=== 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: 6a8d3cbcaf5964e310aac54075de259cf02d3600 ################# 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 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (31.05.2023) # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/01 job id: 47114489 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/02 job id: 47114490 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/03 job id: 47114491 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/04 job id: 47114492 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/05 job id: 47114493 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/06 job id: 47114495 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/07 job id: 47114496 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/08 job id: 47114497 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/09 job id: 47114498 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/10 job id: 47114499 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/11 job id: 47114501 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/12 job id: 47114502 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/13 job id: 47114503 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/14 job id: 47114504 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/15 job id: 47114505 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/16 job id: 47114506 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/17 job id: 47114507 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/18 job id: 47114508 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/19 job id: 47114509 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/20 job id: 47114510 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/21 job id: 47114511 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/22 job id: 47114512 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/23 job id: 47114513 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/24 job id: 47114514 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/25 job id: 47114515 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/26 job id: 47114516 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/27 job id: 47114519 --- 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/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.036 134.163 134.163 farming_run 1 2.0 133.581 133.607 134.134 134.138 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.464869E+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 1103589. 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 0.028 115.074 115.075 qs_energies 1 2.0 0.000 0.000 114.862 114.863 mp2_main 1 3.0 0.000 0.000 112.783 112.785 mp2_gpw_main 1 4.0 0.019 0.025 111.764 111.766 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.841 93.242 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.940 55.340 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.172 41.389 46.602 get_2c_integrals 1 6.0 0.008 0.009 37.167 37.728 integrate_v_rspace 273 8.0 0.434 0.448 24.765 29.728 pw_transfer 6555 10.6 0.369 0.381 27.492 27.926 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.158 26.620 grid_integrate_task_list 273 9.0 20.570 26.010 20.570 26.010 fft_wrap_pw1pw2_100 2178 12.4 1.206 1.457 23.687 24.158 compute_2c_integrals 1 7.0 0.002 0.003 19.653 19.654 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.928 19.366 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.434 18.925 19.365 rpa_ri_compute_en 1 5.0 0.019 0.021 18.813 19.012 cp_fm_cholesky_decompose 12 8.2 17.438 17.977 17.438 17.977 cholesky_decomp 1 7.0 0.000 0.000 16.352 16.893 fft3d_s 5443 13.4 16.206 16.643 16.229 16.665 ao_to_mo_and_store_B_mult_1 272 7.0 10.718 15.303 10.718 15.303 calculate_wavefunction 272 8.0 5.399 5.547 12.547 13.128 rpa_num_int 1 6.0 0.000 0.000 10.616 10.616 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.587 10.610 calc_mat_Q 8 8.0 0.000 0.000 9.460 9.565 contract_S_to_Q 8 9.0 0.000 0.000 8.880 8.986 calc_potential_gpw 544 9.5 0.005 0.006 8.239 8.629 parallel_gemm_fm 14 9.1 0.000 0.000 8.484 8.589 parallel_gemm_fm_cosma 14 10.1 8.484 8.589 8.484 8.589 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.238 8.532 potential_pw2rs 545 10.0 0.107 0.108 7.734 8.361 collocate_single_gaussian 272 10.0 0.039 0.042 7.499 7.749 create_integ_mat 1 6.0 0.022 0.027 7.703 7.703 array2fm 1 7.0 0.000 0.000 6.653 7.078 pw_scatter_s 2720 13.7 4.427 4.636 4.427 4.636 pw_gather_s 2722 13.2 3.917 4.270 3.917 4.270 array2fm_buffer_send 1 8.0 2.934 3.097 2.934 3.097 pw_poisson_solve 545 10.5 1.105 1.144 2.149 2.358 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.765559, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2797.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.044 401.081 401.082 farming_run 1 2.0 400.200 400.203 401.037 401.039 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.226920E+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 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 15662440. 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 0.013 0.035 210.540 210.540 qs_energies 1 2.0 0.000 0.000 210.236 210.255 scf_env_do_scf 1 3.0 0.000 0.000 106.947 106.947 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.726 105.734 rebuild_ks_matrix 4 6.0 0.000 0.000 105.725 105.733 qs_ks_build_kohn_sham_matrix 4 7.0 0.059 0.068 105.725 105.733 hfx_ks_matrix 4 8.0 0.001 0.001 105.235 105.239 integrate_four_center 4 9.0 0.143 0.459 105.234 105.239 mp2_main 1 3.0 0.000 0.000 102.936 102.955 mp2_gpw_main 1 4.0 0.032 0.044 101.969 101.993 integrate_four_center_main 4 10.0 0.122 0.525 96.707 98.885 integrate_four_center_bin 268 11.0 96.585 98.793 96.585 98.793 init_scf_loop 1 4.0 0.000 0.000 92.526 92.526 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.553 75.569 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.090 55.107 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.159 41.667 46.808 integrate_v_rspace 95 8.0 0.397 0.572 28.135 33.281 pw_transfer 2240 10.6 0.144 0.166 30.044 30.442 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 29.039 29.502 ao_to_mo_and_store_B_mult_1 91 7.0 10.734 29.236 10.734 29.236 mp2_ri_gpw_compute_en 1 5.0 0.074 0.093 27.241 28.911 grid_integrate_task_list 95 9.0 23.328 28.652 23.328 28.652 fft_wrap_pw1pw2_100 730 12.4 1.313 1.457 26.701 27.203 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.852 1.903 25.560 25.569 get_2c_integrals 1 6.0 0.000 0.000 20.379 20.398 compute_2c_integrals 1 7.0 0.002 0.003 19.364 19.367 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.967 19.172 mp2_eri_2c_integrate_gpw 1 9.0 1.727 1.876 18.966 19.171 fft3d_s 1823 13.4 18.442 18.846 18.455 18.859 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.419 14.419 calculate_wavefunction 91 8.0 2.008 2.042 9.742 9.935 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.577 8.776 9.364 potential_pw2rs 186 10.0 0.034 0.036 8.759 9.274 mp2_ri_gpw_compute_en_comm 22 7.0 0.497 0.515 8.538 9.059 local_gemm 172 8.0 8.221 8.792 8.221 8.792 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.316 8.635 calc_potential_gpw 182 9.5 0.002 0.002 7.955 8.195 collocate_single_gaussian 91 10.0 0.017 0.027 7.931 8.148 mp_sync 37 10.5 3.085 7.245 3.085 7.245 mp_sendrecv_dm3 2068 8.0 6.569 7.091 6.569 7.091 mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.425 6.350 6.425 pw_gather_s 912 13.2 4.903 5.405 4.903 5.405 pw_scatter_s 910 13.7 3.944 4.364 3.944 4.364 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.982421, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.083712E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 19373. 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 0.034 0.066 52.670 52.671 qs_mol_dyn_low 1 2.0 0.003 0.003 52.392 52.400 qs_forces 11 3.9 0.002 0.002 52.330 52.331 qs_energies 11 4.9 0.001 0.003 50.821 50.832 scf_env_do_scf 11 5.9 0.000 0.002 44.189 44.189 scf_env_do_scf_inner_loop 108 6.5 0.002 0.010 42.066 42.067 dbcsr_multiply_generic 2286 12.5 0.092 0.097 32.107 32.430 qs_scf_new_mos 108 7.5 0.000 0.001 31.563 31.825 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.562 31.824 ot_scf_mini 108 9.5 0.002 0.002 29.975 30.148 multiply_cannon 2286 13.5 0.201 0.217 25.695 26.975 multiply_cannon_loop 2286 14.5 1.458 1.573 24.973 26.277 velocity_verlet 10 3.0 0.001 0.002 25.163 25.163 ot_mini 108 10.5 0.001 0.001 17.784 18.031 qs_ot_get_derivative 108 11.5 0.001 0.001 14.914 15.094 mp_waitall_1 245248 16.5 7.603 13.759 7.603 13.759 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.429 12.101 multiply_cannon_multrec 54864 15.5 4.338 6.717 8.137 11.595 rebuild_ks_matrix 119 8.3 0.000 0.000 7.999 8.130 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.999 8.129 qs_ot_get_p 119 10.4 0.001 0.001 7.744 8.003 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.036 7.147 multiply_cannon_sync_h2d 54864 15.5 6.024 6.774 6.024 6.774 mp_sum_l 7287 12.8 4.274 5.769 4.274 5.769 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.054 5.508 init_scf_run 11 5.9 0.000 0.001 5.281 5.281 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.281 5.281 dbcsr_mm_accdrv_process 76910 16.1 1.117 1.846 3.719 5.177 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.138 5.174 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.809 4.918 sum_up_and_integrate 119 10.3 0.012 0.014 4.602 4.609 integrate_v_rspace 119 11.3 0.002 0.002 4.590 4.598 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.354 4.447 calculate_rho_elec 119 8.7 0.012 0.017 4.354 4.447 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.425 4.425 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.219 4.220 cp_fm_redistribute_end 50 14.0 2.153 4.192 2.158 4.195 cp_fm_diag_elpa_base 50 14.0 2.031 4.085 2.035 4.093 calculate_dm_sparse 119 9.5 0.000 0.001 3.184 3.305 jit_kernel_multiply 13 15.8 2.542 3.273 2.542 3.273 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.911 3.107 apply_single 119 13.6 0.000 0.000 2.911 3.106 calculate_first_density_matrix 1 7.0 0.000 0.000 3.069 3.071 rs_pw_transfer 974 11.9 0.012 0.013 2.815 2.962 ot_diis_step 108 11.5 0.006 0.006 2.642 2.643 density_rs2pw 119 9.7 0.004 0.004 2.324 2.504 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.399 2.401 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.245 2.299 multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.447 2.281 acc_transpose_blocks 54864 15.5 0.221 0.247 1.732 2.239 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.139 2.183 wfi_extrapolate 11 7.9 0.001 0.001 2.142 2.142 grid_integrate_task_list 119 12.3 2.009 2.104 2.009 2.104 init_scf_loop 11 6.9 0.000 0.000 2.102 2.103 pw_transfer 1439 11.6 0.052 0.058 1.874 1.945 potential_pw2rs 119 12.3 0.004 0.004 1.925 1.943 make_m2s 4572 13.5 0.053 0.055 1.827 1.887 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.798 1.872 make_images 4572 14.5 0.132 0.138 1.745 1.805 mp_sum_d 4135 12.0 1.164 1.786 1.164 1.786 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.760 1.781 mp_alltoall_d11v 2130 13.8 1.325 1.526 1.325 1.526 fft3d_ps 1201 14.6 0.378 0.488 1.441 1.510 fft_wrap_pw1pw2_140 487 13.2 0.185 0.201 1.381 1.452 mp_waitany 12084 13.8 1.285 1.422 1.285 1.422 grid_collocate_task_list 119 9.7 1.346 1.407 1.346 1.407 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.671000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 486.420480E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1030466. 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 0.091 0.116 51.376 51.378 qs_mol_dyn_low 1 2.0 0.003 0.003 50.816 50.824 qs_forces 11 3.9 0.009 0.055 50.455 50.457 qs_energies 11 4.9 0.008 0.032 48.455 48.466 scf_env_do_scf 11 5.9 0.001 0.002 42.161 42.162 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 38.361 38.362 qs_scf_new_mos 108 7.5 0.001 0.001 25.226 25.489 qs_scf_loop_do_ot 108 8.5 0.001 0.001 25.225 25.489 dbcsr_multiply_generic 2286 12.5 0.101 0.105 24.815 25.302 velocity_verlet 10 3.0 0.002 0.009 24.733 24.740 ot_scf_mini 108 9.5 0.002 0.003 24.168 24.334 multiply_cannon 2286 13.5 0.219 0.275 17.634 19.430 multiply_cannon_loop 2286 14.5 0.905 0.970 16.013 17.806 ot_mini 108 10.5 0.001 0.001 14.356 14.593 mp_waitall_1 200699 16.5 8.315 13.296 8.315 13.296 qs_ot_get_derivative 108 11.5 0.001 0.001 11.632 11.803 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.691 10.451 rebuild_ks_matrix 119 8.3 0.000 0.000 9.538 9.688 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 9.538 9.688 multiply_cannon_multrec 27432 15.5 1.970 4.200 5.969 8.697 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.458 8.593 qs_ot_get_p 119 10.4 0.001 0.001 6.474 6.700 sum_up_and_integrate 119 10.3 0.024 0.027 6.259 6.265 integrate_v_rspace 119 11.3 0.002 0.003 6.235 6.243 rs_pw_transfer 974 11.9 0.010 0.012 5.552 6.092 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.983 6.030 calculate_rho_elec 119 8.7 0.021 0.024 5.982 6.030 dbcsr_mm_accdrv_process 47894 16.0 2.996 5.305 3.927 5.826 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.336 5.181 mp_sum_l 7287 12.8 2.644 4.762 2.644 4.762 init_scf_run 11 5.9 0.000 0.001 4.703 4.703 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.703 4.703 density_rs2pw 119 9.7 0.004 0.004 4.150 4.616 make_m2s 4572 13.5 0.052 0.054 4.098 4.440 qs_ot_p2m_diag 50 11.0 0.009 0.013 4.409 4.433 make_images 4572 14.5 0.200 0.237 4.007 4.348 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.198 4.306 apply_single 119 13.6 0.000 0.000 3.198 4.306 potential_pw2rs 119 12.3 0.006 0.006 3.850 3.912 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.869 3.871 init_scf_loop 11 6.9 0.001 0.003 3.750 3.752 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.253 