=== 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: bbf16fba41ecaeab08bff5fdc2964a932742a5fd ################# 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 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/01 job id: 45058976 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/02 job id: 45058977 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/03 job id: 45058978 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/04 job id: 45058979 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/05 job id: 45058980 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/06 job id: 45058981 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/07 job id: 45058983 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/08 job id: 45058984 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/09 job id: 45058985 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/10 job id: 45058986 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/11 job id: 45058987 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/12 job id: 45058988 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/13 job id: 45058990 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/14 job id: 45058992 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/15 job id: 45058993 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/16 job id: 45058995 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/17 job id: 45058997 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/18 job id: 45058998 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/19 job id: 45058999 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/20 job id: 45059000 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/21 job id: 45059001 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/22 job id: 45059002 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/23 job id: 45059003 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/24 job id: 45059004 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/25 job id: 45059005 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/26 job id: 45059006 --- 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 0.021 0.034 134.770 134.770 farming_run 1 2.0 134.113 134.114 134.740 134.743 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.455567E+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 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 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 0.026 115.978 115.978 qs_energies 1 2.0 0.000 0.000 115.699 115.700 mp2_main 1 3.0 0.000 0.000 113.604 113.606 mp2_gpw_main 1 4.0 0.019 0.022 112.680 112.681 mp2_ri_gpw_compute_in 1 5.0 0.172 0.182 93.623 94.029 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.489 55.896 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.170 41.799 47.123 get_2c_integrals 1 6.0 0.001 0.009 37.324 37.961 integrate_v_rspace 273 8.0 0.434 0.452 25.213 30.365 pw_transfer 6555 10.6 0.374 0.390 27.436 28.126 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.106 26.753 grid_integrate_task_list 273 9.0 21.002 26.652 21.002 26.652 fft_wrap_pw1pw2_100 2178 12.4 1.167 1.301 23.626 24.264 compute_2c_integrals 1 7.0 0.002 0.003 19.415 19.416 rpa_ri_compute_en 1 5.0 0.001 0.002 18.952 19.273 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.864 19.131 mp2_eri_2c_integrate_gpw 1 9.0 2.371 2.422 18.861 19.127 cp_fm_cholesky_decompose 12 8.2 17.967 18.593 17.967 18.593 cholesky_decomp 1 7.0 0.000 0.000 16.766 17.395 fft3d_s 5443 13.4 16.177 16.694 16.199 16.714 ao_to_mo_and_store_B_mult_1 272 7.0 10.848 15.557 10.848 15.557 calculate_wavefunction 272 8.0 5.379 5.548 12.511 13.118 rpa_num_int 1 6.0 0.000 0.001 10.638 10.639 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.610 10.639 calc_mat_Q 8 8.0 0.000 0.000 9.366 9.468 contract_S_to_Q 8 9.0 0.000 0.000 8.786 8.888 calc_potential_gpw 544 9.5 0.005 0.006 8.288 8.604 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.218 8.484 parallel_gemm_fm 14 9.1 0.000 0.000 8.364 8.466 parallel_gemm_fm_cosma 14 10.1 8.364 8.466 8.364 8.466 potential_pw2rs 545 10.0 0.108 0.111 7.688 8.335 create_integ_mat 1 6.0 0.022 0.028 7.810 7.811 collocate_single_gaussian 272 10.0 0.039 0.042 7.453 7.668 array2fm 1 7.0 0.000 0.000 6.664 7.178 pw_scatter_s 2720 13.7 4.447 4.620 4.447 4.620 pw_gather_s 2722 13.2 3.900 4.297 3.900 4.297 array2fm_buffer_send 1 8.0 3.000 3.146 3.000 3.146 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.681245, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 0.029 0.042 398.985 398.986 farming_run 1 2.0 397.972 397.976 398.937 398.940 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.231553E+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 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.041 210.369 210.370 qs_energies 1 2.0 0.007 0.029 210.077 210.091 scf_env_do_scf 1 3.0 0.000 0.000 106.468 106.468 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.434 105.442 rebuild_ks_matrix 4 6.0 0.000 0.000 105.433 105.440 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.063 105.433 105.440 hfx_ks_matrix 4 8.0 0.001 0.001 105.020 105.024 integrate_four_center 4 9.0 0.145 0.457 105.020 105.023 mp2_main 1 3.0 0.005 0.017 103.285 103.306 mp2_gpw_main 1 4.0 0.040 0.074 102.213 102.233 integrate_four_center_main 4 10.0 0.091 0.485 96.658 99.640 integrate_four_center_bin 264 11.0 96.567 99.630 96.567 99.630 init_scf_loop 1 4.0 0.000 0.000 92.117 92.117 mp2_ri_gpw_compute_in 1 5.0 0.066 0.088 74.770 75.832 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.386 55.447 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.163 42.138 47.164 integrate_v_rspace 95 8.0 0.398 0.575 28.543 33.347 pw_transfer 2240 10.6 0.145 0.173 29.870 30.235 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.897 29.216 mp2_ri_gpw_compute_en 1 5.0 0.061 0.095 27.267 28.987 grid_integrate_task_list 95 9.0 23.809 28.834 23.809 28.834 ao_to_mo_and_store_B_mult_1 91 7.0 10.562 27.972 10.562 27.972 fft_wrap_pw1pw2_100 730 12.4 1.258 1.437 26.576 26.922 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.899 25.465 25.474 get_2c_integrals 1 6.0 0.001 0.005 20.277 20.314 compute_2c_integrals 1 7.0 0.007 0.031 19.249 19.258 compute_2c_integrals_loop_lm 1 8.0 0.003 0.007 18.779 19.056 mp2_eri_2c_integrate_gpw 1 9.0 1.745 1.925 18.776 19.055 fft3d_s 1823 13.4 18.378 18.655 18.391 18.668 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.347 14.348 calculate_wavefunction 91 8.0 2.015 2.052 9.743 9.943 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.580 8.822 9.310 potential_pw2rs 186 10.0 0.034 0.035 8.614 9.216 mp2_ri_gpw_compute_en_comm 22 7.0 0.475 0.495 8.418 8.922 local_gemm 172 8.0 8.266 8.755 8.266 8.755 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.002 8.192 8.543 collocate_single_gaussian 91 10.0 0.018 0.048 7.843 8.097 calc_potential_gpw 182 9.5 0.002 0.002 7.904 8.070 mp_sendrecv_dm3 2068 8.0 6.517 7.015 6.517 7.015 mp2_ri_gpw_compute_en_ener 172 7.0 6.338 6.436 6.338 6.436 mp_sync 38 10.4 3.036 6.377 3.036 6.377 pw_gather_s 912 13.2 4.914 5.417 4.914 5.417 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.221662, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1518.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 451.592192E+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 578368. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.051 55.189 55.191 qs_mol_dyn_low 1 2.0 0.003 0.003 54.928 54.936 qs_forces 11 3.9 0.002 0.002 54.459 54.460 qs_energies 11 4.9 0.002 0.006 52.920 52.935 scf_env_do_scf 11 5.9 0.001 0.002 46.521 46.522 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 44.247 44.248 dbcsr_multiply_generic 2286 12.5 0.096 0.099 34.672 35.106 qs_scf_new_mos 108 7.5 0.000 0.001 33.311 33.600 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.311 33.599 ot_scf_mini 108 9.5 0.002 0.003 31.595 31.824 multiply_cannon 2286 13.5 0.187 0.194 26.572 28.298 multiply_cannon_loop 2286 14.5 1.483 1.555 25.739 27.371 velocity_verlet 10 3.0 0.001 0.001 27.322 27.327 ot_mini 108 10.5 0.001 0.001 20.198 20.449 qs_ot_get_derivative 108 11.5 0.001 0.001 17.221 17.424 mp_waitall_1 245248 16.5 9.119 15.333 9.119 15.333 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 6.224 13.793 multiply_cannon_multrec 54864 15.5 4.176 6.505 7.719 11.314 rebuild_ks_matrix 119 8.3 0.000 0.000 8.407 8.552 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.014 8.407 8.552 multiply_cannon_sync_h2d 54864 15.5 5.817 7.945 5.817 7.945 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.428 7.565 mp_sum_l 7207 12.9 5.833 7.552 5.833 7.552 qs_ot_get_p 119 10.4 0.001 0.001 6.668 6.959 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.722 6.162 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.844 5.963 init_scf_run 11 5.9 0.000 0.001 5.124 5.125 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.124 5.125 sum_up_and_integrate 119 10.3 0.012 0.014 4.893 4.900 integrate_v_rspace 119 11.3 0.002 0.002 4.881 4.889 dbcsr_mm_accdrv_process 76910 16.1 1.180 1.841 3.467 4.881 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.649 4.759 calculate_rho_elec 119 8.7 0.011 0.017 4.649 4.759 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.808 3.884 multiply_cannon_metrocomm1 54864 15.5 0.052 0.057 1.985 3.784 rs_pw_transfer 974 11.9 0.012 0.013 3.139 3.267 calculate_dm_sparse 119 9.5 0.000 