf_store_result 1 5.0 0.000 0.000 3.531 3.571 acc_transpose_blocks 444 9.7 0.003 0.003 0.606 3.347 calculate_norms 792 9.8 3.229 3.265 3.229 3.265 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 0.522 3.264 jit_kernel_transpose 1 13.0 0.516 3.259 0.516 3.259 dbcsr_finalize 304 7.8 0.082 0.090 3.077 3.171 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.966 2.966 dbcsr_merge_all 275 8.9 0.885 0.923 2.862 2.949 dbcsr_complete_redistribute 5 7.6 1.428 1.470 2.734 2.854 matrix_ls_to_qs 2 6.0 0.000 0.000 2.406 2.527 dbcsr_sort_data 325 11.1 2.442 2.498 2.442 2.498 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.469 2.470 rebuild_ks_matrix 3 7.3 0.000 0.000 2.403 2.404 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.403 2.404 dbcsr_new_transposed 4 7.5 0.242 0.253 2.346 2.359 dbcsr_data_new 6591 9.6 1.811 2.310 1.811 2.310 dbcsr_frobenius_norm 74 6.6 2.056 2.132 2.184 2.220 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.208 dbcsr_add_anytype 103 7.2 0.859 0.890 2.126 2.208 dbcsr_data_release 12724 10.6 1.985 2.191 1.985 2.191 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.193000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6996.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/fdb0e7a97118f01e42b96d3a441284ab6d74f5d5_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.944576E+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 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 0.237 0.336 267.586 267.696 qs_mol_dyn_low 1 2.0 0.004 0.043 265.925 266.040 qs_forces 5 3.8 0.010 0.091 265.684 265.792 qs_energies 5 4.8 0.005 0.066 262.067 262.185 scf_env_do_scf 5 5.8 0.000 0.002 246.971 247.072 scf_env_do_scf_inner_loop 105 6.6 0.004 0.040 215.915 216.000 qs_scf_new_mos 105 7.6 0.000 0.001 169.250 169.413 qs_scf_loop_do_ot 105 8.6 0.001 0.001 169.250 169.413 ot_scf_mini 105 9.6 0.003 0.004 159.201 159.396 dbcsr_multiply_generic 1445 12.2 0.127 0.135 136.028 136.695 multiply_cannon 1445 13.2 0.275 0.289 115.297 117.604 velocity_verlet 4 3.0 0.005 0.023 115.268 115.315 multiply_cannon_loop 1445 14.2 2.846 3.013 113.084 114.507 qs_ot_get_p 112 10.4 0.001 0.002 66.586 66.825 ot_mini 105 10.6 0.001 0.008 62.097 62.217 qs_ot_p2m_diag 40 11.0 0.022 0.047 54.797 54.904 cp_dbcsr_syevd 40 12.0 0.002 0.002 51.314 51.335 cp_fm_syevd 40 13.0 0.000 0.001 45.610 45.744 multiply_cannon_multrec 69360 15.2 29.741 34.866 39.868 45.559 mp_waitall_1 488190 16.1 37.805 44.379 37.805 44.379 qs_ot_get_derivative 55 11.6 0.001 0.014 40.238 40.378 cp_fm_redistribute_end 40 14.0 20.219 40.360 20.226 40.367 cp_fm_syevd_base 40 14.0 20.123 40.262 20.123 40.262 multiply_cannon_metrocomm3 69360 15.2 0.205 0.216 26.291 33.622 multiply_cannon_sync_h2d 69360 15.2 28.854 32.690 28.854 32.690 rebuild_ks_matrix 110 8.4 0.000 0.000 32.388 32.556 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.046 32.388 32.556 init_scf_loop 7 6.6 0.001 0.028 31.010 31.027 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.561 29.715 prepare_preconditioner 7 7.6 0.000 0.001 25.413 25.440 make_preconditioner 7 8.6 0.000 0.003 25.413 25.440 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.059 23.326 apply_single 62 13.6 0.000 0.000 23.059 23.325 qs_rho_update_rho_low 110 7.6 0.001 0.018 21.356 21.682 calculate_rho_elec 110 8.6 0.030 0.040 21.355 21.681 ot_new_cg_direction 55 11.6 0.001 0.003 21.074 21.083 make_full_inverse_cholesky 7 9.6 0.000 0.002 17.331 17.406 density_rs2pw 110 9.6 0.005 0.006 15.242 15.733 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.122 15.339 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.632 14.734 mp_sum_l 4764 12.2 12.632 13.332 12.632 13.332 pw_transfer 1645 12.4 0.081 0.103 12.735 12.994 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.595 12.855 transfer_rs2pw 445 10.6 0.007 0.008 11.569 12.123 init_scf_run 5 5.8 0.000 0.001 12.087 12.093 scf_env_initial_rho_setup 5 6.8 0.002 0.015 12.086 12.092 calculate_dm_sparse 110 9.5 0.000 0.001 11.747 11.939 cp_fm_cholesky_invert 7 10.6 11.823 11.836 11.823 11.836 sum_up_and_integrate 60 10.3 0.005 0.052 11.292 11.322 integrate_v_rspace 60 11.3 0.002 0.023 11.271 11.306 fft_wrap_pw1pw2_240 915 15.0 0.857 0.947 10.943 11.197 qs_vxc_create 110 10.4 0.003 0.054 10.949 11.010 dbcsr_mm_accdrv_process 154766 15.8 6.206 6.391 9.995 10.874 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.735 10.801 check_diag 80 13.5 8.686 8.936 10.296 10.437 fft3d_pb 915 16.0 2.411 2.733 9.070 9.494 make_m2s 2890 13.2 0.078 0.087 7.644 8.202 make_images 2890 14.2 0.242 0.263 7.538 8.096 multiply_cannon_metrocomm1 69360 15.2 0.095 0.101 4.770 7.919 xc_rho_set_and_dset_create 110 12.4 0.077 0.114 7.492 7.858 make_full_single_inverse 7 9.6 0.004 0.034 7.730 7.757 acc_transpose_blocks 69360 15.2 0.360 0.379 7.342 7.684 xc_vxc_pw_create 60 11.3 0.040 0.079 7.422 7.484 potential_pw2rs 60 12.3 0.002 0.003 7.167 7.220 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.004 7.127 7.144 calculate_first_density_matrix 1 7.0 0.001 0.006 6.783 6.797 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.645 6.699 xc_pw_derive 510 13.4 0.006 0.007 6.602 6.683 mp_alltoall_z22v 2340 17.7 6.059 6.577 6.059 6.577 transfer_rs2pw_30 110 11.6 1.261 1.328 5.654 5.971 transfer_pw2rs 245 13.2 0.003 0.004 5.870 5.913 mp_sendrecv_dv 168740 12.6 5.636 5.827 5.636 5.827 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=267.696000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: fdb0e7a97118f01e42b96d3a441284ab6d74f5d5 Summary: empty Status: OK