3.255 cp_fm_redistribute_end 50 14.0 1.644 3.181 1.666 3.190 pw_transfer 1439 11.6 0.065 0.069 3.090 3.169 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.998 3.080 cp_fm_diag_elpa_base 50 14.0 1.472 2.976 1.511 3.045 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.929 3.017 multiply_cannon_sync_h2d 27432 15.5 2.105 2.837 2.105 2.837 ot_diis_step 108 11.5 0.011 0.011 2.637 2.639 fft3d_ps 1201 14.6 0.531 0.588 2.551 2.629 prepare_preconditioner 11 7.9 0.000 0.000 2.594 2.622 make_preconditioner 11 8.9 0.000 0.001 2.594 2.622 calculate_first_density_matrix 1 7.0 0.001 0.006 2.598 2.600 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.427 2.509 make_images_data 4572 15.5 0.044 0.051 1.667 2.403 calculate_dm_sparse 119 9.5 0.000 0.001 2.226 2.325 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.270 2.274 jit_kernel_multiply 11 16.1 0.878 2.202 0.878 2.202 hybrid_alltoall_any 4725 16.4 0.051 0.113 1.412 2.162 make_images_sizes 4572 15.5 0.005 0.005 1.613 2.139 mp_alltoall_i44 4572 16.5 1.608 2.135 1.608 2.135 mp_alltoall_d11v 2130 13.8 1.931 2.124 1.931 2.124 wfi_extrapolate 11 7.9 0.001 0.001 2.012 2.012 fft_wrap_pw1pw2_140 487 13.2 0.200 0.210 1.874 1.955 mp_allgather_i34 2286 14.5 1.048 1.950 1.048 1.950 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.892 1.946 grid_integrate_task_list 119 12.3 1.815 1.921 1.815 1.921 mp_sendrecv_dv 16779 12.7 1.724 1.787 1.724 1.787 mp_alltoall_z22v 1201 16.6 1.498 1.668 1.498 1.668 rs_pw_transfer_PW2RS_50 119 14.3 0.583 0.602 1.431 1.634 acc_transpose_blocks 27432 15.5 0.110 0.116 1.232 1.557 qs_ot_get_orbitals 108 10.5 0.000 0.001 1.444 1.485 grid_collocate_task_list 119 9.7 1.270 1.416 1.270 1.416 mp_sum_d 4135 12.0 0.842 1.359 0.842 1.359 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.323 1.338 rs_pw_transfer_RS2PW_50 119 11.7 0.271 0.291 1.187 1.308 cp_fm_cholesky_invert 11 10.9 1.247 1.254 1.247 1.254 dbcsr_complete_redistribute 329 12.2 0.077 0.096 1.104 1.200 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.151 1.164 rs_pw_transfer_RS2PW_140 130 11.5 0.137 0.145 0.700 1.151 mp_waitany 5720 13.7 0.717 1.142 0.717 1.142 qs_energies_init_hamiltonians 11 5.9 0.020 0.041 1.104 1.112 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=51.378000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.090909, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 523.165696E+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 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1744587. 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 0.061 0.192 42.117 42.177 qs_mol_dyn_low 1 2.0 0.003 0.004 41.662 41.671 qs_forces 11 3.9 0.004 0.022 41.602 41.604 qs_energies 11 4.9 0.003 0.009 39.839 39.842 scf_env_do_scf 11 5.9 0.002 0.010 33.618 33.618 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.905 29.907 velocity_verlet 10 3.0 0.001 0.003 19.729 19.730 dbcsr_multiply_generic 2286 12.5 0.095 0.098 19.499 19.654 qs_scf_new_mos 108 7.5 0.001 0.001 18.735 18.759 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.735 18.759 ot_scf_mini 108 9.5 0.002 0.003 17.867 17.875 multiply_cannon 2286 13.5 0.197 0.207 14.595 15.328 multiply_cannon_loop 2286 14.5 0.637 0.668 13.531 14.336 ot_mini 108 10.5 0.001 0.001 10.370 10.384 qs_ot_get_derivative 108 11.5 0.001 0.001 8.719 8.731 rebuild_ks_matrix 119 8.3 0.000 0.000 8.148 8.185 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 8.147 8.184 multiply_cannon_multrec 18288 15.5 1.945 2.964 7.076 7.550 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.262 7.296 dbcsr_mm_accdrv_process 38222 16.0 4.331 5.991 5.045 6.391 mp_waitall_1 158411 16.6 5.087 6.093 5.087 6.093 sum_up_and_integrate 119 10.3 0.030 0.033 5.499 5.504 integrate_v_rspace 119 11.3 0.003 0.004 5.468 5.477 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.151 5.157 calculate_rho_elec 119 8.7 0.031 0.031 5.150 5.156 qs_ot_get_p 119 10.4 0.001 0.001 4.991 5.016 init_scf_run 11 5.9 0.000 0.001 4.801 4.801 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.800 4.801 rs_pw_transfer 974 11.9 0.009 0.011 4.489 4.730 density_rs2pw 119 9.7 0.004 0.004 3.529 3.780 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.146 3.776 init_scf_loop 11 6.9 0.001 0.003 3.665 3.667 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.380 3.391 make_m2s 4572 13.5 0.045 0.046 2.972 3.174 potential_pw2rs 119 12.3 0.007 0.008 3.087 3.129 calculate_first_density_matrix 1 7.0 0.001 0.007 3.092 3.094 make_images 4572 14.5 0.192 0.204 2.885 3.086 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.871 3.059 cp_dbcsr_syevd 50 12.0 0.003 0.005 3.023 3.024 pw_transfer 1439 11.6 0.066 0.069 2.722 2.768 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.629 2.674 calculate_dm_sparse 119 9.5 0.000 0.000 2.633 2.659 prepare_preconditioner 11 7.9 0.000 0.000 2.613 2.617 make_preconditioner 11 8.9 0.000 0.001 2.613 2.617 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.558 2.567 cp_fm_diag_elpa_base 50 14.0 2.523 2.537 2.553 2.562 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.406 2.529 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.120 2.452 apply_single 119 13.6 0.000 0.000 2.120 2.452 jit_kernel_multiply 9 16.2 0.663 2.370 0.663 2.370 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 2.179 2.185 fft3d_ps 1201 14.6 0.539 0.557 2.118 2.168 mp_sum_l 7287 12.8 1.608 2.066 1.608 2.066 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.976 1.979 grid_integrate_task_list 119 12.3 1.794 1.913 1.794 1.913 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.894 1.899 fft_wrap_pw1pw2_140 487 13.2 0.251 0.265 1.804 1.850 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.719 1.734 make_images_data 4572 15.5 0.044 0.048 1.309 1.672 ot_diis_step 108 11.5 0.011 0.012 1.607 1.608 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.908 1.588 wfi_extrapolate 11 7.9 0.001 0.002 1.577 1.577 hybrid_alltoall_any 4725 16.4 0.055 0.113 1.093 1.524 multiply_cannon_sync_h2d 18288 15.5 1.348 1.522 1.348 1.522 mp_alltoall_z22v 1201 16.6 1.350 1.441 1.350 1.441 grid_collocate_task_list 119 9.7 1.244 1.385 1.244 1.385 mp_alltoall_d11v 2130 13.8 1.245 1.382 1.245 1.382 make_images_sizes 4572 15.5 0.005 0.005 0.972 1.361 mp_alltoall_i44 4572 16.5 0.968 1.356 0.968 1.356 mp_sendrecv_dv 11067 12.7 1.305 1.332 1.305 1.332 acc_transpose_blocks 18288 15.5 0.076 0.078 1.269 1.293 cp_fm_cholesky_invert 11 10.9 1.244 1.253 1.244 1.253 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.092 1.111 rs_pw_transfer_PW2RS_50 119 14.3 0.400 0.410 0.932 1.060 rs_pw_transfer_RS2PW_50 119 11.7 0.242 0.249 0.951 1.041 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.034 1.035 dbcsr_complete_redistribute 329 12.2 0.097 0.121 0.857 1.003 mp_allgather_i34 2286 14.5 0.522 0.981 0.522 0.981 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.963 0.965 mp_waitany 9880 13.7 0.688 0.958 0.688 0.958 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.124 0.653 0.910 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=42.177000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.181818, yerr=2.724241 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.666880E+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 63496. 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 0.012 0.028 44.181 44.182 qs_mol_dyn_low 1 2.0 0.003 0.004 43.876 43.883 qs_forces 11 3.9 0.002 0.002 43.816 43.817 qs_energies 11 4.9 0.007 0.008 41.901 41.910 scf_env_do_scf 11 5.9 0.001 0.002 36.001 36.003 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 31.391 31.393 velocity_verlet 10 3.0 0.001 0.002 22.073 22.075 dbcsr_multiply_generic 2286 12.5 0.099 0.101 20.872 21.044 qs_scf_new_mos 108 7.5 0.001 0.001 20.296 20.362 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.296 20.361 ot_scf_mini 108 9.5 0.002 0.003 19.208 19.264 multiply_cannon 2286 13.5 0.225 0.259 15.443 16.094 multiply_cannon_loop 2286 14.5 0.946 0.975 14.218 14.800 ot_mini 108 10.5 0.001 0.001 11.085 11.154 qs_ot_get_derivative 108 11.5 0.001 0.001 9.138 9.194 multiply_cannon_multrec 27432 15.5 2.369 3.020 8.711 9.161 rebuild_ks_matrix 119 8.3 0.000 0.000 8.108 8.188 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 8.108 8.187 dbcsr_mm_accdrv_process 47916 15.9 5.357 7.249 6.250 7.410 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.226 7.297 qs_ot_get_p 119 10.4 0.001 0.001 5.183 5.263 sum_up_and_integrate 119 10.3 0.035 0.037 5.063 5.070 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.028 5.058 calculate_rho_elec 119 8.7 0.040 0.046 5.028 5.057 integrate_v_rspace 119 11.3 0.003 0.003 5.028 5.036 init_scf_loop 11 6.9 0.000 0.000 4.576 4.579 mp_waitall_1 137007 16.6 3.865 4.558 3.865 4.558 init_scf_run 11 5.9 0.000 0.001 4.385 4.385 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.384 4.385 rs_pw_transfer 974 11.9 0.009 0.010 3.880 4.093 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.253 3.705 make_m2s 4572 13.5 0.054 0.056 3.513 3.629 prepare_preconditioner 11 7.9 0.000 0.000 3.553 3.562 make_preconditioner 11 8.9 0.000 0.000 3.553 3.562 make_images 4572 14.5 0.271 0.332 3.404 3.518 density_rs2pw 119 9.7 0.004 0.004 3.324 3.498 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.102 3.468 qs_ot_p2m_diag 50 11.0 0.015 0.023 3.336 3.348 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.937 2.938 pw_transfer 1439 11.6 0.066 0.069 2.768 2.818 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.675 2.725 potential_pw2rs 119 12.3 0.009 0.009 2.702 2.723 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.659 2.689 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.179 2.620 apply_single 119 13.6 0.000 0.000 2.179 2.619 calculate_first_density_matrix 1 7.0 0.000 0.000 2.555 2.557 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.505 2.513 cp_fm_diag_elpa_base 50 14.0 2.449 2.468 2.502 2.511 calculate_dm_sparse 119 9.5 0.000 0.000 2.226 2.283 mp_sum_l 7287 12.8 1.490 2.226 1.490 2.226 fft3d_ps 1201 14.6 0.561 0.610 2.116 2.166 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.106 2.107 fft_wrap_pw1pw2_140 487 13.2 0.286 0.299 2.006 2.055 jit_kernel_multiply 10 15.7 0.832 1.896 0.832 1.896 grid_integrate_task_list 119 12.3 1.821 1.894 1.821 1.894 ot_diis_step 108 11.5 0.012 0.012 1.888 1.888 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.840 1.859 make_images_data 4572 15.5 0.044 0.048 1.516 1.829 wfi_extrapolate 11 7.9 0.001 0.001 1.753 1.753 hybrid_alltoall_any 4725 16.4 0.062 0.151 1.224 1.644 acc_transpose_blocks 27432 15.5 0.111 0.114 1.525 1.557 mp_alltoall_z22v 1201 16.6 1.437 1.491 1.437 1.491 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.852 1.441 grid_collocate_task_list 119 9.7 1.250 1.371 1.250 1.371 make_images_sizes 4572 15.5 0.005 0.005 0.967 1.370 mp_alltoall_i44 4572 16.5 0.962 1.365 0.962 1.365 dbcsr_complete_redistribute 329 12.2 0.116 0.141 1.046 1.364 cp_fm_cholesky_invert 11 10.9 1.327 1.331 1.327 1.331 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.288 1.306 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.283 1.297 mp_alltoall_d11v 2130 13.8 1.188 1.293 1.188 1.293 cp_fm_upper_to_full 72 14.2 0.870 1.264 0.870 1.264 multiply_cannon_metrocomm1 27432 15.5 0.034 0.035 0.684 1.218 mp_sendrecv_dv 8211 12.7 1.135 1.175 1.135 1.175 qs_energies_init_hamiltonians 11 5.9 0.008 0.016 1.165 1.165 multiply_cannon_sync_h2d 27432 15.5 0.959 1.033 0.959 1.033 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.718 1.030 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.981 0.986 acc_transpose_blocks_kernels 27432 16.5 0.272 0.281 0.880 0.901 rs_pw_transfer_PW2RS_50 119 14.3 0.311 0.325 0.804 0.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=44.182000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.090909, yerr=2.429162 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 594.464768E+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 63495. 