0.000 3.041 3.152 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.909 3.098 apply_single 119 13.6 0.000 0.000 2.908 3.098 jit_kernel_multiply 13 15.8 2.225 2.994 2.225 2.994 cp_dbcsr_syevd 50 12.0 0.003 0.005 2.932 2.932 calculate_first_density_matrix 1 7.0 0.000 0.002 2.809 2.812 density_rs2pw 119 9.7 0.004 0.004 2.600 2.726 ot_diis_step 108 11.5 0.006 0.006 2.697 2.698 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.679 2.680 cp_fm_redistribute_end 50 14.0 2.432 2.650 2.438 2.652 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.510 2.560 cp_fm_diag_elpa_base 50 14.0 0.211 2.551 0.212 2.559 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.513 2.515 acc_transpose_blocks 54864 15.5 0.233 0.253 1.810 2.285 pw_transfer 1439 11.6 0.053 0.058 2.167 2.258 wfi_extrapolate 11 7.9 0.001 0.001 2.254 2.254 init_scf_loop 11 6.9 0.001 0.005 2.251 2.252 potential_pw2rs 119 12.3 0.004 0.004 2.209 2.238 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.090 2.185 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.143 2.183 grid_integrate_task_list 119 12.3 2.011 2.106 2.011 2.106 mp_sum_d 4127 12.0 1.338 2.022 1.338 2.022 make_m2s 4572 13.5 0.054 0.056 1.966 2.020 fft3d_ps 1201 14.6 0.369 0.475 1.862 1.951 make_images 4572 14.5 0.132 0.138 1.884 1.936 fft_wrap_pw1pw2_140 487 13.2 0.081 0.095 1.609 1.705 mp_alltoall_d11v 2130 13.8 1.502 1.671 1.502 1.671 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.498 1.521 mp_waitany 12084 13.8 1.283 1.433 1.283 1.433 grid_collocate_task_list 119 9.7 1.289 1.356 1.289 1.356 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.746 1.146 acc_transpose_blocks_kernels 54864 16.5 0.255 0.387 0.815 1.123 prepare_preconditioner 11 7.9 0.000 0.001 1.078 1.106 make_preconditioner 11 8.9 0.000 0.002 1.078 1.106 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.191000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.448576E+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 1439057. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.079 43.930 43.931 qs_mol_dyn_low 1 2.0 0.003 0.003 43.592 43.601 qs_forces 11 3.9 0.002 0.002 43.312 43.313 qs_energies 11 4.9 0.001 0.005 41.618 41.621 scf_env_do_scf 11 5.9 0.001 0.001 32.616 32.616 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.031 30.031 dbcsr_multiply_generic 2286 12.5 0.101 0.105 25.569 25.956 multiply_cannon 2286 13.5 0.206 0.217 20.251 21.798 qs_scf_new_mos 108 7.5 0.001 0.001 20.496 20.747 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.496 20.746 multiply_cannon_loop 2286 14.5 0.893 0.961 19.076 20.609 ot_scf_mini 108 9.5 0.002 0.003 19.603 19.775 velocity_verlet 10 3.0 0.001 0.001 19.026 19.032 mp_waitall_1 200699 16.5 7.470 14.022 7.470 14.022 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 5.739 12.583 ot_mini 108 10.5 0.001 0.001 12.124 12.365 qs_ot_get_derivative 108 11.5 0.001 0.001 9.630 9.808 multiply_cannon_multrec 27432 15.5 1.964 4.537 5.893 8.642 init_scf_run 11 5.9 0.000 0.001 7.772 7.773 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.772 7.773 rebuild_ks_matrix 119 8.3 0.000 0.000 7.439 7.580 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 7.439 7.580 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.598 6.726 calculate_first_density_matrix 1 7.0 0.000 0.002 6.195 6.197 dbcsr_mm_accdrv_process 47894 16.0 3.044 5.142 3.862 5.683 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.886 4.888 qs_ot_get_p 119 10.4 0.001 0.001 4.523 4.753 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.638 4.681 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.718 4.571 acc_transpose_blocks 27432 15.5 0.109 0.113 3.400 4.421 sum_up_and_integrate 119 10.3 0.026 0.028 4.359 4.366 integrate_v_rspace 119 11.3 0.002 0.002 4.332 4.339 mp_sum_l 7207 12.9 2.225 4.238 2.225 4.238 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.076 4.145 apply_single 119 13.6 0.000 0.000 3.076 4.145 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.998 4.042 calculate_rho_elec 119 8.7 0.021 0.024 3.998 4.041 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 2.870 3.815 jit_kernel_transpose 5 15.5 2.690 3.553 2.690 3.553 rs_pw_transfer 974 11.9 0.010 0.012 2.809 3.171 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.990 3.009 calculate_dm_sparse 119 9.5 0.000 0.001 2.920 2.999 make_m2s 4572 13.5 0.052 0.054 2.646 2.914 make_images 4572 14.5 0.200 0.237 2.557 2.821 multiply_cannon_sync_h2d 27432 15.5 2.191 2.800 2.191 2.800 density_rs2pw 119 9.7 0.004 0.004 2.321 2.703 init_scf_loop 11 6.9 0.001 0.004 2.561 2.561 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.534 2.534 ot_diis_step 108 11.5 0.011 0.011 2.432 2.432 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.260 2.352 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.160 2.161 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.141 2.149 cp_fm_redistribute_end 50 14.0 1.788 2.135 1.792 2.136 pw_transfer 1439 11.6 0.065 0.071 2.088 2.126 potential_pw2rs 119 12.3 0.006 0.006 2.071 2.081 cp_fm_diag_elpa_base 50 14.0 0.329 2.018 0.342 2.071 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.996 2.037 grid_integrate_task_list 119 12.3 1.837 1.924 1.837 1.924 jit_kernel_multiply 10 16.1 0.765 1.906 0.765 1.906 fft3d_ps 1201 14.6 0.514 0.563 1.696 1.737 make_images_data 4572 15.5 0.044 0.051 1.199 1.666 prepare_preconditioner 11 7.9 0.000 0.000 1.576 1.603 make_preconditioner 11 8.9 0.000 0.000 1.576 1.603 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.048 1.579 fft_wrap_pw1pw2_140 487 13.2 0.080 0.088 1.506 1.544 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.472 1.529 wfi_extrapolate 11 7.9 0.001 0.001 1.497 1.497 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 0.387 1.447 mp_alltoall_d11v 2130 13.8 1.255 1.415 1.255 1.415 mp_allgather_i34 2286 14.5 0.620 1.404 0.620 1.404 grid_collocate_task_list 119 9.7 1.226 1.370 1.226 1.370 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.220 1.266 mp_sum_d 4127 12.0 0.659 1.112 0.659 1.112 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.946 0.947 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.903 0.917 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.146 0.549 0.914 make_images_sizes 4572 15.5 0.005 0.005 0.632 0.897 mp_alltoall_i44 4572 16.5 0.627 0.893 0.627 0.893 mp_waitany 5720 13.7 0.525 0.889 0.525 0.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=43.931000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.600620 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 521.658368E+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_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 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 0.072 0.121 36.273 36.275 qs_mol_dyn_low 1 2.0 0.004 0.007 35.835 35.846 qs_forces 11 3.9 0.005 0.024 35.675 35.678 qs_energies 11 4.9 0.003 0.009 34.040 34.070 scf_env_do_scf 11 5.9 0.002 0.012 26.189 26.189 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.462 23.464 dbcsr_multiply_generic 2286 12.5 0.094 0.096 19.439 19.520 multiply_cannon 2286 13.5 0.196 0.204 16.061 16.789 multiply_cannon_loop 2286 14.5 0.630 0.667 15.252 16.015 velocity_verlet 10 3.0 0.001 0.002 15.809 15.813 qs_scf_new_mos 108 7.5 0.001 0.001 14.865 14.886 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.865 14.885 ot_scf_mini 108 9.5 0.002 0.003 14.140 14.153 ot_mini 108 10.5 0.001 0.001 8.749 8.761 qs_ot_get_derivative 108 11.5 0.001 0.001 7.251 7.264 multiply_cannon_multrec 18288 15.5 1.934 2.874 6.766 7.098 rebuild_ks_matrix 119 8.3 0.000 0.000 6.638 6.658 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.017 6.638 6.658 init_scf_run 11 5.9 0.000 0.001 6.599 6.599 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.599 6.599 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.892 5.903 dbcsr_mm_accdrv_process 38222 16.0 3.945 5.364 4.749 5.582 calculate_first_density_matrix 1 7.0 0.001 0.003 5.278 5.280 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.651 4.653 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.494 4.500 acc_transpose_blocks 18288 15.5 0.076 0.077 4.190 4.238 sum_up_and_integrate 119 10.3 0.031 0.032 4.151 4.159 integrate_v_rspace 119 11.3 0.002 0.003 4.120 4.132 mp_waitall_1 158411 16.6 2.784 3.995 2.784 3.995 acc_transpose_blocks_kernels 18288 16.5 0.209 0.217 3.753 3.789 qs_rho_update_rho_low 119 7.7 0.004 0.032 3.710 3.718 calculate_rho_elec 119 8.7 0.031 0.032 3.705 3.717 jit_kernel_transpose 5 15.6 3.543 3.572 3.543 3.572 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.708 3.336 qs_ot_get_p 119 10.4 0.001 0.002 3.233 3.248 rs_pw_transfer 974 11.9 0.009 0.010 2.520 2.777 init_scf_loop 11 6.9 0.004 0.021 2.708 2.712 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.413 2.466 density_rs2pw 119 9.7 0.004 0.004 2.172 2.436 apply_preconditioner_dbcsr 119 12.6 0.001 0.003 2.046 2.371 apply_single 119 13.6 0.000 0.000 2.046 2.371 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.115 2.119 pw_transfer 1439 11.6 0.065 0.071 2.106 2.117 make_m2s 4572 13.5 0.044 0.045 1.893 2.052 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.013 2.027 make_images 4572 14.5 0.190 0.201 1.807 1.966 potential_pw2rs 119 12.3 0.007 0.008 1.901 1.910 grid_integrate_task_list 119 12.3 1.803 1.904 1.803 1.904 calculate_dm_sparse 119 9.5 0.000 0.000 1.893 1.903 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.859 