=== 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: 71e3cc1810919009e06baaab3d678537f35e02eb ################# 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 2.6.2, ELPA 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, 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 (26.10.2022) # # \ 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 --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/01 job id: 43262660 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/02 job id: 43262661 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/03 job id: 43262662 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/04 job id: 43262664 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/05 job id: 43262665 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/06 job id: 43262666 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/07 job id: 43262667 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/08 job id: 43262668 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/09 job id: 43262669 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/10 job id: 43262670 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/11 job id: 43262671 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/12 job id: 43262672 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/13 job id: 43262673 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/14 job id: 43262674 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/15 job id: 43262675 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/16 job id: 43262676 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/17 job id: 43262677 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/18 job id: 43262679 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/19 job id: 43262680 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/20 job id: 43262681 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/21 job id: 43262683 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/22 job id: 43262686 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/23 job id: 43262688 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/24 job id: 43262689 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/25 job id: 43262690 --- 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/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/26 job id: 43262691 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 344 9. 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 0.035 134.281 134.282 farming_run 1 2.0 133.676 133.677 134.251 134.255 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463501E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 MP_comm_split 8 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 0.013 0.070 116.263 116.306 qs_energies 1 2.0 0.000 0.000 116.033 116.034 mp2_main 1 3.0 0.000 0.000 114.180 114.181 mp2_gpw_main 1 4.0 0.019 0.026 113.343 113.345 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.841 94.222 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.534 55.917 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.169 41.785 47.055 get_2c_integrals 1 6.0 0.000 0.001 37.439 38.133 integrate_v_rspace 273 8.0 0.439 0.452 25.181 30.206 pw_transfer 6555 10.6 0.370 0.386 27.478 28.422 fft_wrap_pw1pw2 5465 11.4 0.044 0.048 26.112 26.923 grid_integrate_task_list 273 9.0 20.987 26.443 20.987 26.443 fft_wrap_pw1pw2_100 2178 12.4 1.210 1.423 23.673 24.470 compute_2c_integrals 1 7.0 0.002 0.003 19.962 19.963 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.981 19.696 mp2_eri_2c_integrate_gpw 1 9.0 2.351 2.411 18.978 19.693 rpa_ri_compute_en 1 5.0 0.000 0.000 19.396 19.678 cp_fm_cholesky_decompose 12 8.2 17.412 18.134 17.412 18.134 cholesky_decomp 1 7.0 0.000 0.000 16.323 17.037 fft3d_s 5443 13.4 16.240 16.819 16.262 16.840 ao_to_mo_and_store_B_mult_1 272 7.0 10.848 15.582 10.848 15.582 calculate_wavefunction 272 8.0 5.375 5.528 12.514 13.112 rpa_num_int 1 6.0 0.001 0.011 10.985 10.994 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.898 10.915 calc_mat_Q 8 8.0 0.000 0.000 9.760 9.852 contract_S_to_Q 8 9.0 0.000 0.000 9.182 9.271 parallel_gemm_fm 14 9.1 0.000 0.000 8.773 8.846 parallel_gemm_fm_cosma 14 10.1 8.773 8.846 8.773 8.846 calc_potential_gpw 544 9.5 0.005 0.006 8.288 8.744 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.279 8.700 potential_pw2rs 545 10.0 0.107 0.109 7.729 8.463 create_integ_mat 1 6.0 0.028 0.040 7.934 7.943 collocate_single_gaussian 272 10.0 0.040 0.043 7.529 7.913 array2fm 1 7.0 0.000 0.000 6.768 7.368 pw_scatter_s 2720 13.7 4.427 4.702 4.427 4.702 pw_gather_s 2722 13.2 3.862 4.232 3.862 4.232 array2fm_buffer_send 1 8.0 3.008 3.145 3.008 3.145 pw_poisson_solve 545 10.5 1.115 1.159 2.192 2.379 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=113.343426, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2734.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 344 10. 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 0.027 0.038 397.448 397.449 farming_run 1 2.0 396.671 396.687 397.411 397.414 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223905E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 23734187. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 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 0.042 210.637 210.637 qs_energies 1 2.0 0.000 0.000 210.412 210.429 scf_env_do_scf 1 3.0 0.000 0.000 106.516 106.516 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.673 105.681 rebuild_ks_matrix 4 6.0 0.000 0.000 105.672 105.679 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 105.672 105.679 hfx_ks_matrix 4 8.0 0.001 0.001 105.299 105.302 integrate_four_center 4 9.0 0.143 0.460 105.298 105.301 mp2_main 1 3.0 0.000 0.000 103.606 103.624 mp2_gpw_main 1 4.0 0.035 0.055 102.768 102.791 integrate_four_center_main 4 10.0 0.070 0.595 96.653 99.665 integrate_four_center_bin 263 11.0 96.583 99.253 96.583 99.253 init_scf_loop 1 4.0 0.000 0.000 92.238 92.238 mp2_ri_gpw_compute_in 1 5.0 0.072 0.152 75.494 76.822 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.675 56.010 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.159 42.302 47.343 integrate_v_rspace 95 8.0 0.398 0.561 28.684 33.716 pw_transfer 2240 10.6 0.143 0.168 29.916 30.385 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.921 29.400 grid_integrate_task_list 95 9.0 23.981 29.145 23.981 29.145 mp2_ri_gpw_compute_en 1 5.0 0.064 0.083 27.096 28.996 ao_to_mo_and_store_B_mult_1 91 7.0 10.679 27.547 10.679 27.547 fft_wrap_pw1pw2_100 730 12.4 1.288 1.477 26.656 27.088 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.856 2.069 25.115 25.126 get_2c_integrals 1 6.0 0.001 0.011 20.709 20.745 compute_2c_integrals 1 7.0 0.028 0.307 19.699 19.705 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.899 19.188 mp2_eri_2c_integrate_gpw 1 9.0 1.728 1.876 18.897 19.187 fft3d_s 1823 13.4 18.437 18.788 18.450 18.801 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.277 14.277 calculate_wavefunction 91 8.0 2.009 2.036 9.735 10.001 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.579 8.802 9.239 potential_pw2rs 186 10.0 0.034 0.036 8.633 9.166 local_gemm 172 8.0 8.246 8.661 8.246 8.661 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.265 8.612 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.514 8.078 8.479 calc_potential_gpw 182 9.5 0.002 0.002 7.930 8.248 collocate_single_gaussian 91 10.0 0.017 0.022 7.901 8.106 mp_sync 38 10.4 3.329 6.591 3.329 6.591 mp_sendrecv_dm3 2068 8.0 6.112 6.524 6.112 6.524 mp2_ri_gpw_compute_en_ener 172 7.0 6.334 6.410 6.334 6.410 pw_gather_s 912 13.2 4.900 5.329 4.900 5.329 pw_scatter_s 910 13.7 3.929 4.237 3.929 4.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.778015, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.158016E+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 10249 271. MP_Sync 580 MP_Alltoall 2083 527829. MP_ISendRecv 45220 5520. MP_Wait 60486 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 0.021 0.035 52.314 52.316 qs_mol_dyn_low 1 2.0 0.003 0.005 52.069 52.076 qs_forces 11 3.9 0.002 0.002 52.007 52.007 qs_energies 11 4.9 0.002 0.009 50.538 50.549 scf_env_do_scf 11 5.9 0.000 0.001 43.694 43.694 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 41.646 41.647 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.052 34.496 qs_scf_new_mos 108 7.5 0.000 0.001 31.699 32.009 qs_scf_loop_do_ot 108 8.5 0.001 0.001 31.699 32.008 ot_scf_mini 108 9.5 0.002 0.003 30.053 30.273 multiply_cannon 2286 13.5 0.182 0.192 26.619 28.347 multiply_cannon_loop 2286 14.5 1.500 1.570 25.920 27.684 velocity_verlet 10 3.0 0.002 0.012 25.498 25.499 ot_mini 108 10.5 0.001 0.001 19.138 19.394 qs_ot_get_derivative 108 11.5 0.001 0.001 16.155 16.336 mp_waitall_1 267858 16.1 8.782 15.144 8.782 15.144 multiply_cannon_metrocomm3 54864 15.5 0.066 0.071 5.988 13.310 multiply_cannon_multrec 54864 15.5 4.201 6.483 8.195 11.764 rebuild_ks_matrix 119 8.3 0.000 0.000 7.841 7.975 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.014 7.840 7.975 multiply_cannon_sync_h2d 54864 15.5 5.869 7.728 5.869 7.728 mp_sum_l 7207 12.9 5.477 7.187 5.477 7.187 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.896 7.022 qs_ot_get_p 119 10.4 0.001 0.001 6.298 6.628 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.434 5.868 init_scf_run 11 5.9 0.000 0.001 5.598 5.599 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.598 5.599 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.442 5.591 dbcsr_mm_accdrv_process 76910 16.1 1.187 1.836 3.917 5.406 sum_up_and_integrate 119 10.3 0.012 0.014 4.495 4.505 integrate_v_rspace 119 11.3 0.002 0.002 4.483 4.495 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.074 4.161 calculate_rho_elec 119 8.7 0.011 0.016 4.074 4.160 calculate_dm_sparse 119 9.5 0.000 0.000 3.591 3.725 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.487 3.558 jit_kernel_multiply 13 15.8 2.667 3.477 2.667 3.477 calculate_first_density_matrix 1 7.0 0.000 0.001 3.460 3.471 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 1.897 3.423 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.891 3.084 apply_single 119 13.6 0.000 0.000 2.891 3.084 rs_pw_transfer 974 11.9 0.011 0.012 2.792 2.911 ot_diis_step 108 11.5 0.006 0.006 2.681 2.682 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.632 2.632 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.447 2.527 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.481 2.483 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.410 2.410 cp_fm_redistribute_end 50 14.0 2.188 2.389 2.192 2.390 cp_fm_diag_elpa_base 50 14.0 0.196 2.352 0.197 2.361 density_rs2pw 119 9.7 0.004 0.004 2.208 2.313 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.215 2.279 acc_transpose_blocks 54864 15.5 0.233 0.249 1.774 2.187 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.106 2.128 grid_integrate_task_list 119 12.3 2.024 2.112 2.024 2.112 wfi_extrapolate 11 7.9 0.001 0.001 2.070 2.070 init_scf_loop 11 6.9 0.001 0.005 2.032 2.033 mp_sum_d 4125 12.0 1.388 2.015 1.388 2.015 potential_pw2rs 119 12.3 0.004 0.004 1.857 1.881 pw_transfer 1439 11.6 0.051 0.055 1.665 1.748 make_m2s 4572 13.5 0.054 0.056 1.648 1.701 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.591 1.677 make_images 4572 14.5 0.133 0.138 1.565 1.618 mp_waitany 12084 13.8 1.263 1.464 1.263 1.464 fft3d_ps 1201 14.6 0.357 0.461 1.369 1.449 mp_alltoall_d11v 2130 13.8 1.272 1.434 1.272 1.434 grid_collocate_task_list 119 9.7 1.290 1.373 1.290 1.373 fft_wrap_pw1pw2_140 487 13.2 0.080 0.092 1.229 1.314 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.770 1.178 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.316000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.272727, yerr=0.962091 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.009728E+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 10226 305. MP_Sync 104 MP_Alltoall 2060 1302041. MP_ISendRecv 33558 37093. MP_Wait 40318 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 0.039 0.058 39.884 39.887 qs_mol_dyn_low 1 2.0 0.003 0.006 39.472 39.479 qs_forces 11 3.9 0.002 0.002 38.950 38.952 qs_energies 11 4.9 0.003 0.007 37.258 37.262 scf_env_do_scf 11 5.9 0.001 0.002 31.409 31.409 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 28.899 28.900 dbcsr_multiply_generic 2286 12.5 0.101 0.107 22.005 22.398 qs_scf_new_mos 108 7.5 0.001 0.001 19.944 20.193 qs_scf_loop_do_ot 108 8.5 0.001 0.002 19.943 20.193 ot_scf_mini 108 9.5 0.003 0.004 19.041 19.221 multiply_cannon 2286 13.5 0.208 0.217 16.981 18.533 velocity_verlet 10 3.0 0.001 0.002 18.202 18.203 multiply_cannon_loop 2286 14.5 0.903 0.973 15.858 17.318 ot_mini 108 10.5 0.001 0.001 11.782 12.020 mp_waitall_1 217478 16.2 6.259 11.477 6.259 11.477 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.286 9.704 qs_ot_get_derivative 108 11.5 0.001 0.002 9.321 9.502 multiply_cannon_multrec 27432 15.5 1.956 4.480 6.248 9.212 rebuild_ks_matrix 119 8.3 0.000 0.000 7.148 7.289 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.147 7.288 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.300 6.427 dbcsr_mm_accdrv_process 47894 16.0 3.269 5.304 4.223 6.288 qs_ot_get_p 119 10.4 0.001 0.001 