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 0.014 0.029 36.647 36.647 qs_mol_dyn_low 1 2.0 0.003 0.003 36.256 36.264 qs_forces 11 3.9 0.002 0.002 36.201 36.201 qs_energies 11 4.9 0.001 0.001 34.337 34.341 scf_env_do_scf 11 5.9 0.001 0.002 28.958 28.958 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.476 25.479 velocity_verlet 10 3.0 0.001 0.002 18.393 18.395 dbcsr_multiply_generic 2286 12.5 0.092 0.096 15.223 15.396 qs_scf_new_mos 108 7.5 0.001 0.001 15.083 15.129 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.083 15.128 ot_scf_mini 108 9.5 0.002 0.002 14.193 14.222 multiply_cannon 2286 13.5 0.233 0.243 11.132 12.167 multiply_cannon_loop 2286 14.5 0.334 0.344 9.998 10.410 ot_mini 108 10.5 0.001 0.001 7.722 7.767 rebuild_ks_matrix 119 8.3 0.000 0.000 7.434 7.489 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.434 7.488 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.652 6.704 multiply_cannon_multrec 9144 15.5 1.797 2.074 6.073 6.332 qs_ot_get_derivative 108 11.5 0.001 0.001 6.183 6.211 sum_up_and_integrate 119 10.3 0.037 0.042 4.835 4.844 integrate_v_rspace 119 11.3 0.003 0.003 4.798 4.807 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.780 4.793 calculate_rho_elec 119 8.7 0.060 0.061 4.780 4.793 mp_waitall_1 115863 16.7 3.679 4.352 3.679 4.352 qs_ot_get_p 119 10.4 0.001 0.001 4.284 4.331 dbcsr_mm_accdrv_process 12550 15.8 3.103 3.442 4.173 4.253 init_scf_run 11 5.9 0.000 0.001 3.786 3.787 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.786 3.786 init_scf_loop 11 6.9 0.000 0.000 3.451 3.453 rs_pw_transfer 974 11.9 0.008 0.009 3.100 3.272 density_rs2pw 119 9.7 0.004 0.004 2.938 3.106 make_m2s 4572 13.5 0.035 0.036 2.828 3.052 make_images 4572 14.5 0.267 0.300 2.736 2.960 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.837 2.843 pw_transfer 1439 11.6 0.066 0.070 2.771 2.796 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.677 2.704 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.558 2.560 prepare_preconditioner 11 7.9 0.000 0.000 2.551 2.557 make_preconditioner 11 8.9 0.000 0.000 2.551 2.557 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.395 2.444 potential_pw2rs 119 12.3 0.010 0.011 2.332 2.347 calculate_first_density_matrix 1 7.0 0.000 0.000 2.224 2.225 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.083 2.092 cp_fm_diag_elpa_base 50 14.0 2.044 2.071 2.081 2.089 fft3d_ps 1201 14.6 0.572 0.587 2.012 2.037 fft_wrap_pw1pw2_140 487 13.2 0.363 0.372 2.002 2.030 grid_integrate_task_list 119 12.3 1.918 2.006 1.918 2.006 calculate_dm_sparse 119 9.5 0.000 0.000 1.962 1.997 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.967 1.986 make_images_data 4572 15.5 0.038 0.042 1.351 1.895 jit_kernel_multiply 10 15.6 1.031 1.827 1.031 1.827 hybrid_alltoall_any 4725 16.4 0.062 0.174 1.207 1.822 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 1.319 1.758 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.744 1.746 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.722 1.740 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.497 1.508 wfi_extrapolate 11 7.9 0.001 0.001 1.497 1.497 ot_diis_step 108 11.5 0.012 0.013 1.494 1.495 grid_collocate_task_list 119 9.7 1.346 1.478 1.346 1.478 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.335 1.393 apply_single 119 13.6 0.000 0.000 1.335 1.392 mp_alltoall_d11v 2130 13.8 1.234 1.363 1.234 1.363 cp_fm_cholesky_invert 11 10.9 1.356 1.361 1.356 1.361 mp_alltoall_z22v 1201 16.6 1.311 1.350 1.311 1.350 make_images_sizes 4572 15.5 0.005 0.005 0.812 1.259 mp_alltoall_i44 4572 16.5 0.807 1.254 0.807 1.254 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.248 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.203 1.211 mp_sum_l 7287 12.8 0.835 1.163 0.835 1.163 mp_allgather_i34 2286 14.5 0.462 1.074 0.462 1.074 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.939 0.956 acc_transpose_blocks 9144 15.5 0.038 0.040 0.911 0.922 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.914 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.908 0.911 dbcsr_complete_redistribute 329 12.2 0.158 0.170 0.825 0.863 mp_sendrecv_dv 5355 12.7 0.817 0.837 0.817 0.837 multiply_cannon_sync_h2d 9144 15.5 0.704 0.768 0.704 0.768 yz_to_x 606 15.1 0.053 0.055 0.739 0.764 qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.703 0.753 mp_waitany 5200 13.7 0.596 0.735 0.596 0.735 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=36.647000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=565.181818, yerr=2.036851 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 755.126272E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 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 0.014 0.031 52.024 52.024 qs_mol_dyn_low 1 2.0 0.003 0.004 51.669 51.678 qs_forces 11 3.9 0.002 0.002 51.607 51.610 qs_energies 11 4.9 0.016 0.044 49.362 49.369 scf_env_do_scf 11 5.9 0.001 0.001 42.736 42.736 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 33.118 33.120 velocity_verlet 10 3.0 0.001 0.001 28.932 28.937 dbcsr_multiply_generic 2286 12.5 0.100 0.101 21.240 21.635 qs_scf_new_mos 108 7.5 0.001 0.001 20.721 20.824 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.720 20.824 ot_scf_mini 108 9.5 0.002 0.002 19.426 19.545 multiply_cannon 2286 13.5 0.311 0.317 15.512 17.239 multiply_cannon_loop 2286 14.5 0.347 0.354 13.886 15.429 ot_mini 108 10.5 0.001 0.001 11.366 11.556 init_scf_loop 11 6.9 0.000 0.000 9.578 9.579 rebuild_ks_matrix 119 8.3 0.000 0.000 8.940 9.161 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 8.939 9.160 multiply_cannon_multrec 9144 15.5 3.688 5.224 8.975 9.158 qs_ot_get_derivative 108 11.5 0.001 0.001 8.992 9.112 prepare_preconditioner 11 7.9 0.000 0.000 8.454 8.473 make_preconditioner 11 8.9 0.000 0.000 8.454 8.473 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.933 8.319 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.035 8.239 dbcsr_mm_accdrv_process 12550 15.8 4.232 5.702 5.160 6.469 mp_waitall_1 94719 16.7 4.587 6.388 4.587 6.388 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.593 5.599 calculate_rho_elec 119 8.7 0.118 0.121 5.592 5.599 sum_up_and_integrate 119 10.3 0.065 0.066 5.245 5.253 integrate_v_rspace 119 11.3 0.003 0.003 5.181 5.187 qs_ot_get_p 119 10.4 0.001 0.001 4.748 4.949 cp_fm_upper_to_full 72 14.2 3.281 4.719 3.281 4.719 init_scf_run 11 5.9 0.000 0.001 4.375 4.375 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.375 4.375 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 2.359 3.955 pw_transfer 1439 11.6 0.068 0.069 3.724 3.739 make_m2s 4572 13.5 0.038 0.038 3.391 3.716 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.625 3.641 make_images 4572 14.5 0.354 0.387 3.270 3.595 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.075 3.472 density_rs2pw 119 9.7 0.004 0.004 3.233 3.257 dbcsr_complete_redistribute 329 12.2 0.279 0.286 2.293 3.184 mp_sum_l 7287 12.8 1.802 3.080 1.802 3.080 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.963 2.971 fft_wrap_pw1pw2_140 487 13.2 0.616 0.620 2.886 2.902 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.846 2.731 rs_pw_transfer 974 11.9 0.009 0.009 2.654 2.691 fft3d_ps 1201 14.6 0.603 0.615 2.643 2.657 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.602 2.603 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.367 2.575 apply_single 119 13.6 0.000 0.000 2.367 2.575 calculate_dm_sparse 119 9.5 0.000 0.000 2.514 2.538 mp_alltoall_i22 627 13.8 1.614 2.537 1.614 2.537 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.394 2.471 calculate_first_density_matrix 1 7.0 0.000 0.000 2.439 2.448 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.516 2.380 cp_fm_cholesky_invert 11 10.9 2.365 2.369 2.365 2.369 potential_pw2rs 119 12.3 0.014 0.014 2.356 2.366 ot_diis_step 108 11.5 0.014 0.015 2.283 2.284 grid_integrate_task_list 119 12.3 2.171 2.191 2.171 2.191 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.172 2.173 cp_fm_diag_elpa_base 50 14.0 2.008 2.065 2.170 2.170 make_images_data 4572 15.5 0.042 0.045 1.654 2.146 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.117 2.118 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.599 2.054 mp_alltoall_z22v 1201 16.6 1.901 1.929 1.901 1.929 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.855 1.858 wfi_extrapolate 11 7.9 0.001 0.001 1.842 1.844 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.711 1.722 mp_alltoall_d11v 2130 13.8 1.674 1.703 1.674 1.703 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.575 1.631 grid_collocate_task_list 119 9.7 1.587 1.596 1.587 1.596 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.390 1.395 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.191 1.209 yz_to_x 606 15.1 0.057 0.059 1.135 1.157 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.122 1.141 mp_allgather_i34 2286 14.5 0.604 1.139 0.604 1.139 cp_fm_cholesky_decompose 22 10.9 1.123 1.133 1.123 1.133 make_images_sizes 4572 15.5 0.005 0.005 0.791 1.109 mp_alltoall_i44 4572 16.5 0.787 1.104 0.787 1.104 jit_kernel_multiply 6 15.7 0.900 1.062 0.900 1.062 multiply_cannon_sync_h2d 9144 15.5 1.048 1.053 1.048 1.053 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=52.024000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=709.090909, yerr=15.084336 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.432320E+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 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1283733. 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 0.019 0.035 95.288 95.289 qs_mol_dyn_low 1 2.0 0.003 0.004 94.622 94.642 qs_forces 11 3.9 0.003 0.003 94.510 94.511 qs_energies 11 4.9 0.031 0.060 91.381 91.393 scf_env_do_scf 11 5.9 0.001 0.002 80.661 80.664 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 73.007 73.009 dbcsr_multiply_generic 2055 12.4 0.109 0.111 54.272 54.524 qs_scf_new_mos 99 7.5 0.000 0.001 52.059 52.169 qs_scf_loop_do_ot 99 8.5 0.001 0.001 52.058 52.168 ot_scf_mini 99 9.5 0.002 0.004 49.511 49.614 velocity_verlet 10 3.0 0.018 0.047 49.422 49.423 multiply_cannon 2055 13.4 0.198 0.280 43.630 44.614 multiply_cannon_loop 2055 14.4 1.507 1.556 42.050 42.824 ot_mini 99 10.5 0.001 0.001 28.335 28.431 qs_ot_get_derivative 99 11.5 0.001 0.001 21.468 21.556 multiply_cannon_multrec 49320 15.4 12.253 12.960 17.921 18.785 rebuild_ks_matrix 110 8.3 0.000 0.000 16.758 16.871 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.014 16.757 16.870 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.730 14.838 mp_waitall_1 220248 16.4 12.687 14.134 12.687 14.134 qs_ot_get_p 110 10.4 0.001 0.001 12.204 12.337 multiply_cannon_sync_h2d 49320 15.4 10.074 10.703 10.074 10.703 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.700 8.817 calculate_rho_elec 110 8.6 0.021 0.026 8.699 8.816 sum_up_and_integrate 110 10.3 0.036 0.042 8.702 8.721 integrate_v_rspace 110 11.3 0.003 0.004 8.666 8.694 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.947 8.478 qs_ot_p2m_diag 48 11.0 0.012 0.019 8.430 8.474 init_scf_run 11 5.9 0.000 0.001 8.268 8.268 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.268 8.268 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.284 7.824 apply_single 110 13.6 0.000 0.001 7.284 7.824 init_scf_loop 11 6.9 0.001 0.004 7.615 7.618 cp_dbcsr_syevd 48 12.0 0.002 0.003 7.406 7.407 multiply_cannon_metrocomm3 49320 15.4 0.077 0.080 6.192 7.109 ot_diis_step 99 11.5 0.006 0.006 6.661 6.663 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.564 6.588 cp_fm_diag_elpa_base 48 14.0 6.542 6.567 6.562 6.586 rs_pw_transfer 902 11.9 0.012 0.013 5.657 6.421 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.210 6.268 density_rs2pw 110 9.6 0.004 0.005 5.296 6.110 make_m2s 4110 13.4 0.061 0.065 5.821 6.058 make_images 4110 14.4 0.177 0.192 5.722 5.961 dbcsr_mm_accdrv_process 87628 16.1 1.942 2.025 5.542 5.831 mp_sum_l 6594 12.7 4.375 5.325 4.375 5.325 prepare_preconditioner 11 7.9 0.000 0.002 5.198 5.223 make_preconditioner 11 8.9 0.000 0.001 5.197 5.223 pw_transfer 1331 11.6 0.056 0.068 4.951 5.115 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.862 5.028 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.935 5.011 wfi_extrapolate 11 7.9 0.001 0.001 4.732 4.732 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 3.128 4.636 calculate_dm_sparse 110 9.5 0.001 0.001 4.548 4.634 fft3d_ps 1111 14.6 0.802 0.889 4.060 4.204 potential_pw2rs 110 12.3 0.006 0.007 4.029 4.102 fft_wrap_pw1pw2_140 451 13.1 0.449 0.502 3.801 3.972 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.803 3.809 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.512 3.569 grid_integrate_task_list 110 12.3 3.240 3.449 3.240 3.449 calculate_first_density_matrix 1 7.0 0.000 0.002 3.376 3.384 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.327 3.382 jit_kernel_multiply 13 15.9 3.324 3.346 3.324 3.346 mp_alltoall_d11v 2046 13.8 2.781 3.262 2.781 3.262 mp_alltoall_z22v 1111 16.6 2.759 2.989 2.759 2.989 mp_waitany 14300 13.8 2.130 2.982 2.130 2.982 cp_fm_cholesky_invert 11 10.9 2.930 2.935 2.930 2.935 make_images_data 4110 15.4 0.042 0.045 2.485 2.925 hybrid_alltoall_any 4261 16.3 0.081 0.470 2.071 2.645 make_images_sizes 4110 15.4 0.004 0.004 1.799 2.429 mp_alltoall_i44 4110 16.4 1.795 2.424 1.795 2.424 grid_collocate_task_list 110 9.6 2.152 2.406 2.152 2.406 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.314 2.337 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.172 2.190 acc_transpose_blocks 49320 15.4 0.208 0.215 2.095 2.144 mp_sum_d 3889 11.9 1.479 2.030 1.479 2.030 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=95.289000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.545455, yerr=2.641062 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 587.276288E+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 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3204129. 