1.859 prepare_preconditioner 11 7.9 0.000 0.001 1.817 1.822 make_preconditioner 11 8.9 0.000 0.002 1.816 1.822 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.661 1.747 fft3d_ps 1201 14.6 0.523 0.545 1.693 1.707 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.632 1.634 cp_fm_redistribute_end 50 14.0 1.217 1.612 1.218 1.612 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.593 1.599 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.576 1.590 cp_fm_diag_elpa_base 50 14.0 0.378 1.531 0.392 1.576 multiply_cannon_sync_h2d 18288 15.5 1.422 1.568 1.422 1.568 ot_diis_step 108 11.5 0.011 0.013 1.478 1.479 mp_sum_l 7207 12.9 1.121 1.446 1.121 1.446 grid_collocate_task_list 119 9.7 1.214 1.366 1.214 1.366 jit_kernel_multiply 7 16.0 0.752 1.341 0.752 1.341 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.266 wfi_extrapolate 11 7.9 0.001 0.001 1.235 1.235 make_images_data 4572 15.5 0.044 0.048 0.851 1.044 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.993 0.996 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.728 0.948 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.872 0.892 mp_alltoall_z22v 1201 16.6 0.763 0.869 0.763 0.869 mp_alltoall_d11v 2130 13.8 0.757 0.854 0.757 0.854 mp_waitany 9880 13.7 0.558 0.843 0.558 0.843 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.834 0.836 rs_pw_transfer_RS2PW_140 130 11.5 0.121 0.143 0.544 0.806 cp_fm_cholesky_invert 11 10.9 0.770 0.774 0.770 0.774 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=36.275000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.909091, yerr=1.831767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 554.668032E+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_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 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 0.011 0.027 38.777 38.778 qs_mol_dyn_low 1 2.0 0.003 0.003 38.618 38.625 qs_forces 11 3.9 0.002 0.002 37.957 37.958 qs_energies 11 4.9 0.001 0.002 36.195 36.200 scf_env_do_scf 11 5.9 0.000 0.001 28.372 28.373 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.929 24.929 dbcsr_multiply_generic 2286 12.5 0.100 0.102 21.097 21.202 velocity_verlet 10 3.0 0.001 0.001 18.610 18.637 multiply_cannon 2286 13.5 0.227 0.271 17.387 17.952 multiply_cannon_loop 2286 14.5 0.930 0.958 16.436 16.835 qs_scf_new_mos 108 7.5 0.001 0.001 16.213 16.262 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.213 16.261 ot_scf_mini 108 9.5 0.002 0.003 15.278 15.329 ot_mini 108 10.5 0.001 0.001 9.431 9.492 multiply_cannon_multrec 27432 15.5 2.367 3.058 8.755 9.252 qs_ot_get_derivative 108 11.5 0.001 0.001 7.637 7.689 dbcsr_mm_accdrv_process 47916 15.9 5.409 7.032 6.296 7.563 rebuild_ks_matrix 119 8.3 0.000 0.000 6.745 6.806 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.744 6.805 init_scf_run 11 5.9 0.000 0.001 6.487 6.487 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.487 6.487 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.977 6.030 calculate_first_density_matrix 1 7.0 0.000 0.000 5.083 5.086 mp_waitall_1 137007 16.6 3.510 4.765 3.510 4.765 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.663 4.664 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.475 4.496 acc_transpose_blocks 27432 15.5 0.112 0.114 2.625 4.329 sum_up_and_integrate 119 10.3 0.035 0.039 3.924 3.933 integrate_v_rspace 119 11.3 0.002 0.003 3.888 3.899 acc_transpose_blocks_kernels 27432 16.5 0.266 0.273 2.002 3.699 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.661 3.690 calculate_rho_elec 119 8.7 0.040 0.046 3.661 3.690 jit_kernel_transpose 5 15.6 1.736 3.429 1.736 3.429 init_scf_loop 11 6.9 0.000 0.000 3.423 3.423 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.886 3.391 qs_ot_get_p 119 10.4 0.001 0.001 3.249 3.320 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 1.575 2.952 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.133 2.577 apply_single 119 13.6 0.000 0.000 2.132 2.577 prepare_preconditioner 11 7.9 0.000 0.000 2.549 2.558 make_preconditioner 11 8.9 0.000 0.000 2.549 2.558 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.156 2.484 multiply_cannon_metrocomm1 27432 15.5 0.033 0.034 1.038 2.478 make_m2s 4572 13.5 0.054 0.055 2.221 2.345 rs_pw_transfer 974 11.9 0.009 0.010 2.087 2.281 density_rs2pw 119 9.7 0.004 0.004 2.070 2.256 make_images 4572 14.5 0.271 0.332 2.114 2.236 pw_transfer 1439 11.6 0.065 0.071 2.173 2.212 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.080 2.124 calculate_dm_sparse 119 9.5 0.000 0.000 2.037 2.094 qs_ot_p2m_diag 50 11.0 0.015 0.022 1.993 2.002 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.900 1.927 grid_integrate_task_list 119 12.3 1.829 1.893 1.829 1.893 jit_kernel_multiply 10 15.9 0.826 1.853 0.826 1.853 fft3d_ps 1201 14.6 0.558 0.607 1.756 1.796 fft_wrap_pw1pw2_140 487 13.2 0.088 0.094 1.718 1.765 ot_diis_step 108 11.5 0.012 0.012 1.755 1.756 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.679 1.680 potential_pw2rs 119 12.3 0.008 0.009 1.656 1.660 mp_sum_l 7207 12.9 1.059 1.592 1.059 1.592 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.440 1.441 cp_fm_redistribute_end 50 14.0 0.954 1.418 0.955 1.418 cp_fm_diag_elpa_base 50 14.0 0.442 1.352 0.461 1.391 grid_collocate_task_list 119 9.7 1.222 1.365 1.222 1.365 wfi_extrapolate 11 7.9 0.001 0.001 1.354 1.354 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.222 1.231 cp_fm_upper_to_full 72 13.5 0.802 1.116 0.802 1.116 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.092 1.111 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.085 1.085 dbcsr_complete_redistribute 329 12.2 0.119 0.144 0.777 1.050 multiply_cannon_sync_h2d 27432 15.5 0.999 1.049 0.999 1.049 make_images_data 4572 15.5 0.045 0.048 0.875 1.015 hybrid_alltoall_any 4725 16.4 0.061 0.151 0.748 0.946 mp_alltoall_d11v 2130 13.8 0.743 0.905 0.743 0.905 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.858 0.864 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.575 0.844 mp_alltoall_z22v 1201 16.6 0.783 0.824 0.783 0.824 cp_fm_cholesky_invert 11 10.9 0.774 0.778 0.774 0.778 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.778000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.272727, yerr=2.178027 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 605.483008E+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_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 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 0.028 0.054 32.574 32.582 qs_mol_dyn_low 1 2.0 0.003 0.003 32.319 32.388 qs_forces 11 3.9 0.002 0.002 31.596 31.597 qs_energies 11 4.9 0.001 0.001 29.852 29.855 scf_env_do_scf 11 5.9 0.000 0.001 22.903 22.903 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 20.231 20.232 velocity_verlet 10 3.0 0.001 0.001 15.735 15.779 dbcsr_multiply_generic 2286 12.5 0.093 0.096 14.777 14.909 multiply_cannon 2286 13.5 0.233 0.244 11.975 12.349 qs_scf_new_mos 108 7.5 0.001 0.001 11.767 11.790 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.767 11.789 multiply_cannon_loop 2286 14.5 0.328 0.338 11.031 11.288 ot_scf_mini 108 9.5 0.002 0.002 11.071 11.093 rebuild_ks_matrix 119 8.3 0.000 0.000 6.235 6.257 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.015 6.235 6.257 ot_mini 108 10.5 0.001 0.001 6.167 6.191 multiply_cannon_multrec 9144 15.5 1.607 1.823 5.765 5.975 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.563 5.583 init_scf_run 11 5.9 0.000 0.001 5.497 5.497 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.497 5.497 qs_ot_get_derivative 108 11.5 0.001 0.001 4.839 4.861 calculate_first_density_matrix 1 7.0 0.000 0.000 4.278 4.279 dbcsr_mm_accdrv_process 12550 15.8 3.197 4.071 4.058 4.132 sum_up_and_integrate 119 10.3 0.038 0.043 3.857 3.862 integrate_v_rspace 119 11.3 0.003 0.003 3.818 3.824 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.801 3.807 calculate_rho_elec 119 8.7 0.060 0.061 3.801 3.807 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.533 3.534 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.359 3.368 acc_transpose_blocks 9144 15.5 0.038 0.039 3.068 3.111 qs_ot_get_p 119 10.4 0.001 0.001 3.072 3.101 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 2.828 2.871 jit_kernel_transpose 5 15.6 2.712 2.757 2.712 2.757 init_scf_loop 11 6.9 0.000 0.000 2.645 2.647 mp_waitall_1 115863 16.7 1.869 2.445 1.869 2.445 pw_transfer 1439 11.6 0.066 0.069 2.314 2.325 density_rs2pw 119 9.7 0.004 0.004 2.118 2.264 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.220 2.233 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.059 2.062 make_m2s 4572 13.5 0.034 0.035 1.910 2.046 rs_pw_transfer 974 11.9 0.008 0.009 1.892 2.031 calculate_dm_sparse 119 9.5 0.000 0.000 1.947 1.965 make_images 4572 14.5 0.268 0.302 1.820 1.954 grid_integrate_task_list 119 12.3 1.854 1.924 1.854 1.924 fft3d_ps 1201 14.6 0.565 0.576 1.881 1.892 cp_dbcsr_syevd 50 12.0 0.004 0.005 1.854 1.854 prepare_preconditioner 11 7.9 0.000 0.000 1.851 1.854 make_preconditioner 11 8.9 0.000 0.000 1.851 1.854 fft_wrap_pw1pw2_140 487 13.2 0.086 0.089 1.804 1.818 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.731 1.760 jit_kernel_multiply 10 15.6 0.822 1.739 0.822 1.739 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.606 1.622 potential_pw2rs 119 12.3 0.010 0.011 1.561 1.567 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.542 1.544 cp_fm_redistribute_end 50 14.0 