4.364 4.590 init_scf_run 11 5.9 0.000 0.001 4.578 4.579 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.578 4.579 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.601 4.425 sum_up_and_integrate 119 10.3 0.024 0.027 4.167 4.175 integrate_v_rspace 119 11.3 0.002 0.002 4.143 4.152 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.025 4.126 apply_single 119 13.6 0.000 0.000 3.025 4.126 mp_sum_l 7207 12.9 2.063 4.066 2.063 4.066 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.629 3.668 calculate_rho_elec 119 8.7 0.021 0.024 3.628 3.667 calculate_first_density_matrix 1 7.0 0.000 0.002 3.044 3.046 calculate_dm_sparse 119 9.5 0.000 0.000 2.735 2.804 multiply_cannon_sync_h2d 27432 15.5 2.175 2.802 2.175 2.802 make_m2s 4572 13.5 0.053 0.055 2.518 2.744 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.712 2.732 rs_pw_transfer 974 11.9 0.009 0.010 2.575 2.661 make_images 4572 14.5 0.201 0.236 2.429 2.653 jit_kernel_multiply 10 16.2 0.901 2.582 0.901 2.582 init_scf_loop 11 6.9 0.001 0.003 2.486 2.490 ot_diis_step 108 11.5 0.010 0.011 2.408 2.409 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.270 2.271 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.162 2.255 density_rs2pw 119 9.7 0.004 0.004 1.984 2.071 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.941 1.950 grid_integrate_task_list 119 12.3 1.840 1.931 1.840 1.931 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.923 1.923 potential_pw2rs 119 12.3 0.006 0.006 1.905 1.919 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.914 1.916 cp_fm_redistribute_end 50 14.0 1.579 1.895 1.583 1.896 cp_fm_diag_elpa_base 50 14.0 0.305 1.843 0.312 1.874 pw_transfer 1439 11.6 0.063 0.067 1.794 1.824 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.704 1.736 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.686 1.726 acc_transpose_blocks 27432 15.5 0.111 0.115 1.289 1.592 prepare_preconditioner 11 7.9 0.000 0.000 1.554 1.582 make_preconditioner 11 8.9 0.000 0.001 1.554 1.582 make_images_data 4572 15.5 0.045 0.052 1.154 1.573 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.455 1.513 wfi_extrapolate 11 7.9 0.001 0.001 1.484 1.484 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.009 1.461 fft3d_ps 1201 14.6 0.499 0.553 1.413 1.441 fft_wrap_pw1pw2_140 487 13.2 0.075 0.084 1.325 1.357 mp_alltoall_d11v 2130 13.8 1.224 1.332 1.224 1.332 mp_allgather_i34 2286 14.5 0.567 1.332 0.567 1.332 grid_collocate_task_list 119 9.7 1.242 1.331 1.242 1.331 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.175 1.225 mp_sum_d 4125 12.0 0.609 1.054 0.609 1.054 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.990 0.992 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.751 0.961 multiply_cannon_metrocomm1 27432 15.5 0.031 0.034 0.383 0.926 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.904 0.918 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.887000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=463.363636, yerr=1.553455 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.174464E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 MP_comm_split 50 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 0.049 0.075 34.249 34.251 qs_mol_dyn_low 1 2.0 0.003 0.004 33.815 33.823 qs_forces 11 3.9 0.001 0.002 33.757 33.759 qs_energies 11 4.9 0.004 0.007 32.162 32.165 scf_env_do_scf 11 5.9 0.001 0.002 26.713 26.714 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 24.075 24.078 dbcsr_multiply_generic 2286 12.5 0.094 0.097 17.656 17.771 velocity_verlet 10 3.0 0.001 0.001 15.798 15.799 qs_scf_new_mos 108 7.5 0.001 0.001 15.703 15.726 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.702 15.725 ot_scf_mini 108 9.5 0.003 0.004 14.970 14.991 multiply_cannon 2286 13.5 0.195 0.201 14.169 14.885 multiply_cannon_loop 2286 14.5 0.638 0.667 13.332 14.044 ot_mini 108 10.5 0.001 0.001 9.319 9.339 qs_ot_get_derivative 108 11.5 0.001 0.001 7.776 7.795 multiply_cannon_multrec 18288 15.5 2.012 3.112 7.121 7.691 rebuild_ks_matrix 119 8.3 0.000 0.000 6.350 6.369 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.022 6.349 6.369 dbcsr_mm_accdrv_process 38222 16.0 4.273 6.023 5.025 6.226 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.603 5.618 mp_waitall_1 169478 16.3 3.526 5.006 3.526 5.006 init_scf_run 11 5.9 0.001 0.001 4.239 4.240 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.239 4.240 sum_up_and_integrate 119 10.3 0.031 0.032 3.960 3.965 integrate_v_rspace 119 11.3 0.002 0.002 3.929 3.935 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.831 3.552 qs_ot_get_p 119 10.4 0.001 0.001 3.482 3.501 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.268 3.279 calculate_rho_elec 119 8.7 0.030 0.031 3.267 3.279 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.646 3.103 calculate_first_density_matrix 1 7.0 0.002 0.006 2.988 2.990 init_scf_loop 11 6.9 0.002 0.005 2.619 2.625 calculate_dm_sparse 119 9.5 0.000 0.000 2.519 2.533 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.152 2.526 apply_single 119 13.6 0.000 0.000 2.152 2.525 rs_pw_transfer 974 11.9 0.009 0.010 2.298 2.409 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.041 2.047 make_m2s 4572 13.5 0.045 0.046 1.830 2.007 density_rs2pw 119 9.7 0.004 0.004 1.853 1.980 make_images 4572 14.5 0.191 0.203 1.744 1.921 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.882 1.888 grid_integrate_task_list 119 12.3 1.795 1.887 1.795 1.887 jit_kernel_multiply 8 16.1 0.699 1.821 0.699 1.821 prepare_preconditioner 11 7.9 0.000 0.000 1.796 1.800 make_preconditioner 11 8.9 0.001 0.002 1.796 1.800 pw_transfer 1439 11.6 0.063 0.066 1.752 1.763 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.760 1.761 potential_pw2rs 119 12.3 0.007 0.008 1.750 1.758 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.726 1.728 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.646 1.727 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.662 1.675 mp_sum_l 7207 12.9 1.277 1.645 1.277 1.645 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.595 1.605 multiply_cannon_sync_h2d 18288 15.5 1.390 1.584 1.390 1.584 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.565 1.572 ot_diis_step 108 11.5 0.011 0.011 1.518 1.519 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.517 1.517 cp_fm_redistribute_end 50 14.0 1.124 1.495 1.125 1.495 cp_fm_diag_elpa_base 50 14.0 0.354 1.436 0.368 1.474 acc_transpose_blocks 18288 15.5 0.076 0.078 1.386 1.423 fft3d_ps 1201 14.6 0.504 0.521 1.349 1.362 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.299 1.309 grid_collocate_task_list 119 9.7 1.205 1.281 1.205 1.281 multiply_cannon_metrocomm1 18288 15.5 0.028 0.030 0.754 1.280 wfi_extrapolate 11 7.9 0.001 0.001 1.201 1.201 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.974 0.977 make_images_data 4572 15.5 0.045 0.049 0.791 0.975 acc_transpose_blocks_kernels 18288 16.5 0.209 0.219 0.942 0.969 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.900 0.921 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.678 0.880 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.817 0.820 mp_alltoall_d11v 2130 13.8 0.722 0.815 0.722 0.815 arnoldi_extremal 119 11.4 0.001 0.003 0.766 0.801 arnoldi_normal_ev 119 12.4 0.003 0.007 0.764 0.800 cp_fm_cholesky_invert 11 10.9 0.747 0.751 0.747 0.751 jit_kernel_transpose 5 15.6 0.732 0.750 0.732 0.750 mp_alltoall_z22v 1201 16.6 0.684 0.749 0.684 0.749 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.657 0.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.251000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.909091, yerr=2.108621 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 545.193984E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_ISendRecv 16422 74133. MP_Wait 24482 MP_comm_split 50 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 0.018 0.033 35.725 35.726 qs_mol_dyn_low 1 2.0 0.003 0.009 35.527 35.534 qs_forces 11 3.9 0.005 0.006 35.471 35.472 qs_energies 11 4.9 0.003 0.007 33.766 33.772 scf_env_do_scf 11 5.9 0.001 0.002 27.516 27.517 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.103 24.104 dbcsr_multiply_generic 2286 12.5 0.100 0.102 19.181 19.283 velocity_verlet 10 3.0 0.001 0.002 17.616 17.617 qs_scf_new_mos 108 7.5 0.001 0.001 16.011 16.062 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.010 16.061 multiply_cannon 2286 13.5 0.230 0.268 15.610 16.034 ot_scf_mini 108 9.5 0.003 0.003 15.068 15.115 multiply_cannon_loop 2286 14.5 0.941 0.969 14.662 15.011 multiply_cannon_multrec 27432 15.5 2.328 3.027 9.201 9.627 ot_mini 108 10.5 0.001 0.001 9.168 9.228 dbcsr_mm_accdrv_process 47916 15.9 5.550 7.485 6.779 8.459 qs_ot_get_derivative 108 11.5 0.001 0.001 7.347 7.396 rebuild_ks_matrix 119 8.3 0.000 0.000 6.452 6.511 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.452 6.511 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.729 5.780 init_scf_run 11 5.9 0.000 0.001 4.885 4.886 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.885 4.886 sum_up_and_integrate 119 10.3 0.035 0.038 3.734 3.742 integrate_v_rspace 119 11.3 0.002 0.003 3.699 3.708 calculate_first_density_matrix 1 7.0 0.000 0.002 3.512 3.514 init_scf_loop 11 6.9 0.001 0.003 3.393 3.393 qs_ot_get_p 119 10.4 0.001 0.001 3.297 3.370 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.259 3.294 calculate_rho_elec 119 8.7 0.040 0.046 3.259 3.293 mp_waitall_1 145218 16.4 2.516 3.185 2.516 3.185 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.765 3.159 calculate_dm_sparse 119 9.5 0.000 0.000 2.918 2.970 prepare_preconditioner 11 7.9 0.000 0.000 2.558 2.566 make_preconditioner 11 8.9 0.000 0.001 2.558 2.566 jit_kernel_multiply 10 16.0 1.167 2.488 1.167 2.488 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.165 2.486 make_m2s 4572 13.5 0.055 0.057 2.199 2.318 make_images 4572 14.5 0.271 0.330 2.090 2.209 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.042 2.180 apply_single 119 13.6 0.000 0.000 2.042 2.180 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.161 2.162 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.098 2.108 rs_pw_transfer 974 11.9 0.009 0.009 1.964 2.047 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.011 2.019 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.981 1.995 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.910 1.936 grid_integrate_task_list 119 12.3 1.826 1.891 1.826 1.891 density_rs2pw 119 9.7 0.004 0.004 1.749 1.849 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.951 1.823 pw_transfer 1439 11.6 0.063 0.066 1.769 1.801 ot_diis_step 108 11.5 0.012 0.012 1.780 1.781 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.679 1.715 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.701 1.701 acc_transpose_blocks 27432 15.5 0.113 0.116 1.599 1.619 potential_pw2rs 119 12.3 0.008 0.009 1.525 1.531 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.457 1.459 cp_fm_redistribute_end 50 14.0 0.960 1.435 0.962 1.435 cp_fm_diag_elpa_base 50 14.0 0.451 1.375 0.471 1.415 fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.365 1.403 fft3d_ps 1201 14.6 0.533 0.584 1.361 1.386 wfi_extrapolate 11 7.9 0.001 0.001 1.324 1.324 grid_collocate_task_list 119 9.7 1.221 1.307 1.221 1.307 mp_sum_l 7207 12.9 0.950 1.245 0.950 1.245 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 0.469 1.188 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.104 1.121 cp_fm_upper_to_full 72 13.5 0.797 1.103 0.797 1.103 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.094 1.095 multiply_cannon_sync_h2d 27432 15.5 0.989 1.059 0.989 1.059 dbcsr_complete_redistribute 329 12.2 0.123 0.150 0.779 1.052 make_images_data 4572 15.5 0.045 0.048 0.854 0.982 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.969 0.976 hybrid_alltoall_any 4725 16.4 0.062 0.151 0.742 0.919 mp_alltoall_d11v 2130 13.8 0.743 0.872 0.743 0.872 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.867 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.576 0.840 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.814 0.819 cp_fm_cholesky_invert 11 10.9 0.762 0.765 0.762 0.765 mp_alltoall_z22v 1201 16.6 0.710 0.729 0.710 0.729 mp_alltoall_i22 627 13.8 0.426 0.719 0.426 0.719 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.726000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=517.818182, yerr=3.185712 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 606.269440E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_ISendRecv 10710 94533. MP_Wait 16690 MP_comm_split 50 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 0.015 0.031 28.699 28.699 qs_mol_dyn_low 1 2.0 0.003 0.004 28.457 28.464 qs_forces 11 3.9 0.002 0.002 28.401 28.402 qs_energies 11 4.9 0.001 0.001 26.717 26.720 scf_env_do_scf 11 5.9 0.000 0.001 21.273 21.273 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.763 18.764 velocity_verlet 10 3.0 0.001 0.001 14.055 14.057 dbcsr_multiply_generic 2286 12.5 0.093 0.094 13.323 13.395 qs_scf_new_mos 108 7.5 0.001 0.001 11.301 11.331 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.300 11.330 multiply_cannon 2286 13.5 0.230 0.240 10.862 11.309 ot_scf_mini 108 9.5 0.002 0.002 10.631 10.659 multiply_cannon_loop 2286 14.5 0.330 0.340 9.972 10.160 