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 0.036 0.110 86.545 86.546 qs_mol_dyn_low 1 2.0 0.003 0.004 85.764 85.773 qs_forces 11 3.9 0.004 0.012 85.489 85.490 qs_energies 11 4.9 0.007 0.028 81.899 81.916 scf_env_do_scf 11 5.9 0.001 0.002 71.464 71.467 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 60.557 60.557 velocity_verlet 10 3.0 0.001 0.002 45.022 45.027 dbcsr_multiply_generic 2055 12.4 0.118 0.123 43.511 44.511 qs_scf_new_mos 99 7.5 0.001 0.001 41.127 41.283 qs_scf_loop_do_ot 99 8.5 0.001 0.001 41.127 41.282 ot_scf_mini 99 9.5 0.003 0.004 39.099 39.279 multiply_cannon 2055 13.4 0.225 0.246 33.677 36.345 multiply_cannon_loop 2055 14.4 0.921 0.945 31.739 34.647 ot_mini 99 10.5 0.001 0.001 22.287 22.421 mp_waitall_1 176588 16.5 11.170 17.648 11.170 17.648 multiply_cannon_multrec 24660 15.4 7.294 9.172 14.103 16.092 qs_ot_get_derivative 99 11.5 0.001 0.001 15.915 16.087 rebuild_ks_matrix 110 8.3 0.000 0.000 15.609 15.738 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 15.609 15.737 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.787 13.901 multiply_cannon_metrocomm3 24660 15.4 0.067 0.071 6.671 13.099 init_scf_loop 11 6.9 0.002 0.012 10.841 10.843 qs_ot_get_p 110 10.4 0.001 0.001 9.407 9.558 prepare_preconditioner 11 7.9 0.000 0.000 8.550 8.579 make_preconditioner 11 8.9 0.000 0.002 8.550 8.579 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.008 8.216 sum_up_and_integrate 110 10.3 0.053 0.059 8.124 8.134 integrate_v_rspace 110 11.3 0.003 0.004 8.071 8.085 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.944 8.007 calculate_rho_elec 110 8.6 0.040 0.047 7.943 8.006 multiply_cannon_sync_h2d 24660 15.4 6.779 7.972 6.779 7.972 init_scf_run 11 5.9 0.000 0.001 7.594 7.595 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.594 7.595 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.776 7.325 apply_single 110 13.6 0.000 0.001 6.776 7.325 dbcsr_mm_accdrv_process 52282 16.1 4.843 6.258 6.654 7.075 qs_ot_p2m_diag 48 11.0 0.029 0.044 6.730 6.773 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.673 6.399 make_m2s 4110 13.4 0.057 0.060 5.743 6.198 ot_diis_step 99 11.5 0.010 0.010 6.159 6.160 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.125 6.126 make_images 4110 14.4 0.398 0.441 5.630 6.082 rs_pw_transfer 902 11.9 0.012 0.014 4.944 5.721 density_rs2pw 110 9.6 0.004 0.005 4.753 5.382 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.274 5.289 cp_fm_diag_elpa_base 48 14.0 5.208 5.249 5.271 5.287 pw_transfer 1331 11.6 0.067 0.075 4.813 5.011 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.705 4.906 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.434 4.518 mp_sum_l 6594 12.7 3.486 4.432 3.486 4.432 cp_fm_cholesky_invert 11 10.9 4.305 4.318 4.305 4.318 wfi_extrapolate 11 7.9 0.001 0.001 4.212 4.212 calculate_dm_sparse 110 9.5 0.001 0.001 3.995 4.037 fft3d_ps 1111 14.6 1.112 1.338 3.685 3.897 potential_pw2rs 110 12.3 0.008 0.009 3.766 3.827 fft_wrap_pw1pw2_140 451 13.1 0.514 0.533 3.525 3.727 make_images_data 4110 15.4 0.046 0.050 3.175 3.721 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.472 3.476 hybrid_alltoall_any 4261 16.3 0.102 0.440 2.724 3.436 grid_integrate_task_list 110 12.3 3.120 3.369 3.120 3.369 calculate_first_density_matrix 1 7.0 0.000 0.002 3.264 3.266 mp_alltoall_d11v 2046 13.8 2.588 3.109 2.588 3.109 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.999 3.049 jit_kernel_multiply 10 16.2 1.457 2.678 1.457 2.678 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.556 2.677 mp_allgather_i34 2055 14.4 1.262 2.560 1.262 2.560 grid_collocate_task_list 110 9.6 2.097 2.540 2.097 2.540 mp_waitany 10164 13.8 1.763 2.492 1.763 2.492 cp_fm_cholesky_decompose 22 10.9 2.432 2.441 2.432 2.441 mp_alltoall_z22v 1111 16.6 2.246 2.366 2.246 2.366 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.273 2.297 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.147 2.148 multiply_cannon_metrocomm4 22605 15.4 0.077 0.082 0.820 2.127 mp_sum_d 3889 11.9 1.560 2.016 1.560 2.016 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.995 2.015 rs_pw_transfer_RS2PW_140 121 11.5 0.204 0.214 1.278 1.969 dbcsr_complete_redistribute 325 12.2 0.225 0.288 1.624 1.946 mp_irecv_dv 57340 16.2 0.694 1.909 0.694 1.909 multiply_cannon_metrocomm1 24660 15.4 0.035 0.037 0.602 1.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=86.546000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.363636, yerr=7.214540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 659.501056E+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 66428. 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 0.022 0.035 62.550 62.551 qs_mol_dyn_low 1 2.0 0.003 0.004 61.866 61.875 qs_forces 11 3.9 0.003 0.004 61.791 61.794 qs_energies 11 4.9 0.009 0.013 58.526 58.531 scf_env_do_scf 11 5.9 0.001 0.001 50.072 50.073 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.049 41.049 velocity_verlet 10 3.0 0.001 0.001 33.469 33.471 dbcsr_multiply_generic 2055 12.4 0.106 0.111 28.951 29.218 qs_scf_new_mos 99 7.5 0.001 0.001 25.730 25.841 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.729 25.841 ot_scf_mini 99 9.5 0.003 0.005 24.504 24.634 multiply_cannon 2055 13.4 0.214 0.226 22.507 23.624 multiply_cannon_loop 2055 14.4 0.616 0.630 21.263 22.294 ot_mini 99 10.5 0.001 0.001 13.818 13.947 rebuild_ks_matrix 110 8.3 0.000 0.000 12.544 12.686 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.543 12.685 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.033 11.162 multiply_cannon_multrec 16440 15.4 3.916 4.849 9.840 10.624 mp_waitall_1 139946 16.5 7.213 10.510 7.213 10.510 qs_ot_get_derivative 99 11.5 0.001 0.001 9.372 9.501 init_scf_loop 11 6.9 0.001 0.005 8.983 8.984 multiply_cannon_metrocomm3 16440 15.4 0.042 0.046 4.313 7.511 prepare_preconditioner 11 7.9 0.000 0.000 7.169 7.188 make_preconditioner 11 8.9 0.000 0.001 7.169 7.188 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.439 6.803 sum_up_and_integrate 110 10.3 0.060 0.061 6.681 6.697 integrate_v_rspace 110 11.3 0.003 0.003 6.620 6.636 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.173 6.183 calculate_rho_elec 110 8.6 0.059 0.060 6.173 6.182 dbcsr_mm_accdrv_process 34862 16.1 4.852 5.411 5.775 5.953 qs_ot_get_p 110 10.4 0.001 0.001 5.833 5.950 init_scf_run 11 5.9 0.000 0.001 5.944 5.945 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.944 5.944 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.936 5.393 apply_single 110 13.6 0.000 0.000 4.936 5.393 make_m2s 4110 13.4 0.050 0.051 4.289 4.679 make_images 4110 14.4 0.389 0.505 4.173 4.560 density_rs2pw 110 9.6 0.004 0.005 3.220 4.462 ot_diis_step 99 11.5 0.011 0.011 4.413 4.414 multiply_cannon_sync_h2d 16440 15.4 3.714 4.253 3.714 4.253 rs_pw_transfer 902 11.9 0.010 0.011 2.932 4.181 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.165 4.168 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.190 3.835 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.811 3.811 pw_transfer 1331 11.6 0.066 0.073 3.678 3.692 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.571 3.588 grid_integrate_task_list 110 12.3 3.188 3.402 3.188 3.402 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.226 3.233 cp_fm_diag_elpa_base 48 14.0 3.158 3.186 3.224 3.232 wfi_extrapolate 11 7.9 0.001 0.001 3.052 3.052 fft_wrap_pw1pw2_140 451 13.1 0.636 0.644 3.028 3.048 make_images_data 4110 15.4 0.042 0.047 2.455 2.975 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.189 2.898 cp_fm_cholesky_invert 11 10.9 2.867 2.873 2.867 2.873 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.859 2.859 calculate_first_density_matrix 1 7.0 0.002 0.015 2.797 2.799 calculate_dm_sparse 110 9.5 0.001 0.001 2.702 2.729 mp_waitany 17072 13.8 1.294 2.577 1.294 2.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.497 2.544 grid_collocate_task_list 110 9.6 2.122 2.512 2.122 2.512 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.427 2.492 potential_pw2rs 110 12.3 0.011 0.011 2.406 2.413 fft3d_ps 1111 14.6 1.090 1.100 2.395 2.407 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.877 2.351 mp_irecv_dv 48980 15.7 0.806 2.230 0.806 2.230 mp_alltoall_d11v 2046 13.8 1.840 2.215 1.840 2.215 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.178 0.967 2.212 mp_sum_l 6594 12.7 1.540 2.172 1.540 2.172 qs_energies_init_hamiltonians 11 5.9 0.011 0.016 2.051 2.054 dbcsr_complete_redistribute 325 12.2 0.342 0.382 1.504 1.988 cp_fm_upper_to_full 70 14.2 1.401 1.799 1.401 1.799 cp_fm_cholesky_decompose 22 10.9 1.763 1.781 1.763 1.781 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.710 1.725 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.662 1.673 mp_allgather_i34 2055 14.4 0.567 1.595 0.567 1.595 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.065 1.532 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.359 1.486 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.293 1.301 jit_kernel_multiply 6 16.6 0.532 1.289 0.532 1.289 rs_gather_matrices 110 12.3 0.233 0.262 0.950 1.277 acc_transpose_blocks 16440 15.4 0.074 0.076 1.237 1.254 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.551000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.545455, yerr=6.787202 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 731.996160E+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 66426. 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 0.038 0.117 77.874 77.875 qs_mol_dyn_low 1 2.0 0.003 0.004 77.437 77.446 qs_forces 11 3.9 0.003 0.008 77.361 77.363 qs_energies 11 4.9 0.002 0.007 73.537 73.542 scf_env_do_scf 11 5.9 0.001 0.003 64.137 64.140 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 49.141 49.142 velocity_verlet 10 3.0 0.001 0.002 43.670 43.672 dbcsr_multiply_generic 2055 12.4 0.114 0.120 32.658 32.902 qs_scf_new_mos 99 7.5 0.001 0.001 31.794 31.905 qs_scf_loop_do_ot 99 8.5 0.001 0.001 31.794 31.905 ot_scf_mini 99 9.5 0.003 0.004 30.026 30.132 multiply_cannon 2055 13.4 0.245 0.260 23.729 24.873 multiply_cannon_loop 2055 14.4 0.889 0.916 21.882 22.554 ot_mini 99 10.5 0.001 0.001 16.264 16.399 init_scf_loop 11 6.9 0.002 0.007 14.944 14.947 rebuild_ks_matrix 110 8.3 0.000 0.000 13.910 14.021 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.910 14.021 multiply_cannon_multrec 24660 15.4 4.213 6.882 12.800 13.955 prepare_preconditioner 11 7.9 0.000 0.001 12.857 12.876 make_preconditioner 11 8.9 0.001 0.003 12.857 12.876 make_full_inverse_cholesky 11 9.9 0.000 0.000 10.890 12.486 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.155 12.249 qs_ot_get_derivative 99 11.5 0.001 0.001 11.965 12.079 dbcsr_mm_accdrv_process 52304 16.0 7.029 8.307 8.438 9.351 qs_ot_get_p 110 10.4 0.001 0.001 8.386 8.545 mp_waitall_1 121746 16.5 6.413 8.237 6.413 8.237 sum_up_and_integrate 110 10.3 0.067 0.071 7.852 7.869 integrate_v_rspace 110 11.3 0.003 0.004 7.784 7.806 make_m2s 4110 13.4 0.060 0.062 6.895 7.443 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.400 7.411 calculate_rho_elec 110 8.6 0.078 0.081 7.399 7.410 make_images 4110 14.4 0.573 0.700 6.752 7.297 init_scf_run 11 5.9 0.000 0.001 6.468 6.469 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.468 6.469 qs_ot_p2m_diag 48 11.0 0.055 0.064 6.044 6.062 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.461 5.462 cp_fm_upper_to_full 70 14.2 3.561 5.231 3.561 5.231 pw_transfer 1331 11.6 0.066 0.076 4.722 4.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.684 4.693 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.616 4.691 cp_fm_diag_elpa_base 48 14.0 4.498 4.567 4.681 4.691 density_rs2pw 110 9.6 0.004 0.004 4.159 4.683 dbcsr_complete_redistribute 325 12.2 0.407 0.454 3.138 4.446 make_images_data 4110 15.4 0.045 0.048 3.494 4.357 rs_pw_transfer 902 11.9 0.010 0.011 3.847 4.352 ot_diis_step 99 11.5 0.011 0.012 4.239 4.241 hybrid_alltoall_any 4261 16.3 0.119 0.453 2.883 4.216 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.137 4.216 apply_single 110 13.6 0.000 0.000 4.137 4.216 cp_fm_cholesky_invert 11 10.9 4.200 4.209 4.200 4.209 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.802 3.855 fft_wrap_pw1pw2_140 451 13.1 0.665 0.690 3.701 3.780 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.447 3.744 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.669 3.727 wfi_extrapolate 11 7.9 0.001 0.001 3.664 3.665 grid_integrate_task_list 110 12.3 3.261 3.533 3.261 3.533 fft3d_ps 1111 14.6 1.086 1.124 3.382 3.437 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.612 3.350 potential_pw2rs 110 12.3 0.012 0.013 3.305 3.348 calculate_dm_sparse 110 9.5 0.001 0.001 3.295 3.325 multiply_cannon_sync_h2d 24660 15.4 3.150 3.264 3.150 3.264 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.957 3.238 mp_alltoall_i22 605 13.7 1.875 3.205 1.875 3.205 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.004 3.007 mp_alltoall_d11v 2046 13.8 2.389 2.999 2.389 2.999 cp_fm_cholesky_decompose 22 10.9 2.726 2.765 2.726 2.765 calculate_first_density_matrix 1 7.0 0.001 0.003 2.647 2.651 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.526 2.561 grid_collocate_task_list 110 9.6 2.221 2.478 2.221 2.478 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.298 2.301 mp_alltoall_z22v 1111 16.6 2.081 2.179 2.081 2.179 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.007 2.019 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.931 1.953 jit_kernel_multiply 10 15.8 1.077 1.936 1.077 1.936 make_images_sizes 4110 15.4 0.005 0.005 1.166 1.891 mp_alltoall_i44 4110 16.4 1.161 1.886 1.161 1.886 mp_sum_l 6594 12.7 1.421 1.874 1.421 1.874 mp_waitany 13376 13.8 1.366 1.848 1.366 1.848 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.810 1.824 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.602 1.716 mp_allgather_i34 2055 14.4 0.950 1.648 0.950 1.648 rs_gather_matrices 110 12.3 0.266 0.294 1.109 1.646 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=77.875000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.454545, yerr=8.413881 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 845.791232E+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 66424. 