0.768 1.511 0.769 1.512 cp_fm_diag_elpa_base 50 14.0 0.697 1.432 0.741 1.489 grid_collocate_task_list 119 9.7 1.275 1.398 1.275 1.398 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.352 1.358 ot_diis_step 108 11.5 0.012 0.013 1.314 1.314 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.224 1.226 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.210 1.221 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.187 1.219 apply_single 119 13.6 0.000 0.000 1.187 1.219 wfi_extrapolate 11 7.9 0.001 0.001 1.167 1.167 make_images_data 4572 15.5 0.039 0.042 0.908 1.093 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.849 1.076 mp_alltoall_d11v 2130 13.8 0.843 0.973 0.843 0.973 cp_fm_cholesky_invert 11 10.9 0.960 0.964 0.960 0.964 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.869 0.922 mp_alltoall_z22v 1201 16.6 0.765 0.825 0.765 0.825 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.797 0.800 multiply_cannon_sync_h2d 9144 15.5 0.718 0.778 0.718 0.778 md_output 10 3.0 0.000 0.000 0.050 0.769 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.755 0.763 mp_allgather_i34 2286 14.5 0.278 0.748 0.278 0.748 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.473 0.735 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.678 0.731 mp_sum_dm 438 4.9 0.681 0.729 0.681 0.729 md_write_output 11 3.9 0.043 0.671 0.046 0.707 update_particle_set 20 4.0 0.000 0.000 0.659 0.703 yz_to_x 606 15.1 0.264 0.276 0.672 0.693 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.412 0.673 mp_sum_l 7207 12.9 0.465 0.669 0.465 0.669 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=32.582000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=575.000000, yerr=4.972652 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 753.844224E+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_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.066 0.086 45.070 45.076 qs_mol_dyn_low 1 2.0 0.003 0.003 44.553 44.561 qs_forces 11 3.9 0.012 0.026 44.111 44.112 qs_energies 11 4.9 0.001 0.002 42.062 42.076 scf_env_do_scf 11 5.9 0.001 0.001 35.573 35.573 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 27.267 27.268 velocity_verlet 10 3.0 0.001 0.001 24.882 24.935 dbcsr_multiply_generic 2286 12.5 0.101 0.101 18.723 18.869 qs_scf_new_mos 108 7.5 0.001 0.001 16.966 17.054 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.965 17.054 ot_scf_mini 108 9.5 0.002 0.002 15.856 15.947 multiply_cannon 2286 13.5 0.302 0.311 14.508 15.404 multiply_cannon_loop 2286 14.5 0.343 0.355 13.151 14.069 ot_mini 108 10.5 0.001 0.001 9.357 9.469 multiply_cannon_multrec 9144 15.5 3.583 5.047 8.786 8.863 init_scf_loop 11 6.9 0.000 0.000 8.273 8.274 rebuild_ks_matrix 119 8.3 0.000 0.000 7.681 7.817 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.015 7.680 7.817 qs_ot_get_derivative 108 11.5 0.001 0.001 7.279 7.372 prepare_preconditioner 11 7.9 0.000 0.000 7.229 7.241 make_preconditioner 11 8.9 0.000 0.000 7.229 7.241 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.753 7.113 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.943 7.066 dbcsr_mm_accdrv_process 12550 15.8 4.302 5.686 5.083 6.409 cp_fm_upper_to_full 72 14.2 3.226 4.638 3.226 4.638 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.512 4.517 calculate_rho_elec 119 8.7 0.118 0.121 4.511 4.517 init_scf_run 11 5.9 0.000 0.001 4.412 4.412 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.411 4.411 sum_up_and_integrate 119 10.3 0.066 0.067 4.264 4.281 integrate_v_rspace 119 11.3 0.003 0.003 4.198 4.215 qs_ot_get_p 119 10.4 0.001 0.001 3.657 3.785 mp_waitall_1 94719 16.7 2.604 3.597 2.604 3.597 pw_transfer 1439 11.6 0.068 0.069 3.046 3.063 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.603 3.048 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.947 2.963 dbcsr_complete_redistribute 329 12.2 0.286 0.289 2.102 2.940 calculate_first_density_matrix 1 7.0 0.000 0.000 2.841 2.841 make_m2s 4572 13.5 0.037 0.038 2.492 2.727 make_images 4572 14.5 0.353 0.387 2.370 2.604 fft3d_ps 1201 14.6 0.595 0.603 2.572 2.586 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.729 2.569 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.259 2.567 apply_single 119 13.6 0.000 0.000 2.259 2.567 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.556 2.556 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.437 2.454 density_rs2pw 119 9.7 0.004 0.004 2.424 2.446 mp_alltoall_i22 627 13.8 1.530 2.427 1.530 2.427 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.470 2.306 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.372 2.280 qs_ot_p2m_diag 50 11.0 0.042 0.043 2.277 2.279 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.192 2.245 calculate_dm_sparse 119 9.5 0.000 0.000 2.200 2.215 grid_integrate_task_list 119 12.3 2.061 2.078 2.061 2.078 ot_diis_step 108 11.5 0.014 0.014 2.049 2.049 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.990 1.991 mp_sum_l 7207 12.9 1.194 1.928 1.194 1.928 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.788 1.836 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.788 1.800 cp_fm_cholesky_invert 11 10.9 1.685 1.689 1.685 1.689 rs_pw_transfer 974 11.9 0.009 0.010 1.656 1.686 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.650 1.650 cp_fm_diag_elpa_base 50 14.0 1.502 1.556 1.648 1.648 potential_pw2rs 119 12.3 0.014 0.015 1.628 1.643 grid_collocate_task_list 119 9.7 1.492 1.506 1.492 1.506 make_images_data 4572 15.5 0.043 0.046 1.189 1.506 wfi_extrapolate 11 7.9 0.001 0.001 1.501 1.501 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.212 1.493 acc_transpose_blocks 9144 15.5 0.038 0.039 1.451 1.460 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.251 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.200 1.227 acc_transpose_blocks_kernels 9144 16.5 0.117 0.118 1.201 1.211 mp_alltoall_d11v 2130 13.8 1.185 1.200 1.185 1.200 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.118 1.142 jit_kernel_transpose 5 15.6 1.085 1.096 1.085 1.096 yz_to_x 606 15.1 0.458 0.468 1.055 1.072 mp_alltoall_z22v 1201 16.6 1.029 1.062 1.029 1.062 multiply_cannon_sync_h2d 9144 15.5 1.045 1.047 1.045 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.989 1.025 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.953 0.965 qs_create_task_list 11 7.9 0.001 0.001 0.943 0.955 generate_qs_task_list 11 8.9 0.371 0.388 0.943 0.955 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.863 0.940 x_to_yz 595 16.2 0.479 0.488 0.911 0.915 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=45.076000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=706.272727, yerr=13.491350 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.226944E+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 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 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 0.055 0.104 91.842 91.868 qs_mol_dyn_low 1 2.0 0.003 0.004 91.440 91.451 qs_forces 11 3.9 0.002 0.002 91.220 91.223 qs_energies 11 4.9 0.005 0.031 88.274 88.290 scf_env_do_scf 11 5.9 0.001 0.001 74.184 74.187 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 68.213 68.214 dbcsr_multiply_generic 2055 12.4 0.117 0.120 58.091 58.313 qs_scf_new_mos 99 7.5 0.000 0.001 49.801 49.902 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.800 49.901 multiply_cannon 2055 13.4 0.174 0.179 47.914 48.678 multiply_cannon_loop 2055 14.4 1.540 1.572 46.867 47.590 ot_scf_mini 99 9.5 0.002 0.003 47.368 47.467 velocity_verlet 10 3.0 0.001 0.001 43.964 43.966 ot_mini 99 10.5 0.001 0.001 28.569 28.645 qs_ot_get_derivative 99 11.5 0.001 0.001 21.699 21.799 multiply_cannon_multrec 49320 15.4 12.066 12.693 17.205 17.944 rebuild_ks_matrix 110 8.3 0.000 0.000 15.211 15.282 qs_ks_build_kohn_sham_matrix 110 9.3 0.020 0.031 15.210 15.281 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.358 13.418 mp_waitall_1 220248 16.4 12.369 13.304 12.369 13.304 init_scf_run 11 5.9 0.000 0.001 11.796 11.797 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.796 11.797 multiply_cannon_sync_h2d 49320 15.4 9.871 10.610 9.871 10.610 qs_ot_get_p 110 10.4 0.001 0.001 10.106 10.219 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.361 8.366 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.702 8.359 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 7.283 8.258 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.957 8.006 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.307 7.914 apply_single 110 13.6 0.000 0.001 7.307 7.913 sum_up_and_integrate 110 10.3 0.036 0.042 7.591 7.602 integrate_v_rspace 110 11.3 0.003 0.003 7.554 7.574 calculate_first_density_matrix 1 7.0 0.000 0.003 7.488 7.492 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.216 7.361 calculate_rho_elec 110 8.6 0.021 0.026 7.216 7.360 acc_transpose_blocks 49320 15.4 0.225 0.236 6.994 7.350 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.804 6.853 ot_diis_step 99 11.5 0.006 0.006 6.607 6.608 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.555 6.581 acc_transpose_blocks_kernels 49320 16.4 0.450 0.469 5.883 6.187 mp_sum_l 6514 12.8 5.460 6.087 5.460 6.087 init_scf_loop 11 6.9 0.001 0.004 5.934 5.936 jit_kernel_transpose 5 15.6 5.433 5.722 5.433 5.722 cp_dbcsr_syevd 48 12.0 0.003 0.005 5.496 5.497 dbcsr_mm_accdrv_process 87628 16.1 2.073 2.180 5.019 5.338 cp_fm_diag_elpa 48 13.0 0.000 0.001 4.912 4.914 cp_fm_redistribute_end 48 