multiply_cannon_multrec 9144 15.5 2.066 2.349 7.042 7.356 ot_mini 108 10.5 0.001 0.001 6.168 6.202 rebuild_ks_matrix 119 8.3 0.000 0.000 5.721 5.741 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.720 5.741 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.099 5.117 dbcsr_mm_accdrv_process 12550 15.8 3.286 4.365 4.875 4.976 qs_ot_get_derivative 108 11.5 0.001 0.001 4.868 4.898 init_scf_run 11 5.9 0.000 0.001 3.996 3.996 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.995 3.995 sum_up_and_integrate 119 10.3 0.037 0.041 3.498 3.503 integrate_v_rspace 119 11.3 0.002 0.003 3.460 3.466 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.188 3.211 calculate_rho_elec 119 8.7 0.059 0.061 3.187 3.211 calculate_first_density_matrix 1 7.0 0.000 0.000 2.882 2.886 qs_ot_get_p 119 10.4 0.001 0.001 2.705 2.755 jit_kernel_multiply 10 15.6 1.550 2.581 1.550 2.581 init_scf_loop 11 6.9 0.000 0.000 2.490 2.490 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.173 2.175 mp_waitall_1 121218 16.5 1.613 2.168 1.613 2.168 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.014 2.020 grid_integrate_task_list 119 12.3 1.841 1.927 1.841 1.927 calculate_dm_sparse 119 9.5 0.000 0.000 1.864 1.884 make_m2s 4572 13.5 0.035 0.036 1.704 1.854 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.790 1.793 prepare_preconditioner 11 7.9 0.000 0.000 1.766 1.770 make_preconditioner 11 8.9 0.000 0.000 1.766 1.770 make_images 4572 14.5 0.268 0.302 1.614 1.761 pw_transfer 1439 11.6 0.063 0.065 1.697 1.706 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.658 1.684 rs_pw_transfer 974 11.9 0.008 0.008 1.592 1.647 density_rs2pw 119 9.7 0.003 0.004 1.590 1.632 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.607 1.615 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.595 1.595 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.574 1.589 grid_collocate_task_list 119 9.7 1.272 1.327 1.272 1.327 fft_wrap_pw1pw2_140 487 13.2 0.081 0.086 1.317 1.325 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.322 1.322 cp_fm_redistribute_end 50 14.0 0.655 1.301 0.656 1.302 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.287 1.294 potential_pw2rs 119 12.3 0.010 0.010 1.290 1.293 cp_fm_diag_elpa_base 50 14.0 0.601 1.232 0.645 1.289 ot_diis_step 108 11.5 0.013 0.013 1.287 1.287 fft3d_ps 1201 14.6 0.540 0.552 1.275 1.284 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.239 1.240 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.163 1.185 apply_single 119 13.6 0.000 0.000 1.163 1.184 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.118 1.133 wfi_extrapolate 11 7.9 0.001 0.001 1.064 1.064 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.768 0.984 make_images_data 4572 15.5 0.039 0.042 0.797 0.980 acc_transpose_blocks 9144 15.5 0.039 0.040 0.963 0.979 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.867 0.922 cp_fm_cholesky_invert 11 10.9 0.910 0.913 0.910 0.913 mp_alltoall_d11v 2130 13.8 0.786 0.867 0.786 0.867 multiply_cannon_sync_h2d 9144 15.5 0.713 0.808 0.713 0.808 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.743 0.746 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.695 0.744 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.720 0.732 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.718 0.728 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.336 0.719 mp_alltoall_z22v 1201 16.6 0.609 0.646 0.609 0.646 mp_allgather_i34 2286 14.5 0.223 0.634 0.223 0.634 jit_kernel_transpose 5 15.6 0.603 0.614 0.603 0.614 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.699000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=572.454545, yerr=6.286546 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 751.616000E+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 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_ISendRecv 4998 189067. MP_Wait 8898 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 0.015 0.038 42.356 42.356 qs_mol_dyn_low 1 2.0 0.003 0.004 42.125 42.132 qs_forces 11 3.9 0.002 0.002 42.068 42.069 qs_energies 11 4.9 0.001 0.001 40.128 40.132 scf_env_do_scf 11 5.9 0.001 0.001 33.714 33.714 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.672 25.674 velocity_verlet 10 3.0 0.001 0.001 23.478 23.483 dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.675 18.941 qs_scf_new_mos 108 7.5 0.001 0.001 16.336 16.437 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.336 16.437 multiply_cannon 2286 13.5 0.303 0.313 14.639 15.755 ot_scf_mini 108 9.5 0.002 0.002 15.244 15.349 multiply_cannon_loop 2286 14.5 0.345 0.351 13.387 14.535 multiply_cannon_multrec 9144 15.5 3.380 4.881 9.147 9.525 ot_mini 108 10.5 0.001 0.001 9.229 9.352 init_scf_loop 11 6.9 0.000 0.000 8.014 8.018 qs_ot_get_derivative 108 11.5 0.001 0.001 7.182 7.288 dbcsr_mm_accdrv_process 12550 15.8 4.465 5.786 5.644 7.249 rebuild_ks_matrix 119 8.3 0.000 0.000 7.004 7.158 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.004 7.157 prepare_preconditioner 11 7.9 0.000 0.000 6.920 6.934 make_preconditioner 11 8.9 0.000 0.000 6.920 6.934 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.448 6.814 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.347 6.487 cp_fm_upper_to_full 72 14.2 3.198 4.613 3.198 4.613 init_scf_run 11 5.9 0.000 0.001 4.390 4.390 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.389 4.390 mp_waitall_1 97218 16.6 2.815 4.063 2.815 4.063 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.682 3.699 calculate_rho_elec 119 8.7 0.118 0.121 3.681 3.698 sum_up_and_integrate 119 10.3 0.064 0.066 3.690 3.697 integrate_v_rspace 119 11.3 0.003 0.003 3.626 3.634 qs_ot_get_p 119 10.4 0.001 0.001 3.266 3.409 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.751 3.277 calculate_first_density_matrix 1 7.0 0.000 0.000 2.952 2.957 dbcsr_complete_redistribute 329 12.2 0.288 0.293 2.034 2.866 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.299 2.830 apply_single 119 13.6 0.000 0.000 2.299 2.830 calculate_dm_sparse 119 9.5 0.000 0.000 2.679 2.697 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.504 2.634 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.712 2.543 make_m2s 4572 13.5 0.039 0.039 2.297 2.460 make_images 4572 14.5 0.354 0.382 2.175 2.337 mp_alltoall_i22 627 13.8 1.453 2.303 1.453 2.303 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.467 2.292 mp_sum_l 7207 12.9 1.200 2.207 1.200 2.207 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.174 2.175 pw_transfer 1439 11.6 0.065 0.066 2.055 2.058 grid_integrate_task_list 119 12.3 2.013 2.035 2.013 2.035 ot_diis_step 108 11.5 0.014 0.014 2.017 2.018 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.979 1.980 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.960 1.962 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.902 1.950 jit_kernel_multiply 8 15.4 1.151 1.948 1.151 1.948 density_rs2pw 119 9.7 0.003 0.004 1.776 1.786 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.716 1.767 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.755 1.756 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.735 1.745 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.704 1.705 fft_wrap_pw1pw2_140 487 13.2 0.088 0.090 1.637 1.641 fft3d_ps 1201 14.6 0.569 0.579 1.594 1.598 cp_fm_cholesky_invert 11 10.9 1.482 1.485 1.482 1.485 grid_collocate_task_list 119 9.7 1.453 1.468 1.453 1.468 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.401 1.401 cp_fm_diag_elpa_base 50 14.0 1.257 1.308 1.399 1.399 rs_pw_transfer 974 11.9 0.009 0.009 1.374 1.396 wfi_extrapolate 11 7.9 0.001 0.001 1.375 1.375 hybrid_alltoall_any 4725 16.4 0.088 0.147 1.125 1.330 make_images_data 4572 15.5 0.043 0.046 1.067 1.280 potential_pw2rs 119 12.3 0.014 0.014 1.218 1.223 mp_alltoall_d11v 2130 13.8 1.179 1.196 1.179 1.196 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.151 1.172 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.094 1.106 acc_transpose_blocks 9144 15.5 0.039 0.039 1.098 1.102 multiply_cannon_sync_h2d 9144 15.5 1.040 1.043 1.040 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.988 1.021 qs_create_task_list 11 7.9 0.001 0.002 0.947 0.957 generate_qs_task_list 11 8.9 0.373 0.394 0.946 0.957 mp_alltoall_z22v 1201 16.6 0.889 0.908 0.889 0.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.869 0.883 acc_transpose_blocks_kernels 9144 16.5 0.117 0.118 0.846 0.849 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.356000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=700.818182, yerr=16.117851 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 501.207040E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 631311. MP_ISendRecv 41800 9096. MP_Wait 58168 MP_comm_split 48 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 0.029 0.080 83.630 83.632 qs_mol_dyn_low 1 2.0 0.003 0.005 83.172 83.182 qs_forces 11 3.9 0.008 0.014 82.236 82.237 qs_energies 11 4.9 0.002 0.007 79.439 79.454 scf_env_do_scf 11 5.9 0.001 0.001 70.418 70.421 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 64.897 64.897 dbcsr_multiply_generic 2055 12.4 0.107 0.112 52.404 52.668 qs_scf_new_mos 99 7.5 0.000 0.001 48.098 48.201 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.098 48.201 ot_scf_mini 99 9.5 0.007 0.024 45.691 45.758 multiply_cannon 2055 13.4 0.176 0.182 42.818 43.604 multiply_cannon_loop 2055 14.4 1.558 1.596 41.837 42.633 velocity_verlet 10 3.0 0.001 0.001 42.524 42.534 ot_mini 99 10.5 0.001 0.001 27.876 27.963 qs_ot_get_derivative 99 11.5 0.001 0.001 21.074 21.157 multiply_cannon_multrec 49320 15.4 12.090 12.833 17.446 18.083 rebuild_ks_matrix 110 8.3 0.000 0.001 14.320 14.440 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.320 14.439 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.586 12.689 mp_waitall_1 241148 16.1 11.710 12.605 11.710 12.605 multiply_cannon_sync_h2d 49320 15.4 9.906 10.376 9.906 10.376 qs_ot_get_p 110 10.4 0.001 0.001 9.290 9.393 multiply_cannon_metrocomm3 49320 15.4 0.078 0.084 6.951 8.108 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.139 7.656 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.110 7.636 apply_single 110 13.6 0.000 0.001 7.110 7.636 sum_up_and_integrate 110 10.3 0.036 0.043 6.944 6.959 integrate_v_rspace 110 11.3 0.002 0.003 6.908 6.932 init_scf_run 11 5.9 0.000 0.001 6.913 6.913 scf_env_initial_rho_setup 11 6.9 0.001 0.007 6.912 6.913 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.721 6.775 ot_diis_step 99 11.5 0.005 0.006 6.508 6.508 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.141 6.270 calculate_rho_elec 110 8.6 0.020 0.024 6.141 6.269 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.039 6.072 mp_sum_l 6514 12.8 5.265 6.061 5.265 6.061 dbcsr_mm_accdrv_process 87628 16.1 2.102 2.190 5.236 5.600 init_scf_loop 11 6.9 0.001 0.006 5.491 5.492 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.075 5.076 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.601 4.603 cp_fm_redistribute_end 48 14.0 4.004 4.577 4.008 4.578 cp_fm_diag_elpa_base 48 14.0 0.564 4.516 0.567 4.540 calculate_dm_sparse 110 9.5 0.000 0.001 3.947 4.036 make_m2s 4110 13.4 0.061 0.066 3.876 4.012 wfi_extrapolate 11 7.9 0.001 0.001 3.987 3.988 make_images 4110 14.4 0.176 0.190 3.779 3.917 multiply_cannon_metrocomm1 49320 15.4 0.058 0.061 2.710 3.898 rs_pw_transfer 902 11.9 0.012 0.013 3.702 3.