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 0.080 0.089 69.291 69.292 qs_mol_dyn_low 1 2.0 0.012 0.013 68.806 68.815 qs_forces 11 3.9 0.051 0.052 68.631 68.631 qs_energies 11 4.9 0.002 0.003 64.620 64.634 scf_env_do_scf 11 5.9 0.000 0.001 55.041 55.042 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 44.291 44.292 velocity_verlet 10 3.0 0.001 0.001 38.075 38.084 qs_scf_new_mos 99 7.5 0.001 0.001 26.727 26.789 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.727 26.789 dbcsr_multiply_generic 2055 12.4 0.106 0.111 26.333 26.516 ot_scf_mini 99 9.5 0.002 0.002 25.268 25.295 multiply_cannon 2055 13.4 0.252 0.266 18.808 20.704 multiply_cannon_loop 2055 14.4 0.324 0.336 17.216 17.727 rebuild_ks_matrix 110 8.3 0.000 0.000 13.594 13.617 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.594 13.617 ot_mini 99 10.5 0.001 0.001 12.603 12.621 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.057 12.078 init_scf_loop 11 6.9 0.000 0.000 10.693 10.696 mp_waitall_1 103326 16.6 8.537 10.335 8.537 10.335 prepare_preconditioner 11 7.9 0.000 0.000 8.800 8.803 make_preconditioner 11 8.9 0.000 0.000 8.800 8.803 qs_ot_get_derivative 99 11.5 0.001 0.001 8.646 8.668 multiply_cannon_multrec 8220 15.4 3.239 4.478 7.678 8.613 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.270 8.395 qs_ot_get_p 110 10.4 0.001 0.001 8.249 8.280 sum_up_and_integrate 110 10.3 0.080 0.081 7.820 7.831 integrate_v_rspace 110 11.3 0.003 0.003 7.740 7.751 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.582 7.603 calculate_rho_elec 110 8.6 0.114 0.115 7.581 7.603 init_scf_run 11 5.9 0.000 0.001 6.239 6.240 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.239 6.239 qs_ot_p2m_diag 48 11.0 0.081 0.084 6.224 6.230 make_m2s 4110 13.4 0.039 0.040 5.759 6.085 make_images 4110 14.4 0.632 0.691 5.627 5.950 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.789 5.790 dbcsr_mm_accdrv_process 17442 15.9 3.003 4.236 4.309 5.321 pw_transfer 1331 11.6 0.066 0.072 4.993 5.010 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.960 4.968 cp_fm_diag_elpa_base 48 14.0 4.872 4.922 4.957 4.965 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.885 4.907 cp_fm_cholesky_invert 11 10.9 4.477 4.483 4.477 4.483 density_rs2pw 110 9.6 0.004 0.004 4.097 4.475 fft_wrap_pw1pw2_140 451 13.1 0.829 0.841 3.993 4.017 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.716 3.942 make_images_data 4110 15.4 0.037 0.043 3.304 3.933 ot_diis_step 99 11.5 0.012 0.012 3.898 3.898 rs_pw_transfer 902 11.9 0.010 0.010 3.477 3.855 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.797 3.817 apply_single 110 13.6 0.000 0.000 3.797 3.817 hybrid_alltoall_any 4261 16.3 0.199 0.858 3.052 3.595 grid_integrate_task_list 110 12.3 3.371 3.537 3.371 3.537 fft3d_ps 1111 14.6 1.146 1.172 3.435 3.450 wfi_extrapolate 11 7.9 0.001 0.001 3.368 3.368 potential_pw2rs 110 12.3 0.015 0.015 3.135 3.149 multiply_cannon_sync_h2d 8220 15.4 2.884 2.999 2.884 2.999 calculate_dm_sparse 110 9.5 0.001 0.001 2.917 2.961 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.813 2.817 calculate_first_density_matrix 1 7.0 0.000 0.000 2.760 2.763 qs_energies_init_hamiltonians 11 5.9 0.017 0.019 2.754 2.762 cp_fm_cholesky_decompose 22 10.9 2.661 2.675 2.661 2.675 mp_alltoall_d11v 2046 13.8 2.379 2.646 2.379 2.646 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 2.125 2.586 grid_collocate_task_list 110 9.6 2.325 2.580 2.325 2.580 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.545 2.562 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.523 2.537 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.274 2.280 mp_allgather_i34 2055 14.4 0.772 2.165 0.772 2.165 dbcsr_complete_redistribute 325 12.2 0.582 0.637 1.944 2.109 mp_alltoall_z22v 1111 16.6 2.052 2.081 2.052 2.081 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.989 make_images_sizes 4110 15.4 0.005 0.005 1.032 1.973 mp_alltoall_i44 4110 16.4 1.028 1.968 1.028 1.968 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.874 1.877 mp_waitany 9240 13.8 1.416 1.846 1.416 1.846 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.695 1.708 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.578 1.699 jit_kernel_multiply 9 15.7 0.996 1.670 0.996 1.670 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.377 1.390 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=69.292000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=793.909091, yerr=16.838563 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 1.387393E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 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 0.047 0.065 90.245 90.246 qs_mol_dyn_low 1 2.0 0.013 0.014 89.820 89.830 qs_forces 11 3.9 0.004 0.005 89.619 89.621 qs_energies 11 4.9 0.007 0.008 85.410 85.412 scf_env_do_scf 11 5.9 0.001 0.001 74.923 74.925 velocity_verlet 10 3.0 0.001 0.001 57.289 57.311 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.864 45.866 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.337 29.527 init_scf_loop 11 6.9 0.000 0.000 28.983 28.987 qs_scf_new_mos 99 7.5 0.001 0.001 27.269 27.354 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.268 27.354 prepare_preconditioner 11 7.9 0.000 0.000 26.928 26.942 make_preconditioner 11 8.9 0.000 0.000 26.928 26.942 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.105 26.389 ot_scf_mini 99 9.5 0.002 0.002 25.464 25.532 multiply_cannon 2055 13.4 0.347 0.379 21.866 22.504 multiply_cannon_loop 2055 14.4 0.341 0.342 20.021 20.498 cp_fm_upper_to_full 70 14.2 12.855 18.396 12.855 18.396 rebuild_ks_matrix 110 8.3 0.000 0.000 14.293 14.400 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.292 14.399 ot_mini 99 10.5 0.001 0.001 14.150 14.225 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.934 13.032 dbcsr_complete_redistribute 325 12.2 1.009 1.030 7.473 10.691 multiply_cannon_multrec 8220 15.4 4.482 4.695 9.794 9.924 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.408 9.621 qs_ot_get_derivative 99 11.5 0.001 0.001 9.497 9.563 mp_waitall_1 84994 16.7 7.830 9.003 7.830 9.003 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.807 8.989 mp_alltoall_i22 605 13.7 5.464 8.733 5.464 8.733 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.946 7.981 calculate_rho_elec 110 8.6 0.224 0.225 7.945 7.981 sum_up_and_integrate 110 10.3 0.150 0.152 7.492 7.505 integrate_v_rspace 110 11.3 0.004 0.004 7.341 7.354 qs_ot_get_p 110 10.4 0.001 0.001 6.056 6.141 init_scf_run 11 5.9 0.000 0.001 6.094 6.095 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.094 6.094 make_m2s 4110 13.4 0.043 0.043 5.489 6.039 make_images 4110 14.4 0.876 0.925 5.299 5.847 cp_fm_cholesky_invert 11 10.9 5.575 5.580 5.575 5.580 dbcsr_mm_accdrv_process 11614 15.7 3.274 3.676 5.169 5.409 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.850 5.294 pw_transfer 1331 11.6 0.075 0.076 5.221 5.227 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.655 5.220 apply_single 110 13.6 0.000 0.000 4.655 5.220 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.103 5.109 ot_diis_step 99 11.5 0.016 0.016 4.620 4.620 fft_wrap_pw1pw2_140 451 13.1 1.341 1.347 4.401 4.410 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.360 4.368 multiply_cannon_sync_h2d 8220 15.4 3.947 3.957 3.947 3.957 density_rs2pw 110 9.6 0.004 0.004 3.916 3.949 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.900 3.900 grid_integrate_task_list 110 12.3 3.691 3.769 3.691 3.769 hybrid_alltoall_any 4261 16.3 0.257 0.557 3.016 3.763 make_images_data 4110 15.4 0.041 0.044 2.994 3.720 qs_energies_init_hamiltonians 11 5.9 0.024 0.035 3.706 3.707 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.977 3.434 wfi_extrapolate 11 7.9 0.001 0.001 3.426 3.426 calculate_dm_sparse 110 9.5 0.001 0.001 3.295 3.319 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.266 3.266 cp_fm_diag_elpa_base 48 14.0 2.707 2.911 3.263 3.263 fft3d_ps 1111 14.6 1.308 1.323 3.030 3.050 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.946 2.949 grid_collocate_task_list 110 9.6 2.681 2.696 2.681 2.696 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.557 2.600 potential_pw2rs 110 12.3 0.021 0.021 2.560 2.566 calculate_first_density_matrix 1 7.0 0.000 0.000 2.540 2.541 rs_pw_transfer 902 11.9 0.010 0.011 2.437 2.474 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.406 2.445 qs_env_update_s_mstruct 11 6.9 0.007 0.023 2.198 2.256 cp_fm_cholesky_decompose 22 10.9 2.151 2.175 2.151 2.175 mp_alltoall_d11v 2046 13.8 2.081 2.169 2.081 2.169 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.094 2.168 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.959 1.970 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.945 generate_qs_task_list 11 8.9 0.731 0.783 1.897 1.944 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.862 1.923 jit_kernel_multiply 10 15.3 1.694 1.882 1.694 1.882 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.802 1.818 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.246000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1244.545455, yerr=57.523693 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 629.833728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 57780. MP_Allreduce 11082 797. MP_Sync 86 MP_Alltoall 2210 1800380. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 229.305 229.307 qs_mol_dyn_low 1 2.0 0.003 0.004 228.710 228.726 qs_forces 11 3.9 0.005 0.005 227.909 227.910 qs_energies 11 4.9 0.001 0.002 221.942 221.954 scf_env_do_scf 11 5.9 0.001 0.001 204.083 204.086 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 177.313 177.315 velocity_verlet 10 3.0 0.001 0.002 137.633 137.642 qs_scf_new_mos 116 7.6 0.001 0.001 132.995 133.229 qs_scf_loop_do_ot 116 8.6 0.001 0.001 132.994 133.228 dbcsr_multiply_generic 2485 12.5 0.181 0.186 126.384 127.120 ot_scf_mini 116 9.6 0.003 0.003 126.281 126.505 multiply_cannon 2485 13.5 0.239 0.246 101.028 102.825 multiply_cannon_loop 2485 14.5 2.017 2.104 98.252 100.197 ot_mini 116 10.6 0.001 0.001 67.277 67.507 multiply_cannon_multrec 59640 15.5 33.058 35.134 41.115 43.182 qs_ot_get_derivative 116 11.6 0.001 0.001 42.540 42.741 qs_ot_get_p 127 10.4 0.001 0.001 36.835 37.106 rebuild_ks_matrix 127 8.3 0.001 0.001 35.938 36.180 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.020 35.937 36.179 mp_waitall_1 264810 16.5 31.019 33.760 31.019 33.760 qs_ks_update_qs_env 127 7.6 0.001 0.001 32.207 32.449 qs_ot_p2m_diag 82 11.4 0.078 0.091 29.495 29.565 multiply_cannon_sync_h2d 59640 15.5 27.252 29.332 27.252 29.332 cp_dbcsr_syevd 82 12.4 0.005 0.005 26.815 26.817 init_scf_loop 11 6.9 0.000 0.001 26.681 26.685 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.285 24.950 apply_single 127 13.6 0.001 0.001 24.285 24.949 ot_diis_step 116 11.6 0.007 0.008 24.534 24.536 cp_fm_diag_elpa 82 13.4 0.000 0.000 23.021 23.052 cp_fm_diag_elpa_base 82 14.4 22.867 22.917 23.016 23.048 prepare_preconditioner 11 7.9 0.000 0.000 21.788 21.832 make_preconditioner 11 8.9 0.000 0.000 21.788 21.832 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.960 21.184 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.948 20.131 multiply_cannon_metrocomm3 59640 15.5 0.111 0.115 15.074 17.514 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.539 16.675 calculate_rho_elec 127 8.7 0.046 0.064 16.539 16.675 make_m2s 4970 13.5 0.104 0.111 16.170 16.533 make_images 4970 14.5 0.395 0.413 15.986 16.354 sum_up_and_integrate 127 10.3 0.088 0.105 16.259 16.271 integrate_v_rspace 127 11.3 0.004 0.004 16.170 16.188 init_scf_run 11 5.9 0.000 0.001 13.408 13.408 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.408 13.408 density_rs2pw 127 9.7 0.006 0.007 9.817 13.128 cp_fm_cholesky_invert 11 10.9 12.648 12.659 12.648 12.659 rs_pw_transfer 1038 11.9 0.016 0.019 8.853 12.311 wfi_extrapolate 11 7.9 0.001 0.001 10.043 10.043 pw_transfer 1535 11.6 0.075 0.089 9.405 9.682 fft_wrap_pw1pw2 1281 12.7 0.011 0.013 9.202 9.480 multiply_cannon_metrocomm1 59640 15.5 0.088 0.093 7.008 9.326 mp_sum_l 7884 12.9 7.949 9.172 7.949 9.172 make_images_data 4970 15.5 0.064 0.069 7.856 8.833 calculate_dm_sparse 127 9.5 0.001 0.001 8.619 8.740 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.538 8.669 dbcsr_mm_accdrv_process 123452 16.2 3.003 3.268 7.613 8.205 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.020 8.103 hybrid_alltoall_any 5155 16.4 0.285 2.233 6.713 7.769 grid_integrate_task_list 127 12.3 6.922 7.497 6.922 7.497 fft_wrap_pw1pw2_140 519 13.2 1.242 1.301 7.156 7.451 fft3d_ps 1281 14.7 2.134 2.769 7.008 7.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.826 6.841 cp_fm_cholesky_decompose 22 10.9 6.816 6.831 6.816 6.831 potential_pw2rs 127 12.3 0.009 0.010 6.512 6.612 mp_waitany 15900 13.9 2.874 6.208 2.874 6.208 mp_alltoall_d11v 2401 14.1 4.885 6.063 4.885 6.063 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.897 6.012 grid_collocate_task_list 127 9.7 4.635 5.921 4.635 5.921 rs_pw_transfer_RS2PW_140 138 11.5 0.275 0.292 2.215 5.538 make_images_sizes 4970 15.5 0.007 0.007 2.913 4.944 mp_alltoall_i44 4970 16.5 2.907 4.938 2.907 4.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=229.307000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.636364, yerr=6.540402 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 831.164416E+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 58220. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 4650472. 