14.0 4.277 4.873 4.281 4.875 rs_pw_transfer 902 11.9 0.014 0.029 4.247 4.803 cp_fm_diag_elpa_base 48 14.0 0.587 4.712 0.591 4.740 density_rs2pw 110 9.6 0.004 0.005 3.942 4.420 make_m2s 4110 13.4 0.061 0.065 4.281 4.392 make_images 4110 14.4 0.177 0.191 4.185 4.298 wfi_extrapolate 11 7.9 0.001 0.001 4.210 4.210 calculate_dm_sparse 110 9.5 0.000 0.001 3.869 3.989 multiply_cannon_metrocomm1 49320 15.4 0.059 0.064 2.905 3.859 pw_transfer 1331 11.6 0.055 0.063 3.685 3.766 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.597 3.682 prepare_preconditioner 11 7.9 0.000 0.000 3.651 3.667 make_preconditioner 11 8.9 0.000 0.001 3.651 3.667 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.393 3.442 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.396 3.436 grid_integrate_task_list 110 12.3 3.237 3.417 3.237 3.417 fft3d_ps 1111 14.6 0.778 0.879 3.125 3.189 potential_pw2rs 110 12.3 0.006 0.007 3.056 3.090 fft_wrap_pw1pw2_140 451 13.1 0.170 0.190 2.972 3.062 jit_kernel_multiply 13 15.9 2.661 2.704 2.661 2.704 mp_alltoall_d11v 2046 13.8 2.343 2.701 2.343 2.701 mp_waitany 14300 13.8 1.844 2.507 1.844 2.507 grid_collocate_task_list 110 9.6 2.081 2.273 2.081 2.273 mp_sum_d 3881 11.9 1.588 2.065 1.588 2.065 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.997 2.014 make_images_data 4110 15.4 0.042 0.045 1.852 2.000 cp_fm_cholesky_invert 11 10.9 1.982 1.987 1.982 1.987 mp_alltoall_z22v 1111 16.6 1.647 1.934 1.647 1.934 hybrid_alltoall_any 4261 16.3 0.081 0.479 1.595 1.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=91.868000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.558409 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 591.437824E+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 2463693. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 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 0.016 0.032 76.203 76.253 qs_mol_dyn_low 1 2.0 0.003 0.005 75.853 75.903 qs_forces 11 3.9 0.002 0.004 74.999 75.048 qs_energies 11 4.9 0.001 0.002 71.635 71.680 scf_env_do_scf 11 5.9 0.000 0.001 57.610 57.647 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.825 49.859 dbcsr_multiply_generic 2055 12.4 0.114 0.119 43.466 43.655 multiply_cannon 2055 13.4 0.221 0.247 36.756 37.908 velocity_verlet 10 3.0 0.001 0.001 37.411 37.453 multiply_cannon_loop 2055 14.4 0.918 0.942 35.447 36.350 qs_scf_new_mos 99 7.5 0.001 0.001 33.120 33.280 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.120 33.280 ot_scf_mini 99 9.5 0.003 0.003 31.461 31.624 ot_mini 99 10.5 0.001 0.001 18.641 18.810 multiply_cannon_multrec 24660 15.4 7.608 9.517 14.961 17.182 rebuild_ks_matrix 110 8.3 0.000 0.000 14.083 14.196 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 14.082 14.195 qs_ot_get_derivative 99 11.5 0.001 0.001 12.849 13.015 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.406 12.517 init_scf_run 11 5.9 0.000 0.001 11.579 11.586 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.579 11.586 mp_waitall_1 176588 16.5 7.928 10.601 7.928 10.601 multiply_cannon_metrocomm3 24660 15.4 0.071 0.073 5.357 8.008 multiply_cannon_sync_h2d 24660 15.4 7.006 7.967 7.006 7.967 calculate_first_density_matrix 1 7.0 0.000 0.000 7.910 7.916 init_scf_loop 11 6.9 0.000 0.000 7.746 7.751 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.685 7.690 dbcsr_mm_accdrv_process 52282 16.1 5.685 6.751 7.193 7.546 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.340 7.384 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.491 7.201 apply_single 110 13.6 0.000 0.001 6.491 7.201 sum_up_and_integrate 110 10.3 0.053 0.059 6.816 6.831 integrate_v_rspace 110 11.3 0.002 0.003 6.763 6.780 qs_ot_get_p 110 10.4 0.001 0.001 6.213 6.405 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.367 6.375 calculate_rho_elec 110 8.6 0.040 0.047 6.366 6.374 acc_transpose_blocks 24660 15.4 0.111 0.116 5.938 5.964 ot_diis_step 99 11.5 0.010 0.010 5.746 5.750 prepare_preconditioner 11 7.9 0.000 0.000 5.619 5.644 make_preconditioner 11 8.9 0.000 0.000 5.619 5.644 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.785 5.555 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.204 5.357 acc_transpose_blocks_kernels 24660 16.4 0.307 0.317 5.323 5.354 jit_kernel_transpose 5 15.6 5.016 5.050 5.016 5.050 make_m2s 4110 13.4 0.057 0.059 4.247 4.734 make_images 4110 14.4 0.398 0.442 4.137 4.620 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.271 4.291 pw_transfer 1331 11.6 0.066 0.076 3.882 4.028 calculate_dm_sparse 110 9.5 0.001 0.001 3.944 3.970 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.775 3.925 density_rs2pw 110 9.6 0.004 0.004 3.452 3.909 cp_dbcsr_syevd 48 12.0 0.008 0.040 3.841 3.843 rs_pw_transfer 902 11.9 0.012 0.014 3.130 3.622 wfi_extrapolate 11 7.9 0.001 0.001 3.577 3.580 grid_integrate_task_list 110 12.3 3.160 3.387 3.160 3.387 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.203 3.354 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.206 3.297 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.284 3.292 fft3d_ps 1111 14.6 1.102 1.323 3.127 3.266 cp_fm_redistribute_end 48 14.0 2.432 3.228 2.433 3.228 cp_fm_diag_elpa_base 48 14.0 0.758 3.083 0.789 3.169 make_images_data 4110 15.4 0.046 0.050 2.364 2.872 jit_kernel_multiply 9 16.3 1.157 2.831 1.157 2.831 hybrid_alltoall_any 4261 16.3 0.101 0.445 2.095 2.755 cp_fm_cholesky_invert 11 10.9 2.607 2.613 2.607 2.613 potential_pw2rs 110 12.3 0.008 0.009 2.571 2.588 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.519 2.531 grid_collocate_task_list 110 9.6 2.057 2.470 2.057 2.470 mp_sum_l 6514 12.8 1.836 2.451 1.836 2.451 mp_alltoall_d11v 2046 13.8 1.844 2.164 1.844 2.164 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.942 1.961 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.905 1.906 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.841 1.857 multiply_cannon_metrocomm4 22605 15.4 0.074 0.078 0.789 1.817 mp_waitany 10164 13.8 1.268 1.802 1.268 1.802 mp_irecv_dv 57340 16.2 0.665 1.696 0.665 1.696 mp_allgather_i34 2055 14.4 0.642 1.663 0.642 1.663 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=76.253000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.818182, yerr=8.829889 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 658.137088E+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_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 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 0.014 0.032 65.728 65.729 qs_mol_dyn_low 1 2.0 0.003 0.003 65.456 65.466 qs_forces 11 3.9 0.002 0.002 65.365 65.366 qs_energies 11 4.9 0.001 0.002 62.138 62.141 scf_env_do_scf 11 5.9 0.000 0.001 49.108 49.109 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 40.308 40.309 dbcsr_multiply_generic 2055 12.4 0.108 0.111 33.465 33.707 velocity_verlet 10 3.0 0.001 0.001 33.029 33.031 multiply_cannon 2055 13.4 0.211 0.219 27.151 28.433 multiply_cannon_loop 2055 14.4 0.611 0.628 25.959 26.916 qs_scf_new_mos 99 7.5 0.001 0.001 24.856 24.952 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.856 24.952 ot_scf_mini 99 9.5 0.002 0.003 23.632 23.744 ot_mini 99 10.5 0.001 0.001 13.541 13.652 rebuild_ks_matrix 110 8.3 0.000 0.000 12.702 12.809 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.702 12.808 multiply_cannon_multrec 16440 15.4 3.983 4.955 10.582 11.629 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.204 11.305 init_scf_run 11 5.9 0.000 0.001 10.640 10.640 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.639 10.640 mp_waitall_1 139946 16.5 7.049 10.201 7.049 10.201 qs_ot_get_derivative 99 11.5 0.001 0.001 9.148 9.255 init_scf_loop 11 6.9 0.000 0.000 8.764 8.764 calculate_first_density_matrix 1 7.0 0.000 0.000 7.511 7.513 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.290 7.324 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 6.932 6.933 prepare_preconditioner 11 7.9 0.000 0.000 6.869 6.891 make_preconditioner 11 8.9 0.000 0.000 6.869 6.891 sum_up_and_integrate 110 10.3 0.059 0.061 6.705 6.721 integrate_v_rspace 110 11.3 0.002 0.003 6.645 6.661 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.600 6.656 dbcsr_mm_accdrv_process 34862 16.1 5.359 6.257 6.454 6.654 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.196 6.557 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.258 6.268 calculate_rho_elec 110 8.6 0.058 0.059 6.258 6.267 qs_ot_get_p 110 10.4 0.001 0.001 5.292 5.429 acc_transpose_blocks 16440 15.4 0.072 0.073 5.361 5.389 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.919 5.349 apply_single 110 13.6 0.000 0.000 4.919 5.349 acc_transpose_blocks_kernels 16440 16.4 0.206 0.211 4.941 4.963 jit_kernel_transpose 5 15.6 4.736 4.757 4.736 4.757 make_m2s 4110 13.4 0.050 0.051 4.244 4.610 density_rs2pw 110 9.6 0.004 0.005 3.319 4.530 make_images 4110 14.4 0.394 0.511 4.129 4.496 ot_diis_step 99 11.5 0.011 0.011 4.366 4.366 multiply_cannon_sync_h2d 16440 15.4 3.707 4.292 3.707 4.292 rs_pw_transfer 902 11.9 0.010 0.011 2.815 4.001 pw_transfer 1331 11.6 0.065 0.074 3.880 3.896 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.199 3.824 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.774 3.791 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.670 3.673 calculate_dm_sparse 110 9.5 0.001 0.001 3.448 3.482 grid_integrate_task_list 110 12.3 3.173 3.378 3.173 3.378 cp_dbcsr_syevd 48 12.0 0.003 0.004 3.329 3.329 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.225 3.244 fft3d_ps 1111 14.6 1.085 1.093 3.074 3.091 wfi_extrapolate 11 7.9 0.001 0.001 3.000 3.001 make_images_data 4110 15.4 0.043 0.046 2.444 2.955 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.158 2.897 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.784 2.786 cp_fm_redistribute_end 48 14.0 1.739 2.760 1.741 2.760 cp_fm_diag_elpa_base 48 14.0 0.956 2.608 1.014 2.711 cp_fm_cholesky_invert 11 10.9 2.703 2.709 2.703 2.709 grid_collocate_task_list 110 9.6 2.080 2.472 2.080 2.472 mp_waitany 17072 13.8 1.224 2.458 1.224 2.458 potential_pw2rs 110 12.3 0.011 0.011 2.400 2.423 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.406 2.421 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.332 2.391 jit_kernel_multiply 8 16.3 0.704 2.376 0.704 2.376 multiply_cannon_metrocomm4 14385 15.4 0.045 0.050 0.858 2.337 mp_irecv_dv 48980 15.7 0.790 2.210 0.790 2.210 mp_alltoall_d11v 2046 13.8 1.867 2.205 1.867 2.205 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.221 0.942 2.131 mp_sum_l 6514 12.8 1.452 2.019 1.452 2.019 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.961 1.962 dbcsr_complete_redistribute 325 12.2 0.327 0.364 1.456 1.918 cp_fm_upper_to_full 70 13.6 1.394 1.851 1.394 1.