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.540 3.543 grid_integrate_task_list 110 12.3 3.273 3.394 3.273 3.394 density_rs2pw 110 9.6 0.004 0.004 3.198 3.386 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.308 3.348 prepare_preconditioner 11 7.9 0.000 0.000 3.314 3.336 make_preconditioner 11 8.9 0.000 0.002 3.314 3.336 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.206 3.261 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.095 3.143 jit_kernel_multiply 13 15.9 2.847 2.945 2.847 2.945 pw_transfer 1331 11.6 0.054 0.064 2.799 2.858 calculate_first_density_matrix 1 7.0 0.000 0.003 2.836 2.844 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.712 2.775 potential_pw2rs 110 12.3 0.006 0.007 2.540 2.565 mp_alltoall_d11v 2046 13.8 2.115 2.535 2.115 2.535 fft_wrap_pw1pw2_140 451 13.1 0.169 0.188 2.280 2.343 acc_transpose_blocks 49320 15.4 0.225 0.235 2.196 2.305 fft3d_ps 1111 14.6 0.751 0.836 2.250 2.302 grid_collocate_task_list 110 9.6 2.085 2.202 2.085 2.202 mp_waitany 14300 13.8 1.843 2.100 1.843 2.100 mp_sum_d 3879 11.9 1.514 2.007 1.514 2.007 make_images_data 4110 15.4 0.042 0.045 1.775 1.911 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.873 1.899 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.814 1.837 cp_fm_cholesky_invert 11 10.9 1.811 1.815 1.811 1.815 hybrid_alltoall_any 4261 16.3 0.083 0.482 1.549 1.807 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.632000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=1.991718 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 588.967936E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2664900. MP_ISendRecv 20680 26400. MP_Wait 32692 MP_comm_split 48 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 0.090 0.391 70.069 70.073 qs_mol_dyn_low 1 2.0 0.005 0.018 69.056 69.357 qs_forces 11 3.9 0.006 0.030 68.892 68.907 qs_energies 11 4.9 0.004 0.016 65.603 65.607 scf_env_do_scf 11 5.9 0.001 0.002 56.026 56.030 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.435 48.436 dbcsr_multiply_generic 2055 12.4 0.118 0.140 38.083 38.258 velocity_verlet 10 3.0 0.002 0.011 36.177 36.179 qs_scf_new_mos 99 7.5 0.001 0.001 32.660 32.785 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.659 32.784 multiply_cannon 2055 13.4 0.222 0.242 31.479 32.665 multiply_cannon_loop 2055 14.4 0.925 0.946 30.209 31.204 ot_scf_mini 99 9.5 0.003 0.004 31.004 31.127 ot_mini 99 10.5 0.001 0.001 18.388 18.529 multiply_cannon_multrec 24660 15.4 7.592 9.424 14.153 15.768 rebuild_ks_matrix 110 8.3 0.000 0.001 13.577 13.663 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 13.576 13.663 qs_ot_get_derivative 99 11.5 0.001 0.004 12.604 12.731 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.976 12.049 mp_waitall_1 186928 16.3 7.975 10.243 7.975 10.243 multiply_cannon_sync_h2d 24660 15.4 7.039 8.224 7.039 8.224 multiply_cannon_metrocomm3 24660 15.4 0.068 0.071 5.343 8.119 init_scf_loop 11 6.9 0.002 0.009 7.555 7.557 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.478 7.182 apply_single 110 13.6 0.000 0.001 6.478 7.181 init_scf_run 11 5.9 0.000 0.001 7.103 7.104 scf_env_initial_rho_setup 11 6.9 0.001 0.003 7.103 7.104 dbcsr_mm_accdrv_process 52282 16.1 4.988 5.913 6.401 6.819 sum_up_and_integrate 110 10.3 0.053 0.063 6.513 6.525 integrate_v_rspace 110 11.3 0.002 0.003 6.460 6.475 qs_ot_get_p 110 10.4 0.001 0.001 6.000 6.168 qs_rho_update_rho_low 110 7.6 0.001 0.002 5.745 5.757 calculate_rho_elec 110 8.6 0.039 0.049 5.745 5.757 ot_diis_step 99 11.5 0.010 0.012 5.737 5.737 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.912 5.660 prepare_preconditioner 11 7.9 0.000 0.000 5.505 5.522 make_preconditioner 11 8.9 0.001 0.002 5.505 5.522 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.094 5.246 make_m2s 4110 13.4 0.057 0.061 4.190 4.661 make_images 4110 14.4 0.401 0.447 4.080 4.547 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.099 4.119 wfi_extrapolate 11 7.9 0.058 0.456 3.952 3.952 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.675 3.675 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.466 3.469 pw_transfer 1331 11.6 0.065 0.069 3.278 3.409 grid_integrate_task_list 110 12.3 3.160 3.384 3.160 3.384 calculate_dm_sparse 110 9.5 0.001 0.001 3.268 3.306 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.172 3.305 density_rs2pw 110 9.6 0.004 0.004 3.014 3.264 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.168 3.241 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.134 3.136 rs_pw_transfer 902 11.9 0.012 0.014 2.939 3.115 cp_fm_redistribute_end 48 14.0 2.332 3.106 2.335 3.108 cp_fm_diag_elpa_base 48 14.0 0.739 2.995 0.770 3.081 calculate_first_density_matrix 1 7.0 0.001 0.003 3.060 3.062 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.924 2.962 fft_wrap_pw1pw2_140 451 13.1 0.200 0.218 2.673 2.806 make_images_data 4110 15.4 0.047 0.050 2.344 2.804 hybrid_alltoall_any 4261 16.3 0.103 0.444 2.045 2.788 fft3d_ps 1111 14.6 1.072 1.264 2.531 2.648 cp_fm_cholesky_invert 11 10.9 2.568 2.575 2.568 2.575 mp_sum_l 6514 12.8 1.823 2.425 1.823 2.425 potential_pw2rs 110 12.3 0.008 0.009 2.375 2.389 grid_collocate_task_list 110 9.6 2.122 2.270 2.122 2.270 mp_alltoall_d11v 2046 13.8 1.771 2.044 1.771 2.044 jit_kernel_multiply 9 16.3 1.059 2.040 1.059 2.040 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.941 1.966 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.897 1.899 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.844 1.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.766 1.776 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.779 1.768 mp_irecv_dv 57340 16.2 0.654 1.652 0.654 1.652 mp_allgather_i34 2055 14.4 0.600 1.612 0.600 1.612 dbcsr_complete_redistribute 325 12.2 0.289 0.468 1.344 1.612 acc_transpose_blocks 24660 15.4 0.112 0.115 1.541 1.566 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.474 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.073000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.636364, yerr=7.339467 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 658.894848E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_ISendRecv 13640 27424. MP_Wait 32318 MP_comm_split 48 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 0.034 0.061 60.582 60.583 qs_mol_dyn_low 1 2.0 0.003 0.004 59.688 59.916 qs_forces 11 3.9 0.002 0.002 59.615 59.615 qs_energies 11 4.9 0.002 0.004 56.459 56.462 scf_env_do_scf 11 5.9 0.001 0.001 48.394 48.394 scf_env_do_scf_inner_loop 99 6.5 0.007 0.044 39.574 39.576 velocity_verlet 10 3.0 0.001 0.001 32.209 32.211 dbcsr_multiply_generic 2055 12.4 0.109 0.112 28.582 28.836 qs_scf_new_mos 99 7.5 0.001 0.001 25.146 25.243 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.145 25.243 ot_scf_mini 99 9.5 0.002 0.003 23.919 24.033 multiply_cannon 2055 13.4 0.210 0.218 22.314 23.429 multiply_cannon_loop 2055 14.4 0.617 0.632 21.147 22.261 ot_mini 99 10.5 0.001 0.001 13.866 13.979 rebuild_ks_matrix 110 8.3 0.000 0.000 12.125 12.248 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.124 12.247 multiply_cannon_multrec 16440 15.4 3.934 5.134 9.946 11.069 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.699 10.807 mp_waitall_1 146766 16.3 7.075 10.565 7.075 10.565 qs_ot_get_derivative 99 11.5 0.001 0.001 9.389 9.502 init_scf_loop 11 6.9 0.027 0.218 8.785 8.791 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.286 7.467 prepare_preconditioner 11 7.9 0.000 0.000 6.766 6.783 make_preconditioner 11 8.9 0.000 0.002 6.766 6.783 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.093 6.436 sum_up_and_integrate 110 10.3 0.060 0.060 6.403 6.418 integrate_v_rspace 110 11.3 0.002 0.002 6.343 6.358 dbcsr_mm_accdrv_process 34862 16.1 4.972 5.581 5.866 6.040 init_scf_run 11 5.9 0.000 0.001 5.679 5.679 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.679 5.679 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.514 5.521 calculate_rho_elec 110 8.6 0.058 0.058 5.514 5.521 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.038 5.505 apply_single 110 13.6 0.000 0.000 5.038 5.505 qs_ot_get_p 110 10.4 0.001 0.002 5.301 5.462 multiply_cannon_sync_h2d 16440 15.4 3.676 4.457 3.676 4.457 ot_diis_step 99 11.5 0.010 0.011 4.443 4.443 make_m2s 4110 13.4 0.050 0.052 4.077 4.413 make_images 4110 14.4 0.394 0.515 3.961 4.298 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.112 3.747 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.655 3.659 grid_integrate_task_list 110 12.3 3.183 3.389 3.183 3.389 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.312 3.313 pw_transfer 1331 11.6 0.064 0.070 3.167 3.178 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.061 3.074 density_rs2pw 110 9.6 0.004 0.004 2.802 2.953 wfi_extrapolate 11 7.9 0.001 0.001 2.943 2.943 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.879 2.881 rs_pw_transfer 902 11.9 0.010 0.011 2.651 2.819 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.778 2.780 cp_fm_redistribute_end 48 14.0 1.726 2.752 1.727 2.752 make_images_data 4110 15.4 0.043 0.047 2.331 2.731 cp_fm_diag_elpa_base 48 14.0 0.963 2.621 1.021 2.725 cp_fm_cholesky_invert 11 10.9 2.661 2.667 2.661 2.667 calculate_first_density_matrix 1 7.0 0.000 0.001 2.652 2.653 hybrid_alltoall_any 4261 16.3 0.105 0.377 2.091 2.638 fft_wrap_pw1pw2_140 451 13.1 0.209 0.212 2.602 2.613 calculate_dm_sparse 110 9.5 0.001 0.001 2.497 2.524 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.471 2.516 multiply_cannon_metrocomm4 14385 15.4 0.043 0.047 0.860 2.400 grid_collocate_task_list 110 9.6 2.172 2.400 2.172 2.400 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.328 2.394 fft3d_ps 1111 14.6 1.066 1.084 2.378 2.393 mp_irecv_dv 48980 15.7 0.792 2.270 0.792 2.270 potential_pw2rs 110 12.3 0.011 0.011 2.224 2.232 dbcsr_complete_redistribute 325 12.2 0.383 0.453 1.706 2.208 mp_sum_l 6514 12.8 1.582 2.204 1.582 2.204 mp_alltoall_d11v 2046 13.8 1.802 1.982 1.802 1.982 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.945 1.946 cp_fm_upper_to_full 70 13.6 1.383 1.860 1.383 1.860 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.239 1.717 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.626 1.640 cp_fm_cholesky_decompose 22 10.9 1.617 1.631 1.617 1.631 mp_allgather_i34 2055 14.4 0.496 1.500 0.496 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.476 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.465 mp_waitany 17072 13.8 1.135 1.338 1.135 1.338 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.272 1.282 jit_kernel_multiply 6 16.6 0.503 1.246 0.503 1.246 mp_alltoall_i22 605 13.7 0.718 1.232 0.718 1.232 acc_transpose_blocks 16440 15.4 0.073 0.076 1.214 1.225 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.583000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.727273, yerr=8.443297 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 726.413312E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_ISendRecv 10120 43184. MP_Wait 25102 MP_comm_split 48 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 0.020 0.058 65.738 65.739 qs_mol_dyn_low 1 2.0 0.003 0.004 65.317 65.327 qs_forces 11 3.9 0.002 0.002 64.145 64.146 qs_energies 11 4.9 0.001 0.003 60.806 60.810 scf_env_do_scf 11 5.9 0.001 0.001 51.983 51.986 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.511 40.511 velocity_verlet 10 3.0 0.001 0.002 37.301 37.349 dbcsr_multiply_generic 2055 12.4 0.115 0.118 30.078 30.325 qs_scf_new_mos 99 7.5 0.001 0.001 26.218 26.342 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.218 26.342 ot_scf_mini 99 9.5 0.003 0.003 24.607 24.738 multiply_cannon 2055 13.4 0.247 0.280 23.103 24.413 multiply_cannon_loop 2055 14.4 0.886 0.904 21.687 22.326 ot_mini 99 10.5 0.001 0.001 14.244 14.395 multiply_cannon_multrec 24660 15.4 4.218 6.931 13.174 14.374 rebuild_ks_matrix 110 8.3 0.000 0.000 11.876 11.983 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.876 11.983 init_scf_loop 11 6.9 0.000 0.002 11.432 11.433 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.516 10.611 qs_ot_get_derivative 99 11.5 0.003 0.019 10.110 10.242 dbcsr_mm_accdrv_process 52304 16.0 7.172 9.328 8.810 9.807 prepare_preconditioner 11 7.9 0.000 0.000 9.711 9.731 make_preconditioner 11 8.9 0.000 0.001 9.711 9.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.948 9.383 mp_waitall_1 126806 16.4 4.554 6.442 4.554 6.442 sum_up_and_integrate 110 10.3 0.068 0.070 6.259 6.271 integrate_v_rspace 110 11.3 0.002 0.003 6.191 6.203 init_scf_run 11 5.9 0.000 0.001 6.109 6.109 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.109 6.109 make_m2s 4110 13.4 0.060 0.062 5.399 5.779 make_images 4110 14.4 0.576 0.700 5.258 5.634 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.536 5.545 calculate_rho_elec 110 8.6 0.077 0.081 5.535 5.544 qs_ot_get_p 110 10.4 0.001 0.001 5.330 5.502 cp_fm_upper_to_full 70 13.8 3.279 4.651 3.279 4.651 ot_diis_step 99 11.5 0.011 0.012 4.097 4.097 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.013 4.083 apply_single 110 13.6 0.000 0.000 4.013 4.083 dbcsr_complete_redistribute 325 12.2 0.419 0.459 2.619 3.727 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.580 3.593 grid_integrate_task_list 110 12.3 3.282 3.421 3.282 3.421 multiply_cannon_sync_h2d 24660 15.4 3.210 3.398 3.210 3.398 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.323 3.388 pw_transfer 1331 11.6 0.064 0.071 3.198 3.219 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.108 3.212 calculate_dm_sparse 110 9.5 0.001 0.001 3.148 3.186 make_images_data 4110 15.4 0.046 0.050 2.771 3.162 hybrid_alltoall_any 4261 16.3 0.119 0.455 2.293 3.157 multiply_cannon_metrocomm3 24660 15.4 0.035 0.037 1.489 3.132 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.093 3.117 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.104 3.104 calculate_first_density_matrix 1 7.0 0.000 0.000 3.087 3.088 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.968 3.038 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.993 2.994 wfi_extrapolate 11 7.9 0.001 0.001 2.937 2.937 density_rs2pw 110 9.6 0.004 0.004 2.699 2.870 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.754 2.841 mp_alltoall_i22 605 13.7 1.618 2.791 1.618 2.791 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.637 2.671 fft_wrap_pw1pw2_140 451 13.1 0.201 0.211 2.633 2.659 cp_fm_cholesky_invert 11 10.9 2.613 2.621 2.613 2.621 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.581 2.583 cp_fm_redistribute_end 48 14.0 1.284 2.556 1.285 2.557 cp_fm_diag_elpa_base 48 14.0 1.190 2.428 1.268 2.539 rs_pw_transfer 902 11.9 0.010 0.010 2.328 2.499 fft3d_ps 1111 14.6 1.062 1.095 2.397 2.415 grid_collocate_task_list 110 9.6 2.220 2.408 2.220 2.408 jit_kernel_multiply 11 15.7 1.305 2.394 1.305 2.394 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.226 2.228 potential_pw2rs 110 12.3 0.012 0.013 2.033 2.042 mp_alltoall_d11v 2046 13.8 1.765 2.025 1.765 2.025 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.774 1.791 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.684 1.718 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.595 1.693 