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 0.027 0.050 212.153 212.154 qs_mol_dyn_low 1 2.0 0.003 0.004 211.741 211.758 qs_forces 11 3.9 0.004 0.005 211.612 211.614 qs_energies 11 4.9 0.001 0.002 204.476 204.488 scf_env_do_scf 11 5.9 0.001 0.001 187.035 187.045 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 148.397 148.400 velocity_verlet 10 3.0 0.012 0.047 133.421 133.423 qs_scf_new_mos 117 7.6 0.001 0.001 104.708 105.111 qs_scf_loop_do_ot 117 8.6 0.001 0.001 104.708 105.110 dbcsr_multiply_generic 2507 12.6 0.191 0.195 100.715 101.886 ot_scf_mini 117 9.6 0.004 0.004 99.774 100.196 multiply_cannon 2507 13.6 0.481 0.535 78.489 82.584 multiply_cannon_loop 2507 14.6 1.245 1.283 74.777 77.499 ot_mini 117 10.6 0.001 0.001 52.369 52.869 mp_waitall_1 214728 16.6 26.910 40.760 26.910 40.760 init_scf_loop 11 6.9 0.000 0.000 38.527 38.530 multiply_cannon_multrec 30084 15.6 22.125 26.967 31.784 36.817 rebuild_ks_matrix 128 8.3 0.001 0.001 35.582 36.030 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 35.582 36.029 prepare_preconditioner 11 7.9 0.000 0.000 33.819 33.890 make_preconditioner 11 8.9 0.000 0.000 33.819 33.890 make_full_inverse_cholesky 11 9.9 0.000 0.000 32.339 33.031 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.982 32.388 qs_ot_get_derivative 117 11.6 0.001 0.002 30.278 30.720 qs_ot_get_p 128 10.4 0.001 0.001 28.703 29.240 multiply_cannon_metrocomm3 30084 15.6 0.090 0.096 15.717 28.359 qs_ot_p2m_diag 83 11.4 0.187 0.215 23.303 23.349 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.111 23.144 apply_single 128 13.6 0.001 0.001 22.111 23.144 multiply_cannon_sync_h2d 30084 15.6 19.420 21.927 19.420 21.927 ot_diis_step 117 11.6 0.015 0.015 21.911 21.915 cp_dbcsr_syevd 83 12.4 0.005 0.006 21.889 21.892 cp_fm_cholesky_invert 11 10.9 19.500 19.518 19.500 19.518 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.090 18.111 cp_fm_diag_elpa_base 83 14.4 17.779 17.919 18.083 18.106 make_m2s 5014 13.6 0.090 0.095 16.179 17.846 make_images 5014 14.6 1.151 1.338 15.963 17.624 sum_up_and_integrate 128 10.3 0.116 0.133 16.705 16.735 integrate_v_rspace 128 11.3 0.003 0.004 16.589 16.626 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.094 16.137 calculate_rho_elec 128 8.7 0.088 0.104 16.094 16.137 init_scf_run 11 5.9 0.000 0.001 12.474 12.477 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.474 12.477 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 12.162 12.459 density_rs2pw 128 9.7 0.006 0.007 9.329 11.809 make_images_data 5014 15.6 0.063 0.071 9.493 11.529 rs_pw_transfer 1046 11.9 0.014 0.017 8.506 10.921 hybrid_alltoall_any 5200 16.5 0.343 1.515 7.977 10.412 multiply_cannon_metrocomm4 27577 15.6 0.103 0.117 3.722 10.232 pw_transfer 1547 11.6 0.086 0.099 9.851 9.935 mp_irecv_dv 69486 16.3 3.524 9.846 3.524 9.846 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 9.625 9.709 dbcsr_mm_accdrv_process 62242 16.2 4.476 5.173 9.109 9.691 cp_fm_cholesky_decompose 22 10.9 9.175 9.264 9.175 9.264 wfi_extrapolate 11 7.9 0.001 0.001 9.223 9.225 fft_wrap_pw1pw2_140 523 13.2 1.333 1.363 7.909 8.015 grid_integrate_task_list 128 12.3 7.135 7.815 7.135 7.815 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.640 7.363 fft3d_ps 1291 14.7 2.815 2.980 6.935 7.013 potential_pw2rs 128 12.3 0.016 0.019 6.809 6.862 calculate_dm_sparse 128 9.5 0.001 0.001 6.692 6.820 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.296 6.307 mp_sum_l 7950 12.9 4.265 6.183 4.265 6.183 mp_alltoall_d11v 2415 14.1 4.769 6.005 4.769 6.005 grid_collocate_task_list 128 9.7 4.781 5.947 4.781 5.947 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.604 5.677 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.349 5.476 mp_allgather_i34 2507 14.6 2.282 5.431 2.282 5.431 mp_waitany 11748 13.9 2.838 5.407 2.838 5.407 dbcsr_complete_redistribute 395 12.7 0.771 0.872 3.715 4.711 rs_pw_transfer_RS2PW_140 139 11.5 0.349 0.373 2.200 4.654 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=212.154000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.909091, yerr=0.287480 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+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 6755939872 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 967.168000E+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 931531083728 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.111 199.402 199.403 qs_mol_dyn_low 1 2.0 0.003 0.004 198.752 198.765 qs_forces 11 3.9 0.005 0.017 198.159 198.164 qs_energies 11 4.9 0.004 0.015 191.281 191.291 scf_env_do_scf 11 5.9 0.001 0.002 174.367 174.368 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.738 132.740 velocity_verlet 10 3.0 0.001 0.001 127.958 127.975 qs_scf_new_mos 117 7.6 0.001 0.001 91.298 91.644 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.298 91.643 ot_scf_mini 117 9.6 0.004 0.005 87.037 87.448 dbcsr_multiply_generic 2507 12.6 0.182 0.187 85.100 86.035 multiply_cannon 2507 13.6 0.499 0.514 62.878 67.061 multiply_cannon_loop 2507 14.6 0.858 0.884 59.428 62.063 ot_mini 117 10.6 0.001 0.001 45.308 45.727 init_scf_loop 11 6.9 0.001 0.003 41.502 41.504 prepare_preconditioner 11 7.9 0.000 0.000 37.223 37.283 make_preconditioner 11 8.9 0.000 0.003 37.223 37.283 mp_waitall_1 170520 16.6 27.520 36.844 27.520 36.844 make_full_inverse_cholesky 11 9.9 0.000 0.000 34.508 36.209 rebuild_ks_matrix 128 8.3 0.001 0.001 32.558 32.961 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 32.557 32.960 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.312 29.675 qs_ot_get_p 128 10.4 0.001 0.003 26.817 27.230 qs_ot_get_derivative 117 11.6 0.002 0.002 25.318 25.734 multiply_cannon_multrec 20056 15.6 13.554 16.184 22.443 25.073 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 15.059 24.279 qs_ot_p2m_diag 83 11.4 0.265 0.272 21.800 21.814 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.983 20.950 apply_single 128 13.6 0.001 0.001 19.982 20.950 cp_dbcsr_syevd 83 12.4 0.005 0.006 20.588 20.591 ot_diis_step 117 11.6 0.018 0.024 19.860 19.861 cp_fm_cholesky_invert 11 10.9 17.969 17.980 17.969 17.980 make_m2s 5014 13.6 0.080 0.083 16.802 17.718 make_images 5014 14.6 1.170 1.268 16.567 17.477 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.500 16.517 cp_fm_diag_elpa_base 83 14.4 16.038 16.232 16.496 16.512 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.302 16.352 calculate_rho_elec 128 8.7 0.130 0.145 16.301 16.351 sum_up_and_integrate 128 10.3 0.132 0.145 16.194 16.221 integrate_v_rspace 128 11.3 0.004 0.006 16.062 16.096 multiply_cannon_sync_h2d 20056 15.6 14.203 15.815 14.203 15.815 make_images_data 5014 15.6 0.057 0.066 10.180 11.716 init_scf_run 11 5.9 0.000 0.001 11.614 11.615 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.614 11.615 density_rs2pw 128 9.7 0.006 0.007 8.878 10.687 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.104 10.400 hybrid_alltoall_any 5200 16.5 0.432 1.974 8.744 10.295 pw_transfer 1547 11.6 0.087 0.104 9.861 10.009 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.635 9.787 cp_fm_cholesky_decompose 22 10.9 9.614 9.642 9.614 9.642 rs_pw_transfer 1046 11.9 0.013 0.014 7.406 9.291 multiply_cannon_metrocomm4 17549 15.6 0.061 0.072 3.440 8.910 mp_irecv_dv 50230 16.2 3.321 8.660 3.321 8.660 dbcsr_mm_accdrv_process 41502 16.2 4.614 5.561 8.338 8.509 wfi_extrapolate 11 7.9 0.001 0.001 8.216 8.216 fft_wrap_pw1pw2_140 523 13.2 1.406 1.431 8.029 8.187 cp_fm_upper_to_full 105 14.8 5.963 7.889 5.963 7.889 grid_integrate_task_list 128 12.3 7.268 7.810 7.268 7.810 dbcsr_complete_redistribute 395 12.7 1.166 1.195 5.356 7.308 fft3d_ps 1291 14.7 2.742 2.965 6.764 6.882 mp_alltoall_d11v 2415 14.1 5.095 6.391 5.095 6.391 potential_pw2rs 128 12.3 0.020 0.023 6.117 6.179 calculate_dm_sparse 128 9.5 0.001 0.001 6.009 6.096 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.981 5.928 grid_collocate_task_list 128 9.7 4.997 5.904 4.997 5.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.755 5.760 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.029 5.741 mp_allgather_i34 2507 14.6 1.975 5.086 1.975 5.086 mp_sum_l 7950 12.9 3.607 4.896 3.607 4.896 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.736 4.870 transfer_fm_to_dbcsr 11 9.9 0.019 0.028 2.695 4.622 mp_waitany 11748 13.9 2.716 4.616 2.716 4.616 mp_alltoall_i22 716 14.1 2.331 4.404 2.331 4.404 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.251 4.290 make_images_sizes 5014 15.6 0.007 0.008 2.015 4.021 mp_alltoall_i44 5014 16.6 2.008 4.014 2.008 4.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=199.403000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=904.545455, yerr=15.616795 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444712984576 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 4.320340E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.153495E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837893360 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58195. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 216.444 216.445 qs_mol_dyn_low 1 2.0 0.003 0.004 215.713 215.726 qs_forces 11 3.9 0.004 0.004 215.590 215.596 qs_energies 11 4.9 0.001 0.002 208.146 208.154 scf_env_do_scf 11 5.9 0.001 0.002 189.778 189.785 velocity_verlet 10 3.0 0.001 0.001 142.974 142.977 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.450 133.451 qs_scf_new_mos 116 7.6 0.001 0.001 92.783 93.059 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.782 93.058 ot_scf_mini 116 9.6 0.003 0.003 88.121 88.430 dbcsr_multiply_generic 2485 12.5 0.186 0.193 83.389 84.367 multiply_cannon 2485 13.5 0.538 0.574 55.712 59.112 init_scf_loop 11 6.9 0.000 0.000 56.176 56.177 multiply_cannon_loop 2485 14.5 1.176 1.198 51.692 54.019 prepare_preconditioner 11 7.9 0.000 0.000 51.844 51.874 make_preconditioner 11 8.9 0.000 0.000 51.844 51.874 make_full_inverse_cholesky 11 9.9 0.013 0.022 45.046 50.423 ot_mini 116 10.6 0.001 0.001 45.393 45.682 rebuild_ks_matrix 127 8.3 0.001 0.001 31.737 32.104 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 31.736 32.103 multiply_cannon_multrec 29820 15.5 13.960 19.139 26.130 30.715 mp_waitall_1 146592 16.7 20.281 30.541 20.281 30.541 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.585 28.916 qs_ot_get_p 127 10.4 0.001 0.001 28.494 28.784 qs_ot_get_derivative 116 11.6 0.002 0.002 25.745 26.050 qs_ot_p2m_diag 82 11.4 0.338 0.385 23.579 23.636 make_m2s 4970 13.5 0.094 0.099 22.617 23.485 make_images 4970 14.5 1.930 2.232 22.311 23.178 cp_dbcsr_syevd 82 12.4 0.005 0.006 22.057 22.060 cp_fm_cholesky_invert 11 10.9 21.819 21.828 21.819 21.828 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.947 19.555 apply_single 127 13.6 0.001 0.001 18.947 19.555 ot_diis_step 116 11.6 0.018 0.020 19.477 19.481 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.162 18.174 cp_fm_diag_elpa_base 82 14.4 17.002 17.386 18.152 18.163 cp_fm_upper_to_full 104 14.8 12.130 18.005 12.130 18.005 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.428 16.476 calculate_rho_elec 127 8.7 0.172 0.187 16.427 16.476 sum_up_and_integrate 127 10.3 0.139 0.150 16.282 16.307 integrate_v_rspace 127 11.3 0.004 0.004 16.144 16.174 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.365 15.110 make_images_data 4970 15.5 0.060 0.066 12.337 14.101 dbcsr_complete_redistribute 393 12.7 1.502 1.613 9.993 14.036 hybrid_alltoall_any 5155 16.4 0.521 2.199 10.837 12.762 multiply_cannon_sync_h2d 29820 15.5 11.530 12.388 11.530 12.388 copy_fm_to_dbcsr 208 11.6 0.001 0.002 8.315 12.380 dbcsr_mm_accdrv_process 61748 16.2 7.509 8.458 11.751 12.352 init_scf_run 11 5.9 0.000 0.001 12.250 12.252 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.250 12.251 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.844 11.080 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.775 10.714 cp_fm_cholesky_decompose 22 10.9 10.525 10.615 10.525 10.615 pw_transfer 1535 11.6 0.086 0.100 10.307 10.401 density_rs2pw 127 9.7 0.006 0.007 8.640 10.302 mp_alltoall_i22 712 14.1 6.065 10.195 6.065 10.195 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 10.082 10.182 wfi_extrapolate 11 7.9 0.001 0.001 8.731 8.732 fft_wrap_pw1pw2_140 519 13.2 1.542 1.575 8.583 8.686 rs_pw_transfer 1038 11.9 0.013 0.014 6.709 8.364 grid_integrate_task_list 127 12.3 7.394 7.997 7.394 7.997 fft3d_ps 1281 14.7 2.814 2.915 7.038 7.115 multiply_cannon_metrocomm4 24850 15.5 0.078 0.089 2.797 6.901 mp_alltoall_d11v 2401 14.1 6.009 6.756 6.009 6.756 calculate_dm_sparse 127 9.5 0.001 0.001 6.567 6.646 mp_irecv_dv 75445 16.2 2.656 6.646 2.656 6.646 potential_pw2rs 127 12.3 0.023 0.023 5.901 5.941 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.885 5.928 grid_collocate_task_list 127 9.7 5.099 5.871 5.099 5.871 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.937 5.021 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.595 4.702 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.534 4.599 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.496 4.498 mp_waitany 14840 13.9 2.691 4.354 2.691 4.354 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=216.445000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.363636, yerr=16.372220 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+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 6705500544 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 1.493053E+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 716108613552 ------------------------------------------------------------------------------- - - - 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 3949 58975. MP_Allreduce 10950 1171. MP_Sync 86 MP_Alltoall 1700 18828146. 