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.698 1.711 cp_fm_cholesky_decompose 22 10.9 1.613 1.631 1.613 1.631 mp_allgather_i34 2055 14.4 0.519 1.609 0.519 1.609 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.363 1.462 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.966 1.418 rs_gather_matrices 110 12.3 0.232 0.262 0.989 1.348 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.729000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.545455, yerr=8.083245 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 728.125440E+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_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 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 0.025 0.050 72.490 72.493 qs_mol_dyn_low 1 2.0 0.003 0.004 72.150 72.159 qs_forces 11 3.9 0.002 0.009 72.062 72.063 qs_energies 11 4.9 0.011 0.078 68.566 68.569 scf_env_do_scf 11 5.9 0.001 0.001 55.398 55.401 scf_env_do_scf_inner_loop 99 6.5 0.012 0.033 43.068 43.068 velocity_verlet 10 3.0 0.001 0.001 38.424 38.427 dbcsr_multiply_generic 2055 12.4 0.116 0.118 35.002 35.286 multiply_cannon 2055 13.4 0.243 0.261 27.691 28.658 qs_scf_new_mos 99 7.5 0.001 0.001 27.375 27.517 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.374 27.517 multiply_cannon_loop 2055 14.4 0.882 0.906 26.133 26.822 ot_scf_mini 99 9.5 0.003 0.003 25.730 25.864 ot_mini 99 10.5 0.001 0.001 14.924 15.085 multiply_cannon_multrec 24660 15.4 4.190 6.970 12.776 13.977 rebuild_ks_matrix 110 8.3 0.000 0.000 12.604 12.718 qs_ks_build_kohn_sham_matrix 110 9.3 0.020 0.024 12.603 12.717 init_scf_loop 11 6.9 0.004 0.027 12.280 12.280 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.156 11.251 qs_ot_get_derivative 99 11.5 0.001 0.001 10.692 10.836 prepare_preconditioner 11 7.9 0.000 0.000 10.415 10.429 make_preconditioner 11 8.9 0.000 0.000 10.415 10.429 init_scf_run 11 5.9 0.000 0.001 10.252 10.253 scf_env_initial_rho_setup 11 6.9 0.001 0.007 10.251 10.253 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.640 10.104 dbcsr_mm_accdrv_process 52304 16.0 6.946 8.326 8.442 9.395 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.341 7.342 mp_waitall_1 121746 16.5 4.742 7.244 4.742 7.244 calculate_first_density_matrix 1 7.0 0.000 0.003 7.054 7.058 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.948 6.985 sum_up_and_integrate 110 10.3 0.068 0.071 6.830 6.842 integrate_v_rspace 110 11.3 0.003 0.003 6.761 6.776 acc_transpose_blocks 24660 15.4 0.105 0.107 6.265 6.489 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.475 6.486 calculate_rho_elec 110 8.6 0.077 0.081 6.475 6.486 make_m2s 4110 13.4 0.059 0.062 5.542 5.991 qs_ot_get_p 110 10.4 0.001 0.001 5.729 5.895 make_images 4110 14.4 0.574 0.697 5.401 5.846 acc_transpose_blocks_kernels 24660 16.4 0.302 0.307 5.623 5.839 jit_kernel_transpose 5 15.6 5.321 5.541 5.321 5.541 cp_fm_upper_to_full 70 13.8 3.274 4.663 3.274 4.663 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.079 4.195 apply_single 110 13.6 0.000 0.000 4.079 4.195 ot_diis_step 99 11.5 0.011 0.011 4.194 4.194 pw_transfer 1331 11.6 0.065 0.073 4.102 4.136 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.996 4.034 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.872 3.954 dbcsr_complete_redistribute 325 12.2 0.410 0.460 2.746 3.879 density_rs2pw 110 9.6 0.004 0.004 3.353 3.860 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.680 3.771 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.752 3.767 grid_integrate_task_list 110 12.3 3.248 3.497 3.248 3.497 multiply_cannon_sync_h2d 24660 15.4 3.183 3.422 3.183 3.422 fft_wrap_pw1pw2_140 451 13.1 0.202 0.215 3.356 3.396 fft3d_ps 1111 14.6 1.093 1.131 3.289 3.321 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.154 3.275 rs_pw_transfer 902 11.9 0.010 0.012 2.718 3.254 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.253 3.253 make_images_data 4110 15.4 0.046 0.050 2.777 3.222 hybrid_alltoall_any 4261 16.3 0.119 0.455 2.391 3.203 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.127 3.195 calculate_dm_sparse 110 9.5 0.001 0.001 3.076 3.104 wfi_extrapolate 11 7.9 0.001 0.001 3.097 3.097 cp_fm_cholesky_invert 11 10.9 3.011 3.019 3.011 3.019 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.766 2.872 mp_alltoall_i22 605 13.7 1.674 2.837 1.674 2.837 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.615 2.618 cp_fm_redistribute_end 48 14.0 1.307 2.579 1.308 2.580 cp_fm_diag_elpa_base 48 14.0 1.190 2.439 1.268 2.545 grid_collocate_task_list 110 9.6 2.182 2.470 2.182 2.470 potential_pw2rs 110 12.3 0.012 0.013 2.444 2.460 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.305 2.306 mp_alltoall_d11v 2046 13.8 1.963 2.266 1.963 2.266 jit_kernel_multiply 10 15.6 1.162 1.992 1.162 1.992 cp_fm_cholesky_decompose 22 10.9 1.869 1.912 1.869 1.912 mp_sum_l 6514 12.8 1.096 1.836 1.096 1.836 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.763 1.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.715 1.736 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.701 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.679 1.693 mp_allgather_i34 2055 14.4 0.659 1.688 0.659 1.688 mp_waitany 13376 13.8 1.115 1.608 1.115 1.608 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.847 1.526 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=72.493000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=688.909091, yerr=8.207032 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 847.257600E+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_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 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 0.030 0.068 62.123 62.133 qs_mol_dyn_low 1 2.0 0.003 0.003 61.793 61.802 qs_forces 11 3.9 0.002 0.002 61.724 61.724 qs_energies 11 4.9 0.001 0.001 57.979 57.984 scf_env_do_scf 11 5.9 0.000 0.001 44.853 44.853 scf_env_do_scf_inner_loop 99 6.5 0.018 0.036 36.821 36.821 velocity_verlet 10 3.0 0.001 0.001 31.730 31.733 dbcsr_multiply_generic 2055 12.4 0.107 0.110 28.420 28.602 multiply_cannon 2055 13.4 0.244 0.254 22.766 24.051 multiply_cannon_loop 2055 14.4 0.318 0.330 21.425 21.685 qs_scf_new_mos 99 7.5 0.001 0.001 21.371 21.431 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.371 21.430 ot_scf_mini 99 9.5 0.002 0.002 20.127 20.176 rebuild_ks_matrix 110 8.3 0.000 0.000 12.283 12.322 qs_ks_build_kohn_sham_matrix 110 9.3 0.033 0.035 12.283 12.322 ot_mini 99 10.5 0.001 0.001 11.076 11.123 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.911 10.946 init_scf_run 11 5.9 0.000 0.001 9.969 9.969 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.968 9.969 multiply_cannon_multrec 8220 15.4 3.270 4.895 7.666 8.816 init_scf_loop 11 6.9 0.000 0.000 7.984 7.984 mp_waitall_1 103326 16.6 6.289 7.923 6.289 7.923 qs_ot_get_derivative 99 11.5 0.001 0.001 7.228 7.275 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.254 7.256 calculate_first_density_matrix 1 7.0 0.000 0.000 7.075 7.076 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.898 6.915 sum_up_and_integrate 110 10.3 0.080 0.081 6.640 6.651 integrate_v_rspace 110 11.3 0.003 0.003 6.560 6.571 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.460 6.477 calculate_rho_elec 110 8.6 0.115 0.116 6.460 6.477 prepare_preconditioner 11 7.9 0.000 0.000 6.173 6.178 make_preconditioner 11 8.9 0.000 0.000 6.173 6.178 acc_transpose_blocks 8220 15.4 0.035 0.036 5.989 6.109 acc_transpose_blocks_kernels 8220 16.4 0.108 0.111 5.757 5.875 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.750 5.819 jit_kernel_transpose 5 15.6 5.649 5.767 5.649 5.767 dbcsr_mm_accdrv_process 17442 15.9 2.920 4.170 4.266 5.260 qs_ot_get_p 110 10.4 0.001 0.001 5.083 5.157 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.221 4.632 make_m2s 4110 13.4 0.038 0.039 4.299 4.540 make_images 4110 14.4 0.637 0.692 4.170 4.408 pw_transfer 1331 11.6 0.066 0.071 4.233 4.240 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.125 4.136 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.790 3.936 apply_single 110 13.6 0.000 0.000 3.789 3.936 ot_diis_step 99 11.5 0.012 0.012 3.826 3.826 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.665 