mp_allgather_i34 2055 14.4 0.521 1.683 0.521 1.683 cp_fm_cholesky_decompose 22 10.9 1.611 1.648 1.611 1.648 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.605 1.617 acc_transpose_blocks 24660 15.4 0.105 0.107 1.547 1.600 mp_sum_l 6514 12.8 0.921 1.498 0.921 1.498 multiply_cannon_metrocomm4 20550 15.4 0.056 0.060 0.842 1.470 mp_irecv_dv 62702 16.1 0.743 1.392 0.743 1.392 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.739000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.363636, yerr=7.413412 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 828.481536E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_ISendRecv 6600 54848. MP_Wait 17226 MP_comm_split 48 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 0.051 0.068 55.124 55.125 qs_mol_dyn_low 1 2.0 0.003 0.004 54.410 54.430 qs_forces 11 3.9 0.002 0.002 54.345 54.347 qs_energies 11 4.9 0.001 0.002 50.760 50.765 scf_env_do_scf 11 5.9 0.000 0.001 41.803 41.803 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.143 34.144 velocity_verlet 10 3.0 0.001 0.001 30.306 30.308 dbcsr_multiply_generic 2055 12.4 0.105 0.106 23.423 23.539 qs_scf_new_mos 99 7.5 0.001 0.001 20.162 20.197 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.161 20.197 multiply_cannon 2055 13.4 0.244 0.255 18.026 19.297 ot_scf_mini 99 9.5 0.002 0.002 18.931 18.961 multiply_cannon_loop 2055 14.4 0.322 0.336 16.699 16.986 rebuild_ks_matrix 110 8.3 0.000 0.000 11.373 11.398 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.373 11.397 ot_mini 99 10.5 0.001 0.001 10.272 10.299 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.134 10.156 multiply_cannon_multrec 8220 15.4 3.233 4.452 7.612 8.595 mp_waitall_1 106626 16.5 6.630 8.145 6.630 8.145 init_scf_loop 11 6.9 0.000 0.000 7.612 7.613 qs_ot_get_derivative 99 11.5 0.001 0.001 6.486 6.514 sum_up_and_integrate 110 10.3 0.079 0.081 6.133 6.148 integrate_v_rspace 110 11.3 0.003 0.003 6.054 6.067 prepare_preconditioner 11 7.9 0.000 0.000 5.995 6.001 make_preconditioner 11 8.9 0.000 0.000 5.995 6.001 init_scf_run 11 5.9 0.000 0.001 5.865 5.865 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.865 5.865 dbcsr_mm_accdrv_process 17442 15.9 2.917 3.906 4.249 5.668 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.571 5.644 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.556 5.594 calculate_rho_elec 110 8.6 0.115 0.116 5.555 5.593 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.258 4.922 qs_ot_get_p 110 10.4 0.001 0.001 4.764 4.796 make_m2s 4110 13.4 0.039 0.041 4.151 4.414 make_images 4110 14.4 0.637 0.698 4.020 4.281 ot_diis_step 99 11.5 0.012 0.012 3.766 3.766 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.689 3.712 apply_single 110 13.6 0.000 0.000 3.689 3.712 grid_integrate_task_list 110 12.3 3.361 3.514 3.361 3.514 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.476 3.480 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.251 3.254 pw_transfer 1331 11.6 0.064 0.069 3.217 3.226 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.173 3.174 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.110 3.123 calculate_first_density_matrix 1 7.0 0.000 0.000 3.080 3.086 multiply_cannon_sync_h2d 8220 15.4 2.923 3.034 2.923 3.034 cp_fm_cholesky_invert 11 10.9 2.879 2.883 2.879 2.883 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.860 2.873 make_images_data 4110 15.4 0.038 0.043 2.371 2.762 hybrid_alltoall_any 4261 16.3 0.200 0.859 2.309 2.754 density_rs2pw 110 9.6 0.004 0.004 2.610 2.718 wfi_extrapolate 11 7.9 0.001 0.001 2.691 2.691 fft_wrap_pw1pw2_140 451 13.1 0.212 0.217 2.669 2.683 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.658 2.658 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.647 2.649 cp_fm_redistribute_end 48 14.0 0.672 2.633 0.675 2.633 cp_fm_diag_elpa_base 48 14.0 1.773 2.444 1.949 2.603 calculate_dm_sparse 110 9.5 0.001 0.001 2.553 2.595 grid_collocate_task_list 110 9.6 2.327 2.529 2.327 2.529 fft3d_ps 1111 14.6 1.123 1.158 2.370 2.387 rs_pw_transfer 902 11.9 0.010 0.010 2.122 2.260 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.765 1.982 potential_pw2rs 110 12.3 0.015 0.015 1.892 1.898 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.858 1.870 mp_alltoall_d11v 2046 13.8 1.626 1.804 1.626 1.804 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.759 1.776 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 1.078 1.775 cp_fm_cholesky_decompose 22 10.9 1.679 1.694 1.679 1.694 jit_kernel_multiply 8 15.7 1.019 1.687 1.019 1.687 mp_allgather_i34 2055 14.4 0.516 1.609 0.516 1.609 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.489 1.608 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.571 1.572 dbcsr_complete_redistribute 325 12.2 0.581 0.618 1.469 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.522 1.539 qs_create_task_list 11 7.9 0.001 0.001 1.220 1.320 generate_qs_task_list 11 8.9 0.379 0.447 1.219 1.319 mp_waitany 9240 13.8 1.043 1.182 1.043 1.182 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.122 1.158 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.125000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.181818, yerr=10.477840 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 1.356521E+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 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_ISendRecv 4620 360267. MP_Wait 7524 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 0.080 0.145 85.542 85.542 qs_mol_dyn_low 1 2.0 0.003 0.004 84.890 84.915 qs_forces 11 3.9 0.003 0.007 84.820 84.821 qs_energies 11 4.9 0.001 0.001 80.778 80.780 scf_env_do_scf 11 5.9 0.001 0.001 69.978 69.979 velocity_verlet 10 3.0 0.001 0.001 53.998 54.004 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.102 42.104 dbcsr_multiply_generic 2055 12.4 0.119 0.122 29.102 29.179 init_scf_loop 11 6.9 0.000 0.000 27.804 27.806 prepare_preconditioner 11 7.9 0.000 0.000 25.881 25.886 make_preconditioner 11 8.9 0.000 0.000 25.880 25.886 qs_scf_new_mos 99 7.5 0.001 0.001 25.835 25.874 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.835 25.873 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.218 25.363 ot_scf_mini 99 9.5 0.002 0.002 24.090 24.110 multiply_cannon 2055 13.4 0.350 0.377 22.211 23.039 multiply_cannon_loop 2055 14.4 0.341 0.345 20.454 20.739 cp_fm_upper_to_full 70 14.2 12.611 17.999 12.611 17.999 ot_mini 99 10.5 0.001 0.001 13.470 13.493 rebuild_ks_matrix 110 8.3 0.001 0.001 13.037 13.065 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.036 13.065 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.857 11.883 multiply_cannon_multrec 8220 15.4 4.481 4.701 10.304 10.431 dbcsr_complete_redistribute 325 12.2 1.042 1.067 7.260 10.379 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.251 9.372 qs_ot_get_derivative 99 11.5 0.001 0.001 9.004 9.026 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.647 8.746 mp_alltoall_i22 605 13.7 5.268 8.384 5.268 8.384 mp_waitall_1 87304 16.6 7.540 8.340 7.540 8.340 sum_up_and_integrate 110 10.3 0.150 0.151 6.584 6.598 init_scf_run 11 5.9 0.000 0.001 6.576 6.577 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.576 6.576 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.426 6.462 calculate_rho_elec 110 8.6 0.227 0.227 6.425 6.462 integrate_v_rspace 110 11.3 0.003 0.004 6.434 6.447 dbcsr_mm_accdrv_process 11614 15.7 3.315 3.843 5.681 5.932 make_m2s 4110 13.4 0.044 0.045 5.210 5.704 make_images 4110 14.4 0.882 0.934 5.022 5.515 qs_ot_get_p 110 10.4 0.001 0.001 5.469 5.494 cp_fm_cholesky_invert 11 10.9 5.131 5.136 5.131 5.136 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.588 5.059 apply_single 110 13.6 0.000 0.000 4.588 5.059 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.604 5.010 ot_diis_step 99 11.5 0.015 0.015 4.449 4.449 qs_ot_p2m_diag 48 11.0 0.153 0.169 3.969 3.987 multiply_cannon_sync_h2d 8220 15.4 3.948 3.951 3.948 3.951 grid_integrate_task_list 110 12.3 3.657 3.714 3.657 3.714 pw_transfer 1331 11.6 0.073 0.073 3.709 3.714 calculate_dm_sparse 110 9.5 0.001 0.001 3.670 3.689 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.627 3.628 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.594 3.599 hybrid_alltoall_any 4261 16.3 0.255 0.552 2.838 3.576 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.528 3.528 make_images_data 4110 15.4 0.041 0.044 2.826 3.456 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.885 3.326 calculate_first_density_matrix 1 7.0 0.000 0.000 3.294 3.296 wfi_extrapolate 11 7.9 0.001 0.001 3.177 3.177 fft_wrap_pw1pw2_140 451 13.1 0.214 0.215 3.123 3.127 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.119 3.120 density_rs2pw 110 9.6 0.004 0.004 2.927 2.943 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.937 2.937 cp_fm_diag_elpa_base 48 14.0 2.410 2.606 2.935 2.935 fft3d_ps 1111 14.6 1.269 1.278 2.805 2.812 grid_collocate_task_list 110 9.6 2.627 2.647 2.627 2.647 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.589 2.599 jit_kernel_multiply 10 15.4 2.163 2.374 2.163 2.374 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.348 2.363 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.216 2.232 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.169 2.226 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.094 2.205 rs_pw_transfer 902 11.9 0.010 0.010 2.085 2.125 mp_alltoall_d11v 2046 13.8 2.019 2.068 2.019 2.068 potential_pw2rs 110 12.3 0.021 0.021 2.018 2.021 cp_fm_cholesky_decompose 22 10.9 1.962 1.976 1.962 1.976 qs_create_task_list 11 7.9 0.001 0.001 1.899 1.945 generate_qs_task_list 11 8.9 0.740 0.794 1.899 1.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.785 1.787 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.733 1.756 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.542000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1213.363636, yerr=54.779347 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 628.723712E+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 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2033990. MP_ISendRecv 48260 18752. MP_Wait 66280 MP_comm_split 82 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 0.031 0.033 200.435 200.435 qs_mol_dyn_low 1 2.0 0.003 0.004 200.031 200.044 qs_forces 11 3.9 0.003 0.003 199.944 199.944 qs_energies 11 4.9 0.001 0.002 194.481 194.501 scf_env_do_scf 11 5.9 0.001 0.001 177.397 177.401 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 157.054 157.057 dbcsr_multiply_generic 2485 12.5 0.200 0.215 123.306 124.209 velocity_verlet 10 3.0 0.003 0.016 119.634 119.635 qs_scf_new_mos 116 7.6 0.001 0.001 119.091 119.429 qs_scf_loop_do_ot 116 8.6 0.001 0.001 119.090 119.429 ot_scf_mini 116 9.6 0.003 0.003 112.591 112.892 multiply_cannon 2485 13.5 0.232 0.241 100.377 102.797 multiply_cannon_loop 2485 14.5 2.118 2.184 98.282 100.593 ot_mini 116 10.6 0.001 0.001 64.673 65.008 multiply_cannon_multrec 59640 15.5 32.749 34.963 41.207 43.354 qs_ot_get_derivative 116 11.6 0.001 0.002 40.190 40.512 rebuild_ks_matrix 127 8.3 0.001 0.001 32.722 33.191 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.016 32.721 33.190 mp_waitall_1 288940 16.2 28.104 30.921 28.104 30.921 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.420 29.857 multiply_cannon_sync_h2d 59640 15.5 27.041 28.890 27.041 28.890 qs_ot_get_p 127 10.4 0.001 0.001 26.361 26.644 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.025 24.626 apply_single 127 13.6 0.001 0.001 24.025 24.626 ot_diis_step 116 11.6 0.007 0.008 24.152 24.153 init_scf_loop 11 6.9 0.000 0.001 20.266 20.267 qs_ot_p2m_diag 82 11.4 0.076 0.090 19.745 19.837 multiply_cannon_metrocomm3 59640 15.5 0.115 0.120 15.492 19.036 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.733 18.970 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.216 17.217 prepare_preconditioner 11 7.9 0.000 0.000 15.701 15.743 make_preconditioner 11 8.9 0.000 0.000 15.701 15.743 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.921 15.085 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.473 14.478 cp_fm_redistribute_end 82 14.4 11.409 14.408 11.419 14.411 cp_fm_diag_elpa_base 82 14.4 2.949 14.193 2.980 14.314 make_m2s 4970 13.5 0.103 0.110 13.736 14.174 make_images 4970 14.5 0.395 0.413 13.556 13.994 sum_up_and_integrate 127 10.3 0.088 0.107 13.703 13.720 integrate_v_rspace 127 11.3 0.003 0.004 13.614 13.633 init_scf_run 11 5.9 0.000 0.001 12.995 12.996 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.995 12.996 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.377 12.550 calculate_rho_elec 127 8.7 0.044 0.063 12.376 12.550 mp_sum_l 7804 13.0 7.911 9.263 7.911 9.263 wfi_extrapolate 11 7.9 0.001 0.001 8.937 8.937 cp_fm_cholesky_invert 11 10.9 8.893 8.901 8.893 8.901 calculate_dm_sparse 127 9.5 0.001 0.001 8.790 8.862 dbcsr_mm_accdrv_process 123452 16.2 3.334 3.471 8.027 8.555 multiply_cannon_metrocomm1 59640 15.5 0.084 0.088 5.906 8.365 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.871 8.020 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.705 7.788 make_images_data 4970 15.5 0.066 0.072 6.737 7.749 grid_integrate_task_list 127 12.3 7.095 7.416 7.095 7.416 hybrid_alltoall_any 5155 16.4 0.289 2.220 5.918 7.362 