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 0.049 0.068 217.097 217.097 qs_mol_dyn_low 1 2.0 0.007 0.007 215.476 216.320 qs_forces 11 3.9 0.004 0.005 215.289 215.293 qs_energies 11 4.9 0.001 0.002 207.184 207.191 scf_env_do_scf 11 5.9 0.004 0.049 187.982 187.985 velocity_verlet 10 3.0 0.001 0.001 140.838 140.842 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 138.504 138.506 qs_scf_new_mos 116 7.6 0.001 0.001 95.699 95.894 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.698 95.893 ot_scf_mini 116 9.6 0.003 0.004 90.815 90.865 dbcsr_multiply_generic 2485 12.5 0.184 0.197 81.789 82.346 multiply_cannon 2485 13.5 0.580 0.619 58.121 63.828 multiply_cannon_loop 2485 14.5 0.440 0.453 52.502 53.538 init_scf_loop 11 6.9 0.000 0.000 49.212 49.215 ot_mini 116 10.6 0.001 0.001 45.243 45.403 prepare_preconditioner 11 7.9 0.000 0.000 44.870 44.903 make_preconditioner 11 8.9 0.000 0.000 44.870 44.903 make_full_inverse_cholesky 11 9.9 0.017 0.027 42.506 42.883 mp_waitall_1 124680 16.7 31.472 39.537 31.472 39.537 rebuild_ks_matrix 127 8.3 0.001 0.001 32.614 32.701 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 32.614 32.701 qs_ot_get_p 127 10.4 0.001 0.001 31.541 31.710 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.510 29.587 cp_fm_cholesky_invert 11 10.9 27.209 27.217 27.209 27.217 qs_ot_p2m_diag 82 11.4 0.489 0.495 26.659 26.679 cp_dbcsr_syevd 82 12.4 0.005 0.005 25.144 25.148 qs_ot_get_derivative 116 11.6 0.002 0.002 24.345 24.397 make_m2s 4970 13.5 0.066 0.070 18.927 21.703 make_images 4970 14.5 2.272 2.776 18.621 21.398 cp_fm_diag_elpa 82 13.4 0.000 0.000 20.942 20.954 cp_fm_diag_elpa_base 82 14.4 20.593 20.765 20.929 20.939 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 13.620 20.924 ot_diis_step 116 11.6 0.020 0.020 20.761 20.762 multiply_cannon_multrec 9940 15.5 10.334 13.966 17.666 20.719 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 20.287 20.671 apply_single 127 13.6 0.001 0.001 20.286 20.671 qs_rho_update_rho_low 127 7.7 0.001 0.001 17.587 17.635 calculate_rho_elec 127 8.7 0.254 0.265 17.587 17.634 sum_up_and_integrate 127 10.3 0.180 0.190 17.179 17.223 integrate_v_rspace 127 11.3 0.004 0.004 16.999 17.052 make_images_data 4970 15.5 0.049 0.059 11.593 14.817 hybrid_alltoall_any 5155 16.4 0.821 3.604 11.017 13.823 init_scf_run 11 5.9 0.000 0.001 12.002 12.002 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.002 12.002 multiply_cannon_sync_h2d 9940 15.5 11.389 11.770 11.389 11.770 cp_fm_cholesky_decompose 22 10.9 11.523 11.643 11.523 11.643 pw_transfer 1535 11.6 0.086 0.095 11.299 11.334 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 11.075 11.115 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.008 10.041 density_rs2pw 127 9.7 0.006 0.006 8.729 9.633 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 6.179 9.484 fft_wrap_pw1pw2_140 519 13.2 1.903 1.940 9.348 9.382 mp_allgather_i34 2485 14.5 3.827 9.005 3.827 9.005 wfi_extrapolate 11 7.9 0.001 0.001 8.800 8.801 grid_integrate_task_list 127 12.3 7.713 8.144 7.713 8.144 mp_alltoall_d11v 2401 14.1 6.863 7.847 6.863 7.847 fft3d_ps 1281 14.7 2.755 2.853 7.573 7.631 dbcsr_mm_accdrv_process 20590 16.1 2.618 3.485 6.976 7.594 rs_pw_transfer 1038 11.9 0.012 0.013 6.221 7.143 dbcsr_complete_redistribute 393 12.7 2.098 2.146 6.301 6.854 calculate_dm_sparse 127 9.5 0.001 0.001 6.634 6.792 potential_pw2rs 127 12.3 0.026 0.026 6.138 6.160 grid_collocate_task_list 127 9.7 5.429 6.112 5.429 6.112 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.580 5.604 qs_energies_init_hamiltonians 11 5.9 0.006 0.011 5.356 5.357 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.523 4.590 copy_fm_to_dbcsr 208 11.6 0.001 0.002 4.021 4.474 copy_dbcsr_to_fm 185 11.7 0.004 0.004 4.278 4.385 mp_alltoall_z22v 1281 16.7 4.204 4.380 4.204 4.380 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=217.097000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1391.090909, yerr=39.699907 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 11.785519E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 1979552 0.0% 0.0% 100.0% average stack size 0.0 0.0 3438.3 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 3.167965E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101080 MPI messages size (bytes): total size 1.144901E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.326685E+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 45568 35366371328 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726591807936 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 58746. MP_Allreduce 11152 1501. MP_Sync 87 MP_Alltoall 1724 36993717. 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 0.028 0.047 347.894 347.895 qs_mol_dyn_low 1 2.0 0.003 0.003 347.161 347.174 qs_forces 11 3.9 0.004 0.004 347.040 347.044 qs_energies 11 4.9 0.002 0.005 337.066 337.080 scf_env_do_scf 11 5.9 0.001 0.002 312.317 312.324 velocity_verlet 10 3.0 0.001 0.001 248.832 248.843 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 168.807 168.808 init_scf_loop 11 6.9 0.000 0.000 143.206 143.209 prepare_preconditioner 11 7.9 0.000 0.000 137.690 137.710 make_preconditioner 11 8.9 0.000 0.000 137.690 137.710 make_full_inverse_cholesky 11 9.9 0.038 0.041 112.195 134.542 qs_scf_new_mos 118 7.6 0.001 0.001 111.165 111.439 qs_scf_loop_do_ot 118 8.6 0.001 0.001 111.164 111.438 ot_scf_mini 118 9.6 0.004 0.004 105.997 106.200 dbcsr_multiply_generic 2527 12.6 0.221 0.230 93.338 94.276 cp_fm_upper_to_full 105 14.8 54.031 78.397 54.031 78.397 multiply_cannon 2527 13.6 0.730 0.780 63.817 64.993 multiply_cannon_loop 2527 14.6 0.475 0.484 59.520 61.958 ot_mini 118 10.6 0.001 0.001 51.527 51.780 dbcsr_complete_redistribute 395 12.7 3.976 4.004 32.134 45.648 cp_fm_cholesky_invert 11 10.9 45.018 45.028 45.018 45.028 rebuild_ks_matrix 129 8.3 0.001 0.001 42.575 42.738 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 42.574 42.737 copy_fm_to_dbcsr 209 11.7 0.001 0.002 28.187 41.672 mp_waitall_1 104500 16.8 35.196 40.661 35.196 40.661 qs_ks_update_qs_env 129 7.6 0.001 0.001 39.169 39.314 transfer_fm_to_dbcsr 11 9.9 0.031 0.040 25.449 38.803 qs_ot_get_p 129 10.4 0.001 0.001 37.425 37.642 mp_alltoall_i22 718 14.1 23.130 36.676 23.130 36.676 qs_ot_p2m_diag 83 11.4 0.878 0.884 32.044 32.101 cp_dbcsr_syevd 83 12.4 0.006 0.006 29.946 29.949 qs_ot_get_derivative 118 11.6 0.002 0.002 29.714 29.905 cp_fm_diag_elpa 83 13.4 0.000 0.000 25.718 25.719 cp_fm_diag_elpa_base 83 14.4 21.014 22.771 25.710 25.711 make_m2s 5054 13.6 0.076 0.078 23.496 24.833 multiply_cannon_metrocomm3 10108 15.6 0.023 0.025 22.540 24.721 make_images 5054 14.6 3.799 3.884 23.009 24.349 qs_rho_update_rho_low 129 7.7 0.001 0.001 24.111 24.151 calculate_rho_elec 129 8.7 0.483 0.484 24.110 24.150 sum_up_and_integrate 129 10.3 0.323 0.329 22.477 22.554 integrate_v_rspace 129 11.3 0.004 0.004 22.153 22.231 ot_diis_step 118 11.6 0.022 0.023 21.706 21.708 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.711 21.138 apply_single 129 13.6 0.001 0.001 20.710 21.137 multiply_cannon_multrec 10108 15.6 10.709 12.694 18.479 18.591 multiply_cannon_sync_h2d 10108 15.6 15.787 15.804 15.787 15.804 make_images_data 5054 15.6 0.056 0.061 13.243 15.554 hybrid_alltoall_any 5240 16.5 1.309 3.062 12.804 14.983 pw_transfer 1559 11.6 0.094 0.095 14.709 14.738 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 14.470 14.491 init_scf_run 11 5.9 0.000 0.001 14.311 14.312 scf_env_initial_rho_setup 11 6.9 0.000 0.000 14.311 14.312 cp_fm_cholesky_decompose 22 10.9 13.042 13.058 13.042 13.058 mp_alltoall_d11v 2423 14.1 11.318 12.784 11.318 12.784 fft_wrap_pw1pw2_140 527 13.2 3.097 3.122 12.425 12.443 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.906 12.077 density_rs2pw 129 9.7 0.006 0.006 10.684 10.866 wfi_extrapolate 11 7.9 0.001 0.001 10.549 10.550 fft3d_ps 1301 14.7 2.869 2.876 9.511 9.549 dbcsr_mm_accdrv_process 20926 16.1 4.049 6.092 7.524 9.531 grid_integrate_task_list 129 12.3 8.698 8.901 8.698 8.901 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 8.134 8.138 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.107 7.188 calculate_dm_sparse 129 9.5 0.001 0.001 7.072 7.159 rs_scatter_matrices 140 9.7 3.733 4.729 6.903 7.115 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.888 6.961 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=347.895000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2876.909091, yerr=158.099195 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 1.259610E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 6219475. 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 0.033 0.050 85.358 85.359 qs_energies 1 2.0 0.000 0.000 84.614 84.624 ls_scf 1 3.0 0.000 0.000 83.726 83.737 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.626 72.787 multiply_cannon 111 7.7 0.018 0.023 55.877 57.109 multiply_cannon_loop 111 8.7 0.207 0.220 52.462 53.890 ls_scf_main 1 4.0 0.000 0.000 52.397 52.397 density_matrix_trs4 2 5.0 0.002 0.003 46.838 46.915 ls_scf_init_scf 1 4.0 0.000 0.001 28.287 28.288 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.153 27.209 mp_waitall_1 11031 10.9 22.588 26.063 22.588 26.063 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.028 25.045 multiply_cannon_multrec 2664 9.7 8.181 8.933 15.481 17.184 multiply_cannon_sync_h2d 2664 9.7 13.495 16.106 13.495 16.106 make_m2s 222 7.7 0.008 0.010 13.073 13.616 make_images 222 8.7 0.098 0.107 13.051 13.597 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.726 13.567 make_images_data 222 9.7 0.004 0.005 7.665 8.176 dbcsr_mm_accdrv_process 4760 10.4 0.517 0.621 6.916 7.836 hybrid_alltoall_any 227 10.6 0.216 1.835 6.592 7.711 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.526 7.610 dbcsr_mm_accdrv_process_sort 4760 11.4 6.200 7.051 6.200 7.051 calculate_norms 4752 9.8 5.517 6.124 5.517 6.124 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.026 5.143 mp_sum_l 887 5.1 3.133 4.608 3.133 4.608 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.071 3.801 mp_irecv_dv 6231 10.9 2.054 3.771 2.054 3.771 make_images_sizes 222 9.7 0.000 0.000 0.689 3.449 mp_alltoall_i44 222 10.7 0.688 3.449 0.688 3.449 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.392 3.438 arnoldi_extremal 4 6.8 0.000 0.000 3.236 3.263 arnoldi_normal_ev 4 7.8 0.001 0.002 3.236 3.263 build_subspace 16 8.4 0.009 0.012 3.145 3.148 ls_scf_post 1 4.0 0.000 0.000 3.042 3.053 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.903 dbcsr_special_finalize 555 9.7 0.005 0.006 2.368 2.775 dbcsr_merge_single_wm 555 10.7 0.461 0.583 2.359 2.766 make_images_pack 222 9.7 2.206 2.628 2.208 2.629 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.339 2.582 dbcsr_sort_data 658 11.4 2.157 2.506 2.157 2.506 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.464 2.071 2.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.337 2.409 buffer_matrices_ensure_size 222 8.7 1.759 2.109 1.759 2.109 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.794 1.795 rebuild_ks_matrix 3 7.3 0.000 0.000 1.785 1.786 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.785 1.786 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.359000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 2.060718E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.028 0.044 92.253 92.254 qs_energies 1 2.0 0.000 0.000 91.601 91.604 ls_scf 1 3.0 0.000 0.000 90.284 90.288 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.035 76.386 multiply_cannon 111 7.7 0.045 0.066 53.482 57.919 ls_scf_main 1 4.0 0.000 0.000 55.834 55.841 multiply_cannon_loop 111 8.7 0.116 0.123 50.200 53.695 density_matrix_trs4 2 5.0 0.002 0.003 50.028 50.223 ls_scf_init_scf 1 4.0 0.010 0.015 30.935 30.936 mp_waitall_1 9105 10.9 21.614 30.256 21.614 30.256 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.685 29.792 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.243 27.256 multiply_cannon_multrec 1332 9.7 13.167 16.810 22.364 27.096 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.949 21.069 make_m2s 222 7.7 0.006 0.007 15.670 16.392 make_images 222 8.7 1.574 1.953 15.640 16.363 dbcsr_mm_accdrv_process 4041 10.4 0.290 0.460 8.793 10.374 make_images_data 222 9.7 0.004 0.004 9.045 10.093 dbcsr_mm_accdrv_process_sort 4041 11.4 8.383 9.914 8.383 9.914 hybrid_alltoall_any 227 10.6 0.522 2.473 8.464 9.633 mp_sum_l 887 5.1 5.569 8.893 5.569 8.893 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.245 7.603 mp_irecv_dv 3311 11.0 3.225 7.542 3.225 7.542 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.304 7.011 calculate_norms 2376 9.8 6.015 6.733 6.015 6.733 multiply_cannon_sync_h2d 1332 9.7 4.784 5.855 4.784 5.855 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.053 5.213 arnoldi_extremal 4 6.8 0.000 0.000 4.740 4.759 arnoldi_normal_ev 4 7.8 0.001 0.005 4.740 4.759 build_subspace 16 8.4 0.014 0.021 4.483 4.486 ls_scf_post 1 4.0 0.000 0.000 3.515 3.520 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.190 3.423 ls_scf_store_result 1 5.0 0.000 0.000 3.212 3.339 dbcsr_matrix_vector_mult_local 304 10.0 2.767 3.251 2.769 3.252 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.248 2.786 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.665 2.744 mp_allgather_i34 111 8.7 0.954 2.492 0.954 2.492 make_images_pack 222 9.7 2.025 2.425 2.028 2.427 dbcsr_sort_data 436 11.2 1.845 2.054 1.845 2.054 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.893 1.896 rebuild_ks_matrix 3 7.3 0.000 0.000 1.879 1.882 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.879 1.882 dbcsr_data_new 4174 10.1 1.615 1.860 1.615 1.860 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=92.254000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1747.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 2.765713E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 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 0.030 0.048 95.067 95.068 qs_energies 1 2.0 0.000 0.000 94.315 94.318 ls_scf 1 3.0 0.000 0.000 92.907 92.911 dbcsr_multiply_generic 111 6.7 0.016 0.017 76.865 77.194 ls_scf_main 1 4.0 0.000 0.000 58.133 58.138 multiply_cannon 111 7.7 0.045 0.093 52.648 56.755 multiply_cannon_loop 111 8.7 0.100 0.105 49.070 53.231 density_matrix_trs4 2 5.0 0.002 0.003 51.975 52.175 mp_waitall_1 7281 11.0 23.946 34.377 23.946 34.377 ls_scf_init_scf 1 4.0 0.000 0.001 31.259 31.262 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.011 30.102 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.631 27.644 multiply_cannon_multrec 888 9.7 12.560 15.420 21.070 24.544 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.867 23.511 make_m2s 222 7.7 0.006 0.007 17.363 18.547 make_images 222 8.7 1.969 2.278 17.325 18.509 hybrid_alltoall_any 227 10.6 0.620 2.862 9.608 11.011 make_images_data 222 9.7 0.003 0.004 9.951 10.998 dbcsr_mm_accdrv_process 3754 10.4 0.243 0.426 8.032 9.226 dbcsr_mm_accdrv_process_sort 3754 11.4 7.658 8.800 7.658 8.800 mp_sum_l 887 5.1 5.291 8.637 5.291 8.637 multiply_cannon_sync_h2d 888 9.7 5.992 7.743 5.992 7.743 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.450 6.931 mp_irecv_dv 2335 11.1 2.435 6.892 2.435 6.892 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.102 6.883 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.742 6.725 arnoldi_extremal 4 6.8 0.000 0.000 5.537 5.552 arnoldi_normal_ev 4 7.8 0.001 0.004 5.537 5.552 build_subspace 16 8.4 0.014 0.020 5.221 5.229 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.937 5.151 calculate_norms 1584 9.8 4.323 4.755 4.323 4.755 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.658 3.976 mp_allgather_i34 111 8.7 1.406 3.841 1.406 3.841 dbcsr_matrix_vector_mult_local 304 10.0 3.027 3.606 3.029 3.609 ls_scf_post 1 4.0 0.000 0.000 3.516 3.520 ls_scf_store_result 1 5.0 0.000 0.000 3.248 3.336 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.969 3.072 make_images_sizes 222 9.7 0.000 0.000 1.105 2.316 mp_alltoall_i44 222 10.7 1.104 2.315 1.104 2.315 dbcsr_sort_data 325 11.1 1.883 2.162 1.883 2.162 make_images_pack 222 9.7 1.806 2.071 1.809 2.075 dbcsr_data_release 9322 10.9 1.315 2.046 1.315 2.046 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.975 1.977 rebuild_ks_matrix 3 7.3 0.000 0.000 1.957 1.959 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.957 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.068000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2194.