3.668 fft_wrap_pw1pw2_140 451 13.1 0.217 0.222 3.572 3.590 density_rs2pw 110 9.6 0.004 0.004 3.176 3.553 grid_integrate_task_list 110 12.3 3.357 3.508 3.357 3.508 fft3d_ps 1111 14.6 1.142 1.154 3.368 3.379 cp_dbcsr_syevd 48 12.0 0.005 0.005 3.351 3.351 multiply_cannon_sync_h2d 8220 15.4 2.910 3.096 2.910 3.096 cp_fm_cholesky_invert 11 10.9 3.012 3.017 3.012 3.017 make_images_data 4110 15.4 0.038 0.043 2.474 2.853 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.818 2.819 hybrid_alltoall_any 4261 16.3 0.200 0.866 2.413 2.801 wfi_extrapolate 11 7.9 0.001 0.001 2.797 2.797 cp_fm_redistribute_end 48 14.0 0.717 2.792 0.721 2.792 cp_fm_diag_elpa_base 48 14.0 1.891 2.598 2.064 2.760 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 2.699 2.700 rs_pw_transfer 902 11.9 0.014 0.023 2.230 2.629 calculate_dm_sparse 110 9.5 0.001 0.001 2.560 2.605 grid_collocate_task_list 110 9.6 2.278 2.537 2.278 2.537 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.433 2.503 potential_pw2rs 110 12.3 0.015 0.015 2.184 2.189 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.771 1.995 mp_alltoall_d11v 2046 13.8 1.698 1.973 1.698 1.973 jit_kernel_multiply 10 15.7 1.034 1.905 1.034 1.905 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.831 1.860 cp_fm_cholesky_decompose 22 10.9 1.709 1.721 1.709 1.721 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.709 1.712 mp_allgather_i34 2055 14.4 0.529 1.695 0.529 1.695 qs_env_update_s_mstruct 11 6.9 0.002 0.006 1.534 1.659 dbcsr_complete_redistribute 325 12.2 0.568 0.593 1.475 1.559 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.517 1.526 mp_waitany 9240 13.8 1.078 1.490 1.078 1.490 qs_create_task_list 11 7.9 0.001 0.001 1.224 1.328 generate_qs_task_list 11 8.9 0.380 0.449 1.223 1.327 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.475 1.268 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=62.133000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=799.818182, yerr=10.503836 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 1.366196E+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_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.042 95.372 95.373 qs_mol_dyn_low 1 2.0 0.003 0.003 94.923 95.034 qs_forces 11 3.9 0.002 0.002 94.833 94.833 qs_energies 11 4.9 0.001 0.002 90.593 90.595 scf_env_do_scf 11 5.9 0.001 0.001 74.798 74.799 velocity_verlet 10 3.0 0.001 0.001 56.787 56.795 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 45.908 45.909 dbcsr_multiply_generic 2055 12.4 0.120 0.121 35.015 35.051 init_scf_loop 11 6.9 0.000 0.000 28.812 28.813 multiply_cannon 2055 13.4 0.349 0.370 27.684 28.484 qs_scf_new_mos 99 7.5 0.001 0.001 27.200 27.229 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.199 27.228 prepare_preconditioner 11 7.9 0.000 0.000 26.743 26.750 make_preconditioner 11 8.9 0.000 0.000 26.743 26.749 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.928 26.227 multiply_cannon_loop 2055 14.4 0.341 0.343 25.862 26.148 ot_scf_mini 99 9.5 0.002 0.002 25.422 25.444 cp_fm_upper_to_full 70 14.2 12.881 18.428 12.881 18.428 rebuild_ks_matrix 110 8.3 0.000 0.000 14.469 14.516 qs_ks_build_kohn_sham_matrix 110 9.3 0.018 0.018 14.469 14.516 ot_mini 99 10.5 0.001 0.001 14.149 14.171 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.105 13.145 init_scf_run 11 5.9 0.000 0.001 11.501 11.501 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.501 11.501 multiply_cannon_multrec 8220 15.4 4.592 4.881 10.776 10.963 dbcsr_complete_redistribute 325 12.2 1.012 1.033 7.412 10.734 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.373 9.690 qs_ot_get_derivative 99 11.5 0.001 0.001 9.477 9.497 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.799 9.084 mp_waitall_1 84994 16.7 8.130 9.023 8.130 9.023 mp_alltoall_i22 605 13.7 5.439 8.771 5.439 8.771 calculate_first_density_matrix 1 7.0 0.000 0.000 8.001 8.016 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.898 8.001 calculate_rho_elec 110 8.6 0.227 0.227 7.897 8.001 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.532 7.534 sum_up_and_integrate 110 10.3 0.150 0.152 7.499 7.510 integrate_v_rspace 110 11.3 0.004 0.004 7.349 7.359 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.029 7.046 dbcsr_mm_accdrv_process 11614 15.7 3.268 3.677 6.041 6.373 make_m2s 4110 13.4 0.042 0.043 5.520 6.048 qs_ot_get_p 110 10.4 0.001 0.001 5.983 6.010 make_images 4110 14.4 0.878 0.922 5.331 5.858 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 5.094 5.512 acc_transpose_blocks 8220 15.4 0.034 0.035 5.506 5.509 pw_transfer 1331 11.6 0.075 0.075 5.422 5.430 cp_fm_cholesky_invert 11 10.9 5.425 5.430 5.425 5.430 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.305 5.313 acc_transpose_blocks_kernels 8220 16.4 0.108 0.109 5.272 5.274 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.776 5.231 apply_single 110 13.6 0.000 0.000 4.776 5.231 jit_kernel_transpose 5 15.6 5.164 5.166 5.164 5.166 ot_diis_step 99 11.5 0.015 0.016 4.650 4.650 fft_wrap_pw1pw2_140 451 13.1 0.223 0.227 4.601 4.607 fft3d_ps 1111 14.6 1.295 1.299 4.499 4.507 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.371 4.379 calculate_dm_sparse 110 9.5 0.001 0.001 4.243 4.282 multiply_cannon_sync_h2d 8220 15.4 3.954 3.962 3.954 3.962 density_rs2pw 110 9.6 0.004 0.004 3.895 3.925 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.919 3.920 hybrid_alltoall_any 4261 16.3 0.257 0.558 3.114 3.900 make_images_data 4110 15.4 0.041 0.044 3.107 3.781 grid_integrate_task_list 110 12.3 3.669 3.731 3.669 3.731 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 3.694 3.694 wfi_extrapolate 11 7.9 0.001 0.001 3.360 3.360 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.864 3.316 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.290 3.290 cp_fm_diag_elpa_base 48 14.0 2.742 2.941 3.288 3.288 jit_kernel_multiply 10 15.3 2.570 2.864 2.570 2.864 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.762 2.793 grid_collocate_task_list 110 9.6 2.639 2.658 2.639 2.658 potential_pw2rs 110 12.3 0.021 0.021 2.574 2.581 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.468 2.479 rs_pw_transfer 902 11.9 0.021 0.024 2.328 2.352 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.217 2.280 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.177 mp_alltoall_d11v 2046 13.8 2.042 2.137 2.042 2.137 cp_fm_cholesky_decompose 22 10.9 2.094 2.107 2.094 2.107 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.975 1.982 qs_create_task_list 11 7.9 0.000 0.001 1.893 1.942 generate_qs_task_list 11 8.9 0.735 0.789 1.893 1.941 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=95.373000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1237.272727, yerr=55.373264 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.677504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2523677. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 212.825 212.826 qs_mol_dyn_low 1 2.0 0.003 0.003 212.428 212.441 qs_forces 11 3.9 0.003 0.003 211.598 211.599 qs_energies 11 4.9 0.001 0.002 205.979 205.994 scf_env_do_scf 11 5.9 0.001 0.001 183.805 183.810 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.969 162.971 dbcsr_multiply_generic 2507 12.6 0.177 0.182 130.185 130.885 velocity_verlet 10 3.0 0.001 0.001 124.839 124.848 qs_scf_new_mos 117 7.6 0.001 0.001 122.225 122.415 qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.225 122.414 ot_scf_mini 117 9.6 0.003 0.003 115.623 115.760 multiply_cannon 2507 13.6 0.236 0.246 106.598 108.711 multiply_cannon_loop 2507 14.6 2.093 2.159 104.419 106.706 ot_mini 117 10.6 0.001 0.001 66.241 66.387 multiply_cannon_multrec 60168 15.6 33.118 34.812 42.512 44.247 qs_ot_get_derivative 117 11.6 0.001 0.001 41.286 41.452 rebuild_ks_matrix 128 8.3 0.001 0.001 34.155 34.408 qs_ks_build_kohn_sham_matrix 128 9.3 0.021 0.032 34.155 34.407 mp_waitall_1 267128 16.5 28.352 31.884 28.352 31.884 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.692 30.902 multiply_cannon_sync_h2d 60168 15.6 27.384 28.844 27.384 28.844 qs_ot_get_p 128 10.4 0.001 0.001 27.575 27.885 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.359 25.294 apply_single 128 13.6 0.001 0.001 24.359 25.293 ot_diis_step 117 11.6 0.007 0.008 24.528 24.530 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.930 21.012 init_scf_loop 11 6.9 0.000 0.000 20.759 20.760 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.118 19.258 multiply_cannon_metrocomm3 60168 15.6 0.117 0.123 15.630 18.412 cp_dbcsr_syevd 83 12.4 0.005 0.006 18.304 18.305 init_scf_run 11 5.9 0.000 0.001 18.042 18.042 scf_env_initial_rho_setup 11 6.9 0.001 0.001 18.041 18.042 prepare_preconditioner 11 7.9 0.000 0.000 16.064 16.112 make_preconditioner 11 8.9 0.000 0.000 16.064 16.112 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.275 15.475 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.388 15.394 cp_fm_redistribute_end 83 14.4 12.158 15.306 12.172 15.311 cp_fm_diag_elpa_base 83 14.4 3.091 14.922 3.126 15.058 sum_up_and_integrate 128 10.3 0.090 0.108 14.565 14.579 integrate_v_rspace 128 11.3 0.004 0.004 14.475 14.494 make_m2s 5014 13.6 0.104 0.112 13.890 14.354 make_images 5014 14.6 0.399 0.417 13.707 14.183 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.038 14.137 calculate_rho_elec 128 8.7 0.046 0.065 14.037 14.137 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 11.386 11.393 