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.997 7.007 pw_transfer 1535 11.6 0.074 0.103 6.675 6.956 density_rs2pw 127 9.7 0.006 0.007 6.220 6.851 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 6.473 6.728 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.135 6.244 rs_pw_transfer 1038 11.9 0.016 0.019 5.360 5.970 fft_wrap_pw1pw2_140 519 13.2 0.443 0.506 5.601 5.776 fft3d_ps 1281 14.7 2.076 2.548 5.275 5.475 mp_alltoall_d11v 2401 14.1 4.138 5.283 4.138 5.283 grid_collocate_task_list 127 9.7 4.693 5.066 4.693 5.066 cp_fm_cholesky_decompose 22 10.9 4.609 4.624 4.609 4.624 potential_pw2rs 127 12.3 0.009 0.010 4.269 4.298 mp_sum_d 4442 12.2 3.462 4.020 3.462 4.020 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=200.435000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.818182, yerr=6.833317 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 826.855424E+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 4085 57203. MP_Allreduce 11252 946. MP_Sync 170 MP_Alltoall 1969 4976733. MP_ISendRecv 24064 47072. MP_Wait 37948 MP_comm_split 83 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 0.028 0.057 190.816 190.817 qs_mol_dyn_low 1 2.0 0.003 0.004 190.401 190.437 qs_forces 11 3.9 0.003 0.003 190.315 190.316 qs_energies 11 4.9 0.002 0.004 183.627 183.639 scf_env_do_scf 11 5.9 0.002 0.010 166.646 166.656 scf_env_do_scf_inner_loop 117 6.6 0.092 0.362 133.067 133.069 velocity_verlet 10 3.0 0.003 0.015 119.094 119.095 dbcsr_multiply_generic 2507 12.6 0.186 0.192 97.893 99.261 qs_scf_new_mos 117 7.6 0.001 0.001 94.296 94.701 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.295 94.700 ot_scf_mini 117 9.6 0.004 0.005 89.493 89.936 multiply_cannon 2507 13.6 0.478 0.530 77.680 82.251 multiply_cannon_loop 2507 14.6 1.249 1.287 74.366 77.016 ot_mini 117 10.6 0.001 0.001 50.020 50.421 mp_waitall_1 226760 16.4 25.260 39.678 25.260 39.678 multiply_cannon_multrec 30084 15.6 21.788 25.690 31.790 35.953 rebuild_ks_matrix 128 8.3 0.001 0.001 33.066 33.593 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 33.065 33.593 init_scf_loop 11 6.9 0.001 0.003 33.488 33.489 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.851 30.333 multiply_cannon_metrocomm3 30084 15.6 0.092 0.097 15.978 28.991 prepare_preconditioner 11 7.9 0.000 0.000 28.692 28.774 make_preconditioner 11 8.9 0.000 0.002 28.692 28.774 qs_ot_get_derivative 117 11.6 0.001 0.002 27.999 28.440 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.391 27.926 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.075 23.279 apply_single 128 13.6 0.001 0.001 22.075 23.278 ot_diis_step 117 11.6 0.014 0.015 21.845 21.847 qs_ot_get_p 128 10.4 0.001 0.001 21.238 21.827 multiply_cannon_sync_h2d 30084 15.6 19.050 20.801 19.050 20.801 cp_fm_cholesky_invert 11 10.9 16.844 16.856 16.844 16.856 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.436 16.477 make_m2s 5014 13.6 0.090 0.097 14.396 16.019 make_images 5014 14.6 1.163 1.359 14.185 15.809 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.274 15.276 sum_up_and_integrate 128 10.3 0.116 0.132 14.267 14.293 integrate_v_rspace 128 11.3 0.003 0.003 14.150 14.182 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.087 13.212 calculate_rho_elec 128 8.7 0.087 0.105 13.086 13.212 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.260 12.274 cp_fm_redistribute_end 83 14.4 7.131 12.205 7.140 12.206 cp_fm_diag_elpa_base 83 14.4 4.825 11.742 5.042 12.110 init_scf_run 11 5.9 0.000 0.001 11.829 11.830 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.829 11.830 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.015 11.359 make_images_data 5014 15.6 0.065 0.071 8.783 10.567 multiply_cannon_metrocomm4 27577 15.6 0.097 0.111 3.831 10.538 mp_irecv_dv 69486 16.3 3.635 10.147 3.635 10.147 dbcsr_mm_accdrv_process 62242 16.2 4.632 5.871 9.469 10.137 hybrid_alltoall_any 5200 16.5 0.342 1.496 7.494 9.913 wfi_extrapolate 11 7.9 0.001 0.001 8.330 8.330 pw_transfer 1547 11.6 0.085 0.104 7.672 7.744 grid_integrate_task_list 128 12.3 7.162 7.579 7.162 7.579 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.448 7.513 density_rs2pw 128 9.7 0.006 0.006 6.669 7.146 cp_fm_cholesky_decompose 22 10.9 6.991 7.080 6.991 7.080 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.182 6.941 calculate_dm_sparse 128 9.5 0.001 0.001 6.672 6.794 fft_wrap_pw1pw2_140 523 13.2 0.469 0.516 6.493 6.554 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.293 6.302 rs_pw_transfer 1046 11.9 0.014 0.016 5.553 6.105 mp_sum_l 7870 13.0 4.047 6.095 4.047 6.095 fft3d_ps 1291 14.7 2.775 2.926 5.822 5.870 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.411 5.579 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.351 5.426 grid_collocate_task_list 128 9.7 4.909 5.293 4.909 5.293 mp_allgather_i34 2507 14.6 1.899 5.118 1.899 5.118 mp_alltoall_d11v 2415 14.1 4.224 4.819 4.224 4.819 potential_pw2rs 128 12.3 0.015 0.018 4.749 4.763 mp_sum_d 4460 12.2 3.003 4.430 3.003 4.430 dbcsr_complete_redistribute 395 12.7 0.769 0.884 3.015 3.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.817000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=786.181818, yerr=4.018552 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 938.225664E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_ISendRecv 15872 75008. MP_Wait 29756 MP_comm_split 83 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 0.076 0.130 177.571 177.572 qs_mol_dyn_low 1 2.0 0.003 0.004 176.948 176.998 qs_forces 11 3.9 0.003 0.003 176.848 176.853 qs_energies 11 4.9 0.002 0.004 170.316 170.327 scf_env_do_scf 11 5.9 0.001 0.001 153.573 153.576 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.578 118.582 velocity_verlet 10 3.0 0.001 0.002 112.579 112.582 dbcsr_multiply_generic 2507 12.6 0.181 0.185 82.717 83.852 qs_scf_new_mos 117 7.6 0.001 0.001 81.959 82.289 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.958 82.288 ot_scf_mini 117 9.6 0.004 0.005 77.805 78.184 multiply_cannon 2507 13.6 0.503 0.532 62.842 66.979 multiply_cannon_loop 2507 14.6 0.856 0.893 59.585 62.231 ot_mini 117 10.6 0.001 0.001 42.663 43.043 init_scf_loop 11 6.9 0.000 0.001 34.896 34.904 mp_waitall_1 178456 16.5 25.763 34.848 25.763 34.848 prepare_preconditioner 11 7.9 0.000 0.000 30.882 30.930 make_preconditioner 11 8.9 0.000 0.001 30.882 30.930 rebuild_ks_matrix 128 8.3 0.001 0.001 30.218 30.717 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.217 30.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.507 29.904 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.252 27.709 multiply_cannon_multrec 20056 15.6 13.361 16.437 22.993 25.975 multiply_cannon_metrocomm3 20056 15.6 0.060 0.064 15.587 24.884 qs_ot_get_derivative 117 11.6 0.001 0.002 22.717 23.099 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.080 21.215 apply_single 128 13.6 0.001 0.001 20.080 21.215 qs_ot_get_p 128 10.4 0.001 0.002 20.469 20.923 ot_diis_step 117 11.6 0.018 0.018 19.838 19.838 qs_ot_p2m_diag 83 11.4 0.265 0.272 16.232 16.244 make_m2s 5014 13.6 0.081 0.087 14.838 15.939 make_images 5014 14.6 1.179 1.274 14.604 15.707 multiply_cannon_sync_h2d 20056 15.6 14.063 15.386 14.063 15.386 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.213 15.215 cp_fm_cholesky_invert 11 10.9 14.427 14.436 14.427 14.436 sum_up_and_integrate 128 10.3 0.134 0.146 14.175 14.211 integrate_v_rspace 128 11.3 0.003 0.004 14.042 14.080 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.019 13.057 calculate_rho_elec 128 8.7 0.132 0.146 13.019 13.056 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.046 12.047 cp_fm_redistribute_end 83 14.4 4.530 11.983 4.548 11.987 cp_fm_diag_elpa_base 83 14.4 7.005 11.400 7.415 11.878 init_scf_run 11 5.9 0.000 0.001 11.778 11.779 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.778 11.779 make_images_data 5014 15.6 0.060 0.066 9.236 10.695 hybrid_alltoall_any 5200 16.5 0.432 1.976 8.038 9.812 multiply_cannon_metrocomm4 17549 15.6 0.059 0.069 3.476 9.425 dbcsr_mm_accdrv_process 41502 16.2 5.022 6.121 9.096 9.256 mp_irecv_dv 50230 16.2 3.356 9.166 3.356 9.166 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.888 9.160 pw_transfer 1547 11.6 0.084 0.103 7.814 7.921 grid_integrate_task_list 128 12.3 7.276 7.836 7.276 7.836 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.592 7.704 cp_fm_upper_to_full 105 14.5 5.708 7.512 5.708 7.512 wfi_extrapolate 11 7.9 0.001 0.001 7.381 7.381 cp_fm_cholesky_decompose 22 10.9 7.332 7.369 7.332 7.369 density_rs2pw 128 9.7 0.006 0.006 6.514 6.969 fft_wrap_pw1pw2_140 523 13.2 0.477 0.526 6.673 6.794 dbcsr_complete_redistribute 395 12.7 1.171 1.199 4.638 6.430 calculate_dm_sparse 128 9.5 0.001 0.001 6.299 6.409 fft3d_ps 1291 14.7 2.692 2.897 5.866 5.952 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.828 5.833 rs_pw_transfer 1046 11.9 0.013 0.014 5.061 5.526 grid_collocate_task_list 128 9.7 5.076 5.464 5.076 5.464 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.543 5.251 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.444 5.235 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.932 5.083 mp_allgather_i34 2507 14.6 1.790 4.899 1.790 4.899 mp_alltoall_d11v 2415 14.1 4.294 4.859 4.294 4.859 potential_pw2rs 128 12.3 0.020 0.022 4.548 4.568 mp_sum_l 7870 13.0 3.270 4.553 3.270 4.553 calculate_first_density_matrix 1 7.0 0.001 0.002 4.218 4.220 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.356 4.127 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.026 4.060 mp_alltoall_i22 716 14.1 1.941 3.920 1.941 3.920 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.706 3.708 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.572000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.909091, yerr=10.317281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.151533E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503107. MP_ISendRecv 11776 75008. MP_Wait 28330 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.044 186.687 186.689 qs_mol_dyn_low 1 2.0 0.003 0.004 186.258 186.271 qs_forces 11 3.9 0.003 0.003 185.705 185.710 qs_energies 11 4.9 0.002 0.005 178.722 178.736 scf_env_do_scf 11 5.9 0.001 0.002 161.691 161.701 velocity_verlet 10 3.0 0.001 0.001 123.634 123.655 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 115.399 115.400 dbcsr_multiply_generic 2507 12.6 0.189 0.192 79.794 80.531 qs_scf_new_mos 117 7.6 0.001 0.001 79.981 80.253 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.981 80.252 ot_scf_mini 117 9.6 0.003 0.004 75.507 75.832 multiply_cannon 2507 13.6 0.557 0.593 55.241 58.788 multiply_cannon_loop 2507 14.6 1.184 1.211 51.423 53.189 init_scf_loop 11 6.9 0.000 0.002 46.167 46.168 ot_mini 117 10.6 0.001 0.001 42.155 42.454 prepare_preconditioner 11 7.9 0.000 0.000 42.096 42.130 make_preconditioner 11 8.9 0.000 0.001 42.096 42.130 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.776 40.719 multiply_cannon_multrec 30084 15.6 14.083 19.659 26.371 31.429 rebuild_ks_matrix 128 8.3 0.001 0.001 28.960 29.275 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 28.959 29.275 mp_waitall_1 153770 16.5 17.529 27.891 17.529 27.891 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.178 26.461 qs_ot_get_derivative 117 11.6 0.001 0.002 22.474 22.798 make_m2s 5014 13.6 0.096 0.101 20.293 21.605 make_images 5014 14.6 1.957 2.280 19.986 21.296 qs_ot_get_p 128 10.4 0.001 0.001 19.556 19.866 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.120 19.662 apply_single 128 13.6 0.001 0.001 19.119 19.661 ot_diis_step 117 11.6 0.017 0.018 19.559 19.560 cp_fm_cholesky_invert 11 10.9 16.183 16.192 16.183 16.192 cp_fm_upper_to_full 105 14.7 10.969 16.192 10.969 16.192 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.513 15.563 multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 6.526 15.284 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.235 14.237 sum_up_and_integrate 128 10.3 0.140 0.152 14.009 14.033 integrate_v_rspace 128 11.3 0.003 0.004 13.868 13.897 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.061 13.098 calculate_rho_elec 128 8.7 0.175 0.190 13.061 13.098 make_images_data 5014 15.6 0.063 0.067 10.962 12.776 dbcsr_complete_redistribute 395 12.7 1.505 1.629 8.894 12.610 multiply_cannon_sync_h2d 30084 15.6 11.708 12.450 11.708 12.450 dbcsr_mm_accdrv_process 62264 16.2 7.620 8.572 11.863 12.362 hybrid_alltoall_any 5200 16.5 0.525 2.200 9.844 11.557 copy_fm_to_dbcsr 209 11.7 0.002 0.003 7.519 11.231 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.179 11.181 init_scf_run 11 5.9 0.000 0.001 11.171 11.172 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.171 11.172 cp_fm_redistribute_end 83 14.4 1.902 11.103 1.917 11.108 cp_fm_diag_elpa_base 83 14.4 8.579 10.515 9.157 10.997 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.297 9.920 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.285 9.510 mp_alltoall_i22 716 14.1 5.472 9.161 5.472 9.161 pw_transfer 1547 11.6 0.085 0.100 7.830 7.886 grid_integrate_task_list 128 12.3 7.528 7.865 7.528 7.865 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.605 7.667 cp_fm_cholesky_decompose 22 10.9 7.520 7.608 7.520 7.608 wfi_extrapolate 11 7.9 0.001 0.001 7.518 7.519 fft_wrap_pw1pw2_140 523 13.2 0.482 0.490 