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 3.346772E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.041 0.050 104.764 104.765 qs_energies 1 2.0 0.000 0.000 103.772 103.777 ls_scf 1 3.0 0.000 0.000 102.123 102.130 dbcsr_multiply_generic 111 6.7 0.017 0.017 85.272 85.527 multiply_cannon 111 7.7 0.048 0.113 58.020 62.824 ls_scf_main 1 4.0 0.000 0.000 59.645 59.646 multiply_cannon_loop 111 8.7 0.115 0.127 52.954 56.396 density_matrix_trs4 2 5.0 0.002 0.003 53.288 53.419 ls_scf_init_scf 1 4.0 0.000 0.001 39.180 39.182 ls_scf_init_matrix_S 1 5.0 0.000 0.000 37.940 38.004 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 35.448 35.460 mp_waitall_1 6369 11.0 24.238 35.027 24.238 35.027 multiply_cannon_multrec 1332 9.7 14.129 17.361 21.946 24.512 make_m2s 222 7.7 0.007 0.008 21.305 22.740 make_images 222 8.7 3.126 3.593 21.255 22.692 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 10.399 21.273 make_images_data 222 9.7 0.004 0.004 11.945 13.485 hybrid_alltoall_any 227 10.6 0.792 3.756 11.365 12.963 dbcsr_mm_accdrv_process 3641 10.4 0.204 0.378 7.464 8.975 dbcsr_mm_accdrv_process_sort 3641 11.4 7.091 8.569 7.091 8.569 mp_sum_l 887 5.1 4.377 8.091 4.377 8.091 compute_matrix_preconditioner 1 6.0 0.001 0.001 6.992 6.998 acc_transpose_blocks 1332 9.7 0.007 0.007 5.366 6.422 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.350 6.410 acc_transpose_blocks_kernels 1332 10.7 0.017 0.018 5.305 6.361 jit_kernel_transpose 1 13.0 5.289 6.345 5.289 6.345 multiply_cannon_sync_h2d 1332 9.7 5.513 6.065 5.513 6.065 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.094 6.017 mp_irecv_dv 3229 10.9 2.072 5.940 2.072 5.940 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.711 5.618 arnoldi_extremal 4 6.8 0.000 0.000 5.571 5.585 arnoldi_normal_ev 4 7.8 0.001 0.005 5.571 5.585 build_subspace 16 8.4 0.014 0.021 5.228 5.237 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.632 4.809 calculate_norms 2376 9.8 4.192 4.506 4.192 4.506 mp_allgather_i34 111 8.7 2.171 4.444 2.171 4.444 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.750 4.059 dbcsr_matrix_vector_mult_local 304 10.0 3.196 3.689 3.199 3.691 dbcsr_sort_data 658 11.4 3.104 3.315 3.104 3.315 ls_scf_post 1 4.0 0.000 0.000 3.298 3.303 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.198 3.244 dbcsr_special_finalize 555 9.7 0.006 0.007 2.855 3.107 ls_scf_store_result 1 5.0 0.000 0.000 3.021 3.100 dbcsr_merge_single_wm 555 10.7 0.536 0.649 2.846 3.099 dbcsr_data_release 10477 10.7 1.568 2.378 1.568 2.378 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=104.765000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2741.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 4.687061E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 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 0.041 0.057 99.842 99.842 qs_energies 1 2.0 0.000 0.000 99.051 99.056 ls_scf 1 3.0 0.000 0.000 97.114 97.125 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.814 78.012 ls_scf_main 1 4.0 0.000 0.000 62.322 62.323 multiply_cannon 111 7.7 0.079 0.168 54.809 59.876 density_matrix_trs4 2 5.0 0.002 0.003 54.919 55.020 multiply_cannon_loop 111 8.7 0.069 0.077 50.256 51.858 mp_waitall_1 5436 11.0 26.400 32.271 26.400 32.271 ls_scf_init_scf 1 4.0 0.000 0.001 31.143 31.148 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.809 29.843 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.636 27.643 multiply_cannon_multrec 444 9.7 13.933 16.394 20.941 23.710 make_m2s 222 7.7 0.004 0.005 18.091 20.664 make_images 222 8.7 3.713 4.388 18.029 20.605 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.333 15.573 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.631 14.041 make_images_data 222 9.7 0.003 0.004 10.224 12.784 hybrid_alltoall_any 227 10.6 0.787 3.763 9.898 12.510 multiply_cannon_sync_h2d 444 9.7 6.533 8.711 6.533 8.711 dbcsr_mm_accdrv_process 3003 10.4 0.200 0.343 6.711 7.826 dbcsr_mm_accdrv_process_sort 3003 11.4 6.394 7.482 6.394 7.482 mp_allgather_i34 111 8.7 2.791 7.016 2.791 7.016 arnoldi_extremal 4 6.8 0.000 0.000 6.217 6.224 arnoldi_normal_ev 4 7.8 0.001 0.004 6.217 6.224 build_subspace 16 8.4 0.015 0.020 5.834 5.844 mp_sum_l 887 5.1 2.968 5.238 2.968 5.238 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.699 4.814 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.393 4.556 dbcsr_matrix_vector_mult_local 304 10.0 3.701 4.166 3.703 4.168 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.618 3.949 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.021 3.931 mp_irecv_dv 1241 11.2 1.600 3.919 1.600 3.919 make_images_sizes 222 9.7 0.000 0.000 1.238 3.882 mp_alltoall_i44 222 10.7 1.237 3.881 1.237 3.881 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.713 3.794 calculate_norms 792 9.8 3.553 3.702 3.553 3.702 ls_scf_post 1 4.0 0.000 0.000 3.649 3.654 ls_scf_store_result 1 5.0 0.000 0.000 3.428 3.471 dbcsr_finalize 304 7.8 0.062 0.078 2.198 2.283 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.163 2.164 rebuild_ks_matrix 3 7.3 0.000 0.000 2.130 2.132 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 2.130 2.132 dbcsr_merge_all 275 8.9 0.474 0.526 2.049 2.122 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.842000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3632.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 8.762573E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.083 0.102 109.808 109.809 qs_energies 1 2.0 0.000 0.000 108.152 108.164 ls_scf 1 3.0 0.000 0.000 105.192 105.204 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.987 78.086 ls_scf_main 1 4.0 0.000 0.000 66.721 66.723 density_matrix_trs4 2 5.0 0.002 0.003 57.264 57.317 multiply_cannon 111 7.7 0.174 0.301 50.288 52.250 multiply_cannon_loop 111 8.7 0.067 0.069 46.760 47.652 ls_scf_init_scf 1 4.0 0.001 0.003 34.727 34.728 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.072 33.091 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.248 30.260 mp_waitall_1 4527 11.1 22.750 26.346 22.750 26.346 make_m2s 222 7.7 0.005 0.005 24.060 25.094 make_images 222 8.7 4.580 4.965 23.954 24.986 multiply_cannon_multrec 444 9.7 17.885 18.703 22.469 23.064 hybrid_alltoall_any 227 10.6 1.662 3.624 12.983 16.102 make_images_data 222 9.7 0.003 0.003 13.306 15.773 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.794 11.419 multiply_cannon_sync_h2d 444 9.7 8.843 8.880 8.843 8.880 arnoldi_extremal 4 6.8 0.000 0.000 7.856 7.864 arnoldi_normal_ev 4 7.8 0.002 0.008 7.856 7.864 build_subspace 16 8.4 0.025 0.036 7.300 7.313 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.732 5.782 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.355 5.448 dbcsr_matrix_vector_mult_local 304 10.0 5.039 5.341 5.042 5.343 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.053 5.296 dbcsr_mm_accdrv_process 1814 10.4 0.207 0.322 4.412 4.547 dbcsr_mm_accdrv_process_sort 1814 11.4 4.114 4.244 4.114 4.244 ls_scf_post 1 4.0 0.000 0.000 3.743 3.755 make_images_sizes 222 9.7 0.000 0.000 1.432 3.684 mp_alltoall_i44 222 10.7 1.431 3.684 1.431 3.684 mp_allgather_i34 111 8.7 1.149 3.570 1.149 3.570 ls_scf_store_result 1 5.0 0.000 0.000 3.487 3.499 calculate_norms 792 9.8 3.243 3.284 3.243 3.284 dbcsr_finalize 304 7.8 0.082 0.089 3.079 3.129 dbcsr_complete_redistribute 5 7.6 1.433 1.480 2.818 2.970 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.930 2.930 dbcsr_merge_all 275 8.9 0.888 0.913 2.864 2.908 dbcsr_data_release 12724 10.6 2.327 2.896 2.327 2.896 matrix_ls_to_qs 2 6.0 0.000 0.000 2.420 2.579 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.561 2.562 dbcsr_sort_data 325 11.1 2.445 2.507 2.445 2.507 rebuild_ks_matrix 3 7.3 0.000 0.000 2.495 2.496 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.495 2.496 dbcsr_new_transposed 4 7.5 0.243 0.253 2.298 2.315 mp_alltoall_d11v 48 9.2 2.150 2.236 2.150 2.236 dbcsr_frobenius_norm 74 6.6 2.057 2.131 2.193 2.229 dbcsr_add_d 103 6.2 0.000 0.000 2.131 2.205 dbcsr_add_anytype 103 7.2 0.859 0.891 2.131 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.809000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6926.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/6a8d3cbcaf5964e310aac54075de259cf02d3600_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 585.822208E+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 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 811481009. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.066 0.244 330.867 330.868 qs_mol_dyn_low 1 2.0 0.011 0.476 329.092 329.130 qs_forces 5 3.8 0.005 0.048 327.811 327.815 qs_energies 5 4.8 0.004 0.118 323.996 324.044 scf_env_do_scf 5 5.8 0.003 0.064 301.378 301.382 scf_env_do_scf_inner_loop 105 6.6 0.004 0.147 257.792 257.796 qs_scf_new_mos 105 7.6 0.000 0.001 201.835 202.302 qs_scf_loop_do_ot 105 8.6 0.001 0.014 201.834 202.301 ot_scf_mini 105 9.6 0.003 0.007 191.245 191.623 dbcsr_multiply_generic 1445 12.2 0.129 0.200 149.276 150.985 multiply_cannon 1445 13.2 0.276 0.321 124.712 129.502 velocity_verlet 4 3.0 0.004 0.122 129.289 129.293 multiply_cannon_loop 1445 14.2 2.372 2.490 121.416 125.853 qs_ot_get_p 112 10.4 0.001 0.002 93.553 93.954 qs_ot_p2m_diag 40 11.0 0.020 0.031 80.022 80.108 cp_dbcsr_syevd 40 12.0 0.002 0.003 75.906 75.910 cp_fm_syevd 40 13.0 0.000 0.002 66.798 66.996 ot_mini 105 10.6 0.001 0.008 66.092 66.289 cp_fm_redistribute_end 40 14.0 30.420 60.683 30.431 60.689 cp_fm_syevd_base 40 14.0 30.233 60.491 30.233 60.491 mp_waitall_1 488190 16.1 44.726 58.595 44.726 58.595 multiply_cannon_metrocomm3 69360 15.2 0.192 0.203 29.677 45.653 qs_ot_get_derivative 55 11.6 0.001 0.010 44.161 44.477 multiply_cannon_multrec 69360 15.2 30.639 36.027 38.897 44.386 init_scf_loop 7 6.6 0.002 0.091 43.500 43.508 rebuild_ks_matrix 110 8.4 0.000 0.006 36.200 36.448 qs_ks_build_kohn_sham_matrix 110 9.4 0.015 0.250 36.199 36.447 prepare_preconditioner 7 7.6 0.000 0.003 36.082 36.147 make_preconditioner 7 8.6 0.001 0.039 36.082 36.147 qs_ks_update_qs_env 112 7.6 0.001 0.011 33.392 33.617 multiply_cannon_sync_h2d 69360 15.2 29.064 33.573 29.064 33.573 qs_rho_update_rho_low 110 7.6 0.001 0.002 27.721 28.057 calculate_rho_elec 110 8.6 0.030 0.037 27.720 28.056 make_full_inverse_cholesky 7 9.6 0.000 0.000 25.546 25.611 rs_pw_transfer 690 11.5 0.011 0.020 23.064 24.323 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.175 23.455 apply_single 62 13.6 0.000 0.000 23.175 23.455 density_rs2pw 110 9.6 0.006 0.008 20.703 21.933 ot_new_cg_direction 55 11.6 0.001 0.003 21.179 21.182 init_scf_run 5 5.8 0.000 0.018 19.249 19.250 scf_env_initial_rho_setup 5 6.8 0.000 0.005 19.249 19.250 cp_fm_cholesky_invert 7 10.6 17.431 17.447 17.431 17.447 qs_ot_get_orbitals 105 10.6 0.001 0.001 16.261 16.662 pw_transfer 1645 12.4 0.085 0.120 15.457 15.732 mp_sum_l 4764 12.2 14.287 15.715 14.287 15.715 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 15.313 15.596 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.189 15.387 multiply_cannon_metrocomm1 69360 15.2 0.088 0.095 6.716 14.557 sum_up_and_integrate 60 10.3 0.029 0.095 13.313 13.331 integrate_v_rspace 60 11.3 0.002 0.029 13.284 13.304 check_diag 80 13.5 8.593 8.958 13.042 13.253 calculate_first_density_matrix 1 7.0 0.000 0.010 13.174 13.191 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.027 13.019 13.038 calculate_dm_sparse 110 9.5 0.000 0.001 12.733 12.974 fft_wrap_pw1pw2_240 915 15.0 1.212 1.304 12.608 12.850 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 12.660 12.753 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 12.373 12.440 acc_transpose_blocks 69360 15.2 0.356 0.374 11.770 12.427 qs_vxc_create 110 10.4 0.002 0.012 12.077 12.126 fft3d_pb 915 16.0 2.378 2.650 10.654 10.993 make_m2s 2890 13.2 0.080 0.087 9.931 10.678 make_images 2890 14.2 0.240 0.262 9.821 10.568 acc_transpose_blocks_kernels 69360 16.2 0.862 0.909 9.847 10.400 make_full_single_inverse 7 9.6 0.002 0.061 10.064 10.131 mp_sendrecv_dv 168740 12.6 9.416 9.580 9.416 9.580 rs_pw_transfer_RS2PW_30 110 11.6 1.584 1.657 9.131 9.564 dbcsr_mm_accdrv_process 154766 15.8 4.075 4.246 8.135 9.520 jit_kernel_transpose 5 15.0 8.984 9.506 8.984 9.506 potential_pw2rs 60 12.3 0.003 0.003 8.823 8.907 mp_alltoall_z22v 2340 17.7 7.882 8.562 7.882 8.562 xc_rho_set_and_dset_create 110 12.4 0.077 0.106 8.074 8.336 xc_vxc_pw_create 60 11.3 0.039 0.053 8.171 8.220 cp_fm_cholesky_decompose 14 10.2 7.713 7.725 7.713 7.725 xc_pw_derive 510 13.4 0.006 0.007 7.535 7.606 mp_alltoall_d11v 1300 13.8 5.898 6.792 5.898 6.792 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=330.868000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.800000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 6a8d3cbcaf5964e310aac54075de259cf02d3600 Summary: empty Status: OK