6.726 6.806 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.768 6.805 density_rs2pw 128 9.7 0.005 0.006 6.193 6.598 calculate_dm_sparse 128 9.5 0.001 0.001 6.473 6.574 mp_irecv_dv 76098 16.2 2.624 6.544 2.624 6.544 fft3d_ps 1291 14.7 2.792 2.851 5.841 5.896 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.647 5.696 grid_collocate_task_list 128 9.7 5.206 5.642 5.206 5.642 mp_alltoall_d11v 2415 14.1 4.801 5.280 4.801 5.280 rs_pw_transfer 1046 11.9 0.013 0.014 4.505 4.841 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.597 4.682 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.346 4.441 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.395 4.397 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.179 4.238 potential_pw2rs 128 12.3 0.022 0.023 4.214 4.225 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.689000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1087.181818, yerr=21.953746 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 5.910121E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.513484E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592338480 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848050. MP_ISendRecv 7740 122880. MP_Wait 20114 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 172.171 172.172 qs_mol_dyn_low 1 2.0 0.003 0.005 171.717 171.813 qs_forces 11 3.9 0.002 0.003 171.609 171.613 qs_energies 11 4.9 0.002 0.002 164.318 164.329 scf_env_do_scf 11 5.9 0.001 0.001 147.053 147.066 velocity_verlet 10 3.0 0.001 0.001 112.995 112.999 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 111.478 111.480 dbcsr_multiply_generic 2529 12.6 0.183 0.188 75.790 76.319 qs_scf_new_mos 118 7.6 0.001 0.001 75.589 75.698 qs_scf_loop_do_ot 118 8.6 0.001 0.001 75.588 75.698 ot_scf_mini 118 9.6 0.003 0.004 71.107 71.209 multiply_cannon 2529 13.6 0.585 0.633 55.560 60.114 multiply_cannon_loop 2529 14.6 0.451 0.463 50.864 51.944 ot_mini 118 10.6 0.001 0.001 40.302 40.409 init_scf_loop 11 6.9 0.000 0.000 35.420 35.423 mp_waitall_1 130746 16.6 26.992 35.022 26.992 35.022 prepare_preconditioner 11 7.9 0.000 0.000 31.571 31.601 make_preconditioner 11 8.9 0.000 0.000 31.571 31.601 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.394 29.660 rebuild_ks_matrix 129 8.3 0.001 0.001 28.765 28.887 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 28.765 28.887 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.293 26.411 multiply_cannon_multrec 10116 15.6 10.500 14.705 17.864 22.531 multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 12.989 20.425 ot_diis_step 118 11.6 0.020 0.021 20.260 20.260 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.810 20.245 apply_single 129 13.6 0.001 0.001 19.810 20.245 qs_ot_get_derivative 118 11.6 0.001 0.002 19.974 20.077 make_m2s 5058 13.6 0.066 0.070 16.564 18.970 make_images 5058 14.6 2.332 2.685 16.257 18.663 cp_fm_cholesky_invert 11 10.9 17.996 18.002 17.996 18.002 qs_ot_get_p 129 10.4 0.001 0.001 17.620 17.759 sum_up_and_integrate 129 10.3 0.181 0.191 14.043 14.091 integrate_v_rspace 129 11.3 0.004 0.004 13.862 13.919 qs_ot_p2m_diag 84 11.4 0.502 0.507 13.798 13.815 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.181 13.228 calculate_rho_elec 129 8.7 0.260 0.271 13.180 13.227 make_images_data 5058 15.6 0.053 0.060 10.186 12.812 cp_dbcsr_syevd 84 12.4 0.005 0.005 12.651 12.651 multiply_cannon_sync_h2d 10116 15.6 11.620 12.420 11.620 12.420 hybrid_alltoall_any 5245 16.5 0.849 3.854 9.934 12.390 init_scf_run 11 5.9 0.000 0.001 10.522 10.522 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.522 10.522 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.646 9.647 cp_fm_diag_elpa_base 84 14.4 9.401 9.472 9.639 9.639 grid_integrate_task_list 129 12.3 7.824 8.249 7.824 8.249 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.071 8.145 cp_fm_cholesky_decompose 22 10.9 7.848 7.938 7.848 7.938 pw_transfer 1559 11.6 0.083 0.090 7.772 7.797 multiply_cannon_metrocomm1 10116 15.6 0.028 0.028 4.420 7.777 mp_allgather_i34 2529 14.6 2.902 7.682 2.902 7.682 dbcsr_mm_accdrv_process 20934 16.1 2.674 3.485 6.996 7.635 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.550 7.570 wfi_extrapolate 11 7.9 0.001 0.001 7.243 7.243 fft_wrap_pw1pw2_140 527 13.2 0.508 0.530 6.659 6.686 density_rs2pw 129 9.7 0.005 0.006 5.931 6.282 calculate_dm_sparse 129 9.5 0.001 0.001 6.135 6.248 grid_collocate_task_list 129 9.7 5.527 5.756 5.527 5.756 fft3d_ps 1301 14.7 2.744 2.824 5.695 5.732 dbcsr_complete_redistribute 397 12.7 2.144 2.242 5.312 5.689 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.547 5.554 mp_alltoall_d11v 2429 14.1 4.764 5.404 4.764 5.404 multiply_cannon_metrocomm4 7587 15.6 0.023 0.026 1.879 5.360 mp_irecv_dv 29102 15.9 1.843 5.272 1.843 5.272 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.202 5.202 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.426 4.457 rs_pw_transfer 1054 12.0 0.012 0.013 4.022 4.380 potential_pw2rs 129 12.3 0.026 0.026 4.028 4.042 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.541 3.858 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.489 3.812 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.769 3.799 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.546 3.631 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.475 3.515 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.172000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1401.909091, yerr=43.610788 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1979979923456 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 11.788211E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1983232 0.0% 0.0% 100.0% average stack size 0.0 0.0 3432.1 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 2.994954E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101480 MPI messages size (bytes): total size 1.145238E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.285357E+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 45968 35701915648 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4056 58383. MP_Allreduce 11137 1510. MP_Sync 87 MP_Alltoall 1724 36993632. MP_ISendRecv 3612 218624. MP_Wait 11682 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 0.025 0.051 289.144 289.145 qs_mol_dyn_low 1 2.0 0.003 0.004 288.597 288.617 qs_forces 11 3.9 0.003 0.003 288.494 288.496 qs_energies 11 4.9 0.002 0.002 279.901 279.905 scf_env_do_scf 11 5.9 0.001 0.001 257.868 257.876 velocity_verlet 10 3.0 0.001 0.001 208.800 208.807 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.996 133.997 init_scf_loop 11 6.9 0.000 0.000 123.615 123.618 prepare_preconditioner 11 7.9 0.000 0.000 118.921 118.955 make_preconditioner 11 8.9 0.000 0.000 118.921 118.955 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.510 116.066 qs_scf_new_mos 118 7.6 0.001 0.001 92.040 92.166 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.039 92.165 ot_scf_mini 118 9.6 0.004 0.004 87.223 87.310 dbcsr_multiply_generic 2537 12.6 0.214 0.221 84.458 85.242 cp_fm_upper_to_full 105 14.8 52.986 75.334 52.986 75.334 multiply_cannon 2537 13.6 0.718 0.759 59.056 59.689 multiply_cannon_loop 2537 14.6 0.479 0.497 54.918 56.773 ot_mini 118 10.6 0.001 0.001 45.332 45.433 dbcsr_complete_redistribute 395 12.7 3.990 4.046 29.082 41.278 copy_fm_to_dbcsr 209 11.7 0.001 0.002 25.709 37.903 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.367 35.482 rebuild_ks_matrix 129 8.3 0.001 0.001 33.529 33.639 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 33.529 33.639 mp_alltoall_i22 718 14.1 21.207 33.578 21.207 33.578 cp_fm_cholesky_invert 11 10.9 33.405 33.411 33.405 33.411 mp_waitall_1 106706 16.7 28.030 32.565 28.030 32.565 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.308 31.412 qs_ot_get_p 129 10.4 0.001 0.001 26.275 26.385 qs_ot_get_derivative 118 11.6 0.002 0.002 24.436 24.529 qs_ot_p2m_diag 83 11.4 0.879 0.885 22.209 22.239 make_m2s 5074 13.6 0.077 0.079 20.405 21.846 make_images 5074 14.6 3.819 3.928 19.922 21.363 ot_diis_step 118 11.6 0.022 0.023 20.862 20.863 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.191 20.535 apply_single 129 13.6 0.001 0.001 20.190 20.535 cp_dbcsr_syevd 83 12.4 0.005 0.006 20.480 20.483 multiply_cannon_metrocomm3 10148 15.6 0.024 0.024 18.079 19.734 multiply_cannon_multrec 10148 15.6 10.620 12.464 18.396 18.500 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.287 17.288 cp_fm_diag_elpa_base 83 14.4 12.886 14.418 17.283 17.283 sum_up_and_integrate 129 10.3 0.324 0.329 15.721 15.813 multiply_cannon_sync_h2d 10148 15.6 15.771 15.781 15.771 15.781 integrate_v_rspace 129 11.3 0.004 0.004 15.397 15.489 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.935 14.962 calculate_rho_elec 129 8.7 0.486 0.488 14.934 14.961 hybrid_alltoall_any 5260 16.5 1.310 3.054 11.136 13.319 make_images_data 5074 15.6 0.060 0.064 11.076 13.234 init_scf_run 11 5.9 0.000 0.001 12.090 12.090 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.090 12.090 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.324 9.397 dbcsr_mm_accdrv_process 20966 16.1 3.836 5.649 7.538 9.339 cp_fm_cholesky_decompose 22 10.9 8.920 8.940 8.920 8.940 grid_integrate_task_list 129 12.3 8.604 8.790 8.604 8.790 wfi_extrapolate 11 7.9 0.001 0.001 8.646 8.646 pw_transfer 1559 11.6 0.091 0.093 8.216 8.226 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 7.981 7.989 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 7.969 7.971 fft_wrap_pw1pw2_140 527 13.2 0.542 0.545 7.083 7.098 mp_alltoall_d11v 2423 14.1 6.897 7.068 6.897 7.068 calculate_dm_sparse 129 9.5 0.001 0.001 6.971 7.032 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.426 6.514 grid_collocate_task_list 129 9.7 6.387 6.424 6.387 6.424 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.052 6.137 fft3d_ps 1301 14.7 2.780 2.790 6.013 6.025 density_rs2pw 129 9.7 0.005 0.005 5.944 5.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.145000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2674.000000, yerr=167.054156 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 1.261548E+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 3059 6274. MP_Sync 4 MP_Alltoall 54 35071545. MP_ISendRecv 570 19200. MP_Wait 1302 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 0.058 0.128 85.965 85.966 qs_energies 1 2.0 0.001 0.011 85.470 85.487 ls_scf 1 3.0 0.002 0.012 84.192 84.200 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.749 72.927 multiply_cannon 111 7.7 0.017 0.020 55.871 57.178 multiply_cannon_loop 111 8.7 0.211 0.224 52.452 53.948 ls_scf_main 1 4.0 0.001 0.016 52.426 52.435 density_matrix_trs4 2 5.0 0.002 0.013 46.901 47.003 ls_scf_init_scf 1 4.0 0.001 0.003 28.672 28.720 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.032 27.077 mp_waitall_1 11316 10.9 22.599 25.343 22.599 25.343 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.919 24.951 multiply_cannon_multrec 2664 9.7 8.175 8.926 15.543 17.255 multiply_cannon_sync_h2d 2664 9.7 13.655 16.070 13.655 16.070 make_m2s 222 7.7 0.008 0.011 13.245 13.768 make_images 222 8.7 0.098 0.108 13.223 13.749 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.689 12.926 make_images_data 222 9.7 0.004 0.005 7.817 8.422 hybrid_alltoall_any 227 10.6 0.214 1.823 6.610 7.954 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.617 6.986 7.930 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.415 7.853 dbcsr_mm_accdrv_process_sort 4760 11.4 6.275 7.171 6.275 7.171 calculate_norms 4752 9.8 5.512 6.080 5.512 6.080 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.062 5.220 mp_sum_l 807 5.4 3.107 4.270 3.107 4.270 make_images_sizes 222 9.7 0.000 0.000 0.862 3.582 mp_alltoall_i44 222 10.7 0.862 3.582 0.862 3.582 multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.046 3.403 mp_irecv_dv 6231 10.9 2.029 3.373 2.029 3.373 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.328 3.218 arnoldi_extremal 4 6.8 0.000 0.000 3.159 3.203 arnoldi_normal_ev 4 7.8 0.001 0.003 3.159 3.202 ls_scf_post 1 4.0 0.001 0.006 3.093 3.101 build_subspace 16 8.4 0.009 0.012 3.063 3.065 ls_scf_store_result 1 5.0 0.000 0.000 2.843 2.879 dbcsr_special_finalize 555 9.7 0.004 0.005 2.210 2.736 dbcsr_merge_single_wm 555 10.7 0.450 0.570 2.203 2.729 make_images_pack 222 9.7 2.211 2.632 2.213 2.633 dbcsr_matrix_vector_mult 304 9.0 0.003 0.009 2.296 2.537 dbcsr_sort_data 658 11.4 2.011 2.461 2.011 2.461 dbcsr_matrix_vector_mult_local 304 10.0 2.060 2.450 2.062 2.452 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.202 2.311 buffer_matrices_ensure_size 222 8.7 1.752 2.120 1.752 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.744 1.794 rebuild_ks_matrix 3 7.3 0.000 0.000 1.734 1.784 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.057 1.734 1.784 ls_scf_initial_guess 1 5.0 0.000 0.000 1.639 1.734 ls_scf_qs_atomic_guess 1 6.0 0.000 0.014 1.639 1.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.966000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 2.118476E+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 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_ISendRecv 282 57600. MP_Wait 828 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 0.059 0.085 93.217 93.229 qs_energies 1 2.0 0.000 0.001 92.628 92.648 ls_scf 1 3.0 0.001 0.007 90.875 90.897 dbcsr_multiply_generic 111 6.7 0.016 0.022 76.540 76.909 multiply_cannon 111 7.7 0.028 0.042 54.016 58.554 ls_scf_main 1 4.0 0.000 0.002 55.560 55.572 multiply_cannon_loop 111 8.7 0.116 0.123 50.746 54.367 density_matrix_trs4 2 5.0 0.002 0.003 49.864 50.068 ls_scf_init_scf 1 4.0 0.001 0.002 31.393 31.394 mp_waitall_1 9246 10.9 22.088 30.849 22.088 30.849 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.166 30.280 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.746 27.768 multiply_cannon_multrec 1332 9.7 13.153 16.660 22.569 27.627 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 12.258 21.204 make_m2s 222 7.7 0.006 0.008 15.588 16.335 make_images 222 8.7 1.582 1.926 15.558 16.308 dbcsr_mm_accdrv_process 4041 10.4 0.372 0.949 9.017 10.510 dbcsr_mm_accdrv_process_sort 4041 11.4 8.472 9.996 8.472 9.996 make_images_data 222 9.7 0.004 0.004 9.027 9.917 hybrid_alltoall_any 227 10.6 0.520 2.447 8.343 9.324 mp_sum_l 807 5.4 5.645 9.105 5.645 9.105 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.246 7.590 mp_irecv_dv 3311 11.0 3.226 7.530 3.226 7.530 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.378 7.288 calculate_norms 2376 9.8 5.994 6.676 5.994 6.676 multiply_cannon_sync_h2d 1332 9.7 4.688 5.723 4.688 5.723 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.103 5.314 arnoldi_extremal 4 6.8 0.000 0.000 4.636 4.669 arnoldi_normal_ev 4 7.8 0.006 0.025 4.636 4.669 build_subspace 16 8.4 0.014 0.021 4.375 4.378 ls_scf_post 1 4.0 0.001 0.011 3.921 3.944 ls_scf_store_result 1 5.0 0.000 0.000 3.287 3.421 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.147 3.368 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.423 3.363 dbcsr_matrix_vector_mult_local 304 10.0 2.742 3.231 2.744 3.233 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.532 2.619 mp_allgather_i34 111 8.7 0.981 2.509 0.981 2.509 make_images_pack 222 9.7 2.028 2.425 2.030 2.427 dbcsr_sort_data 436 11.2 1.840 2.076 1.840 2.076 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.881 1.884 rebuild_ks_matrix 3 7.3 0.000 0.000 1.869 1.872 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.059 1.869 1.872 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=93.229000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1724.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 2.714083E+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 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_ISendRecv 186 57600. MP_Wait 732 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 0.039 0.058 95.004 95.005 qs_energies 1 2.0 0.000 0.000 94.320 94.328 ls_scf 1 3.0 0.000 0.001 92.913 92.921 dbcsr_multiply_generic 111 6.7 0.015 0.019 77.734 77.973 multiply_cannon 111 7.7 0.040 0.103 53.585 58.096 ls_scf_main 1 4.0 0.000 0.001 57.832 57.837 multiply_cannon_loop 111 8.7 0.100 0.106 49.976 53.590 density_matrix_trs4 2 5.0 0.002 0.003 51.890 52.055 mp_waitall_1 7374 11.0 24.412 34.225 24.412 34.225 ls_scf_init_scf 1 4.0 0.002 0.007 31.542 31.544 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.402 30.481 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.649 27.663 multiply_cannon_multrec 888 9.7 12.561 15.120 21.294 24.569 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.470 22.923 make_m2s 222 7.7 0.006 0.007 17.508 18.743 make_images 222 8.7 1.981 2.321 17.470 18.704 hybrid_alltoall_any 227 10.6 0.619 2.852 9.639 11.168 make_images_data 222 9.7 0.003 0.004 10.040 11.049 dbcsr_mm_accdrv_process 3754 10.4 0.288 0.709 8.252 9.346 dbcsr_mm_accdrv_process_sort 3754 11.4 7.745 8.925 7.745 8.925 mp_sum_l 807 5.4 5.080 8.663 5.080 8.663 multiply_cannon_sync_h2d 888 9.7 6.038 7.375 6.038 7.375 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.458 7.079 mp_irecv_dv 2335 11.1 2.442 7.021 2.442 7.021 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.896 6.816 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.520 6.538 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.273 5.467 arnoldi_extremal 4 6.8 0.000 0.000 5.100 5.118 arnoldi_normal_ev 4 7.8 0.001 0.005 5.100 5.118 build_subspace 16 8.4 0.014 0.020 4.787 4.793 calculate_norms 1584 9.8 4.264 4.599 4.264 4.599 mp_allgather_i34 111 8.7 1.439 3.980 1.439 3.980 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.456 3.793 dbcsr_matrix_vector_mult_local 304 10.0 3.027 3.595 3.029 3.597 ls_scf_post 1 4.0 0.000 0.001 3.539 3.549 ls_scf_store_result 1 5.0 0.000 0.000 3.296 3.361 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.763 2.863 make_images_sizes 222 9.7 0.000 0.000 1.152 2.604 mp_alltoall_i44 222 10.7 1.151 2.604 1.151 2.604 dbcsr_sort_data 325 11.1 1.861 2.165 1.861 2.165 make_images_pack 222 9.7 1.818 2.128 1.820 2.131 dbcsr_data_release 9322 10.9 1.317 2.067 1.317 2.067 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.005000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2215.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 3.334128E+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 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_ISendRecv 138 86400. MP_Wait 600 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.061 97.322 97.324 qs_energies 1 2.0 0.000 0.000 96.581 96.670 ls_scf 1 3.0 0.000 0.001 94.617 94.704 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.407 78.648 ls_scf_main 1 4.0 0.000 0.001 58.450 58.450 multiply_cannon 111 7.7 0.047 0.117 51.789 56.348 density_matrix_trs4 2 5.0 0.002 0.003 52.454 52.568 multiply_cannon_loop 111 8.7 0.114 0.125 46.715 49.951 ls_scf_init_scf 1 4.0 0.001 0.003 32.816 32.819 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.674 31.747 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.166 29.180 mp_waitall_1 6438 11.0 22.561 28.647 22.561 28.647 multiply_cannon_multrec 1332 9.7 14.214 17.139 22.250 25.759 make_m2s 222 7.7 0.007 0.008 20.930 22.366 make_images 222 8.7 3.145 3.593 20.879 22.318 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.153 17.146 make_images_data 222 9.7 0.004 0.005 11.624 13.283 hybrid_alltoall_any 227 10.6 0.797 3.801 10.885 12.803 dbcsr_mm_accdrv_process 3641 10.4 0.311 0.736 7.671 9.076 dbcsr_mm_accdrv_process_sort 3641 11.4 7.188 8.669 7.188 8.669 mp_sum_l 807 5.4 4.100 8.132 4.100 8.132 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.220 6.467 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.100 5.970 multiply_cannon_sync_h2d 1332 9.7 5.484 5.935 5.484 5.935 mp_irecv_dv 3229 10.9 2.077 5.922 2.077 5.922 arnoldi_extremal 4 6.8 0.000 0.000 5.242 5.255 arnoldi_normal_ev 4 7.8 0.001 0.005 5.242 5.255 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.609 4.968 build_subspace 16 8.4 0.015 0.021 4.900 4.907 mp_allgather_i34 111 8.7 2.198 4.800 2.198 4.800 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.529 4.733 calculate_norms 2376 9.8 4.185 4.562 4.185 4.562 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.593 3.887 dbcsr_matrix_vector_mult_local 304 10.0 3.198 3.697 3.200 3.699 dbcsr_sort_data 658 11.4 3.055 3.453 3.055 3.453 ls_scf_post 1 4.0 0.008 0.060 3.351 3.438 dbcsr_special_finalize 555 9.7 0.006 0.007 2.795 3.249 dbcsr_merge_single_wm 555 10.7 0.535 0.669 2.787 3.241 ls_scf_store_result 1 5.0 0.000 0.000 2.942 2.993 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.892 2.938 dbcsr_data_release 10477 10.7 1.595 2.390 1.595 2.390 dbcsr_finalize 304 7.8 0.049 0.061 1.808 1.993 qs_energies_init_hamiltonians 1 3.0 0.001 0.003 1.953 1.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.324000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2703.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 4.631245E+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 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_ISendRecv 90 115200. MP_Wait 573 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 0.040 0.054 99.305 99.306 qs_energies 1 2.0 0.000 0.000 98.447 98.451 ls_scf 1 3.0 0.000 0.000 96.524 96.531 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.300 78.520 ls_scf_main 1 4.0 0.000 0.000 62.057 62.058 multiply_cannon 111 7.7 0.096 0.153 55.540 61.142 density_matrix_trs4 2 5.0 0.002 0.003 55.073 55.169 multiply_cannon_loop 111 8.7 0.069 0.075 51.154 52.766 mp_waitall_1 5481 11.0 26.825 32.344 26.825 32.344 ls_scf_init_scf 1 4.0 0.005 0.009 30.889 30.894 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.711 29.754 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.343 27.354 multiply_cannon_multrec 444 9.7 13.963 16.153 21.133 23.029 make_m2s 222 7.7 0.004 0.005 17.884 20.275 make_images 222 8.7 3.722 4.416 17.822 20.215 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.062 17.034 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.497 14.247 make_images_data 222 9.7 0.003 0.004 10.067 12.507 hybrid_alltoall_any 227 10.6 0.789 3.756 9.894 12.304 dbcsr_mm_accdrv_process 3003 10.4 0.169 0.371 6.879 8.132 dbcsr_mm_accdrv_process_sort 3003 11.4 6.480 7.649 6.480 7.649 multiply_cannon_sync_h2d 444 9.7 6.543 7.403 6.543 7.403 mp_allgather_i34 111 8.7 2.628 7.016 2.628 7.016 arnoldi_extremal 4 6.8 0.000 0.000 5.812 5.824 arnoldi_normal_ev 4 7.8 0.002 0.005 5.812 5.824 build_subspace 16 8.4 0.015 0.020 5.425 5.433 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.781 4.921 mp_sum_l 807 5.4 2.922 4.783 2.922 4.783 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.726 4.550 mp_irecv_dv 1241 11.2 1.708 4.527 1.708 4.527 dbcsr_matrix_vector_mult 304 9.0 0.007 0.016 4.194 4.399 dbcsr_matrix_vector_mult_local 304 10.0 3.731 4.197 3.733 4.200 calculate_norms 792 9.8 3.554 3.677 3.554 3.677 ls_scf_post 1 4.0 0.000 0.000 3.578 3.582 make_images_sizes 222 9.7 0.000 0.000 1.172 3.522 mp_alltoall_i44 222 10.7 1.171 3.521 1.171 3.521 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.366 3.476 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.940 3.458 ls_scf_store_result 1 5.0 0.000 0.000 3.357 3.407 dbcsr_finalize 304 7.8 0.062 0.078 2.196 2.299 dbcsr_merge_all 275 8.9 0.473 0.529 2.046 2.133 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.306000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3628.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/71e3cc1810919009e06baaab3d678537f35e02eb_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 8.767504E+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 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_ISendRecv 84 732600. MP_Wait 309 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 0.124 0.470 108.799 108.801 qs_energies 1 2.0 0.000 0.000 106.803 106.818 ls_scf 1 3.0 0.000 0.000 103.925 103.939 dbcsr_multiply_generic 111 6.7 0.023 0.025 77.623 77.747 ls_scf_main 1 4.0 0.000 0.000 66.020 66.021 density_matrix_trs4 2 5.0 0.002 0.003 57.143 57.196 multiply_cannon 111 7.7 0.144 0.272 50.215 52.428 multiply_cannon_loop 111 8.7 0.067 0.069 46.748 47.421 ls_scf_init_scf 1 4.0 0.401 0.401 34.251 34.251 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.529 32.537 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.719 29.732 mp_waitall_1 4569 11.1 22.453 25.979 22.453 25.979 make_m2s 222 7.7 0.005 0.005 23.850 24.845 make_images 222 8.7 4.598 4.995 23.743 24.738 multiply_cannon_multrec 444 9.7 17.869 18.661 22.498 23.082 hybrid_alltoall_any 227 10.6 1.661 3.613 12.887 15.633 make_images_data 222 9.7 0.003 0.003 13.069 15.547 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.745 11.304 multiply_cannon_sync_h2d 444 9.7 8.844 8.898 8.844 8.898 arnoldi_extremal 4 6.8 0.000 0.000 7.520 7.537 arnoldi_normal_ev 4 7.8 0.004 0.015 7.520 7.537 build_subspace 16 8.4 0.026 0.036 6.963 6.973 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.576 5.740 dbcsr_matrix_vector_mult_local 304 10.0 5.124 5.434 5.127 5.436 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.018 5.256 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.815 4.904 dbcsr_mm_accdrv_process 1814 10.4 0.253 0.322 4.465 4.603 dbcsr_mm_accdrv_process_sort 1814 11.4 4.166 4.308 4.166 4.308 ls_scf_post 1 4.0 0.000 0.000 3.653 3.667 make_images_sizes 222 9.7 0.000 0.000 1.437 3.516 mp_alltoall_i44 222 10.7 1.436 3.516 1.436 3.516 mp_allgather_i34 111 8.7 1.127 3.510 1.127 3.510 ls_scf_store_result 1 5.0 0.000 0.000 3.405 3.414 calculate_norms 792 9.8 3.243 3.272 3.243 3.272 dbcsr_finalize 304 7.8 0.082 0.089 3.085 3.131 dbcsr_complete_redistribute 5 7.6 1.438 1.470 2.790 2.921 dbcsr_merge_all 275 8.9 0.892 0.914 2.870 2.912 dbcsr_data_release 12724 10.6 2.328 2.893 2.328 2.893 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.848 2.848 matrix_ls_to_qs 2 6.0 0.000 0.000 2.423 2.576 dbcsr_sort_data 325 11.1 2.441 2.501 2.441 2.501 dbcsr_new_transposed 4 7.5 0.243 0.250 2.268 2.280 dbcsr_frobenius_norm 74 6.6 2.057 2.124 2.176 2.207 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.199 dbcsr_add_anytype 103 7.2 0.860 0.891 2.132 2.198 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.190 2.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.801000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6988.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 71e3cc1810919009e06baaab3d678537f35e02eb Summary: empty Status: OK