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.539 10.663 density_rs2pw 128 9.7 0.006 0.007 7.353 10.579 mp_sum_l 7870 13.0 8.428 9.680 8.428 9.680 dbcsr_mm_accdrv_process 124484 16.2 3.273 3.458 8.957 9.562 calculate_dm_sparse 128 9.5 0.001 0.001 9.368 9.511 cp_fm_cholesky_invert 11 10.9 9.206 9.214 9.206 9.214 wfi_extrapolate 11 7.9 0.001 0.001 9.159 9.159 rs_pw_transfer 1046 11.9 0.023 0.030 5.880 9.095 calculate_first_density_matrix 1 7.0 0.000 0.000 8.707 8.718 pw_transfer 1547 11.6 0.076 0.093 8.250 8.497 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.045 8.297 multiply_cannon_metrocomm1 60168 15.6 0.088 0.094 6.136 8.276 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.960 8.150 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.796 7.889 acc_transpose_blocks 60168 15.6 0.312 0.333 7.720 7.854 make_images_data 5014 15.6 0.065 0.070 6.787 7.736 grid_integrate_task_list 128 12.3 7.053 7.559 7.053 7.559 fft_wrap_pw1pw2_140 523 13.2 0.446 0.514 6.978 7.280 hybrid_alltoall_any 5200 16.5 0.290 2.263 5.959 7.207 fft3d_ps 1291 14.7 2.108 2.920 6.829 6.997 acc_transpose_blocks_kernels 60168 16.6 0.723 0.757 6.080 6.150 mp_waitany 16020 13.9 2.707 6.039 2.707 6.039 mp_alltoall_d11v 2415 14.1 4.402 5.867 4.402 5.867 grid_collocate_task_list 128 9.7 4.552 5.764 4.552 5.764 jit_kernel_transpose 5 15.6 5.357 5.414 5.357 5.414 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.301 2.121 5.377 potential_pw2rs 128 12.3 0.009 0.011 4.880 4.906 cp_fm_cholesky_decompose 22 10.9 4.619 4.632 4.619 4.632 mp_sum_d 4462 12.2 3.679 4.527 3.679 4.527 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=212.826000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.272727, yerr=6.823634 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 826.867712E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56904. MP_Allreduce 11307 944. MP_Sync 170 MP_Alltoall 1983 5621117. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_comm_split 83 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.038 201.181 201.182 qs_mol_dyn_low 1 2.0 0.005 0.015 200.758 200.772 qs_forces 11 3.9 0.003 0.003 199.490 199.492 qs_energies 11 4.9 0.001 0.002 192.589 192.600 scf_env_do_scf 11 5.9 0.001 0.001 171.745 171.755 scf_env_do_scf_inner_loop 118 6.6 0.004 0.011 137.925 137.928 velocity_verlet 10 3.0 0.001 0.001 124.347 124.372 dbcsr_multiply_generic 2527 12.6 0.187 0.193 103.360 104.637 qs_scf_new_mos 118 7.6 0.001 0.001 96.682 97.281 qs_scf_loop_do_ot 118 8.6 0.001 0.001 96.681 97.280 ot_scf_mini 118 9.6 0.004 0.004 91.809 92.485 multiply_cannon 2527 13.6 0.481 0.537 82.727 87.288 multiply_cannon_loop 2527 14.6 1.255 1.304 79.161 81.815 ot_mini 118 10.6 0.001 0.001 51.140 51.789 mp_waitall_1 216438 16.6 25.332 39.089 25.332 39.089 multiply_cannon_multrec 30324 15.6 22.074 26.077 31.913 36.557 rebuild_ks_matrix 129 8.3 0.001 0.001 34.142 34.651 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.020 34.141 34.651 init_scf_loop 11 6.9 0.000 0.000 33.728 33.729 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.726 31.187 multiply_cannon_metrocomm3 30324 15.6 0.097 0.104 16.314 29.571 qs_ot_get_derivative 118 11.6 0.001 0.002 28.822 29.514 prepare_preconditioner 11 7.9 0.000 0.000 29.236 29.310 make_preconditioner 11 8.9 0.000 0.000 29.236 29.310 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.875 28.398 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.388 23.662 apply_single 129 13.6 0.001 0.001 22.388 23.662 qs_ot_get_p 129 10.4 0.001 0.001 22.179 22.910 ot_diis_step 118 11.6 0.014 0.015 22.130 22.132 multiply_cannon_sync_h2d 30324 15.6 19.388 21.428 19.388 21.428 qs_ot_p2m_diag 83 11.4 0.188 0.218 17.183 17.220 cp_fm_cholesky_invert 11 10.9 17.051 17.064 17.051 17.064 make_m2s 5054 13.6 0.089 0.094 14.511 16.304 make_images 5054 14.6 1.164 1.350 14.298 16.092 init_scf_run 11 5.9 0.000 0.001 16.019 16.020 scf_env_initial_rho_setup 11 6.9 0.001 0.001 16.019 16.020 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.989 16.004 sum_up_and_integrate 129 10.3 0.117 0.132 15.205 15.235 integrate_v_rspace 129 11.3 0.003 0.004 15.088 15.121 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.544 14.584 calculate_rho_elec 129 8.7 0.089 0.106 14.544 14.583 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.761 12.774 cp_fm_redistribute_end 83 14.4 7.443 12.676 7.455 12.679 cp_fm_diag_elpa_base 83 14.4 4.987 12.163 5.201 12.521 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.150 11.620 multiply_cannon_metrocomm4 27797 15.6 0.097 0.111 3.798 10.771 make_images_data 5054 15.6 0.064 0.073 8.713 10.746 mp_irecv_dv 70031 16.3 3.603 10.385 3.603 10.385 hybrid_alltoall_any 5240 16.5 0.344 1.514 7.420 10.248 density_rs2pw 129 9.7 0.006 0.007 7.855 10.218 dbcsr_mm_accdrv_process 62734 16.2 4.706 5.950 9.298 10.165 pw_transfer 1559 11.6 0.088 0.108 9.265 9.347 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 9.297 9.306 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.037 9.124 wfi_extrapolate 11 7.9 0.001 0.001 8.617 8.617 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.404 8.570 rs_pw_transfer 1054 12.0 0.015 0.018 6.124 8.489 fft_wrap_pw1pw2_140 527 13.2 0.476 0.533 7.893 8.015 calculate_dm_sparse 129 9.5 0.001 0.001 7.612 7.760 grid_integrate_task_list 129 12.3 7.237 7.744 7.237 7.744 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.711 7.554 fft3d_ps 1301 14.7 2.771 2.944 7.391 7.428 cp_fm_cholesky_decompose 22 10.9 7.232 7.304 7.232 7.304 calculate_first_density_matrix 1 7.0 0.000 0.001 7.210 7.218 mp_sum_l 7930 13.1 4.347 6.561 4.347 6.561 acc_transpose_blocks 30324 15.6 0.141 0.146 5.784 5.927 grid_collocate_task_list 129 9.7 4.742 5.925 4.742 5.925 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.438 5.506 potential_pw2rs 129 12.3 0.016 0.018 5.382 5.411 mp_allgather_i34 2527 14.6 2.131 5.221 2.131 5.221 acc_transpose_blocks_kernels 30324 16.6 0.394 0.407 4.961 5.105 mp_alltoall_d11v 2423 14.1 4.295 5.022 4.295 5.022 mp_waitany 11836 13.9 2.523 4.965 2.523 4.965 jit_kernel_transpose 5 15.6 4.566 4.706 4.566 4.706 rs_pw_transfer_RS2PW_140 140 11.5 0.352 0.379 2.097 4.452 dbcsr_complete_redistribute 395 12.7 0.777 0.871 3.298 4.137 mp_sum_d 4491 12.2 2.762 4.126 2.762 4.126 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=201.182000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 936.132608E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531083728 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 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 0.048 0.062 184.613 184.623 qs_mol_dyn_low 1 2.0 0.003 0.004 184.109 184.122 qs_forces 11 3.9 0.004 0.015 183.996 183.999 qs_energies 11 4.9 0.012 0.056 177.350 177.360 scf_env_do_scf 11 5.9 0.001 0.007 156.810 156.811 scf_env_do_scf_inner_loop 117 6.6 0.006 0.028 121.026 121.027 velocity_verlet 10 3.0 0.001 0.001 114.988 114.991 dbcsr_multiply_generic 2507 12.6 0.182 0.188 86.662 87.585 qs_scf_new_mos 117 7.6 0.001 0.001 82.003 82.299 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.002 82.298 ot_scf_mini 117 9.6 0.004 0.005 77.861 78.200 multiply_cannon 2507 13.6 0.502 0.527 66.511 71.326 multiply_cannon_loop 2507 14.6 0.849 0.880 63.345 65.785 ot_mini 117 10.6 0.001 0.001 42.820 43.164 init_scf_loop 11 6.9 0.001 0.004 35.676 35.677 mp_waitall_1 170520 16.6 25.736 34.987 25.736 34.987 rebuild_ks_matrix 128 8.3 0.001 0.001 31.341 31.783 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.022 31.341 31.783 prepare_preconditioner 11 7.9 0.000 0.000 31.498 31.538 make_preconditioner 11 8.9 0.000 0.001 31.498 31.538 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.124 30.540 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.270 28.657 multiply_cannon_multrec 20056 15.6 13.426 16.585 22.192 25.395 multiply_cannon_metrocomm3 20056 15.6 0.059 0.063 15.467 24.243 qs_ot_get_derivative 117 11.6 0.002 0.002 23.071 23.428 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.864 20.918 apply_single 128 13.6 0.001 0.001 19.864 20.918 qs_ot_get_p 128 10.4 0.001 0.001 20.260 20.687 ot_diis_step 117 11.6 0.018 0.019 19.643 19.643 make_m2s 5014 13.6 0.081 0.087 15.147 16.152 qs_ot_p2m_diag 83 11.4 0.266 0.272 16.029 16.040 multiply_cannon_sync_h2d 20056 15.6 14.349 16.034 14.349 16.034 make_images 5014 14.6 1.179 1.259 14.912 15.913 init_scf_run 11 5.9 0.000 0.001 15.327 15.328 scf_env_initial_rho_setup 11 6.9 0.004 0.011 15.327 15.327 cp_dbcsr_syevd 83 12.4 0.012 0.051 15.005 15.006 sum_up_and_integrate 128 10.3 0.135 0.146 14.949 14.975 integrate_v_rspace 128 11.3 0.004 0.004 14.814 14.840 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.659 14.755 calculate_rho_elec 128 8.7 0.132 0.147 14.659 14.754 cp_fm_cholesky_invert 11 10.9 14.704 14.713 14.704 14.713 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.783 11.788 cp_fm_redistribute_end 83 14.4 4.443 11.692 4.459 11.695 cp_fm_diag_elpa_base 83 14.4 6.802 11.096 7.214 11.568 make_images_data 5014 15.6 0.060 0.068 9.490 10.923 hybrid_alltoall_any 5200 16.5 0.434 1.994 8.032 10.055 density_rs2pw 128 9.7 0.006 0.006 7.464 9.415 pw_transfer 1547 11.6 0.086 0.108 9.252 9.365 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.008 9.269 multiply_cannon_metrocomm4 17549 15.6 0.061 0.072 3.468 9.159 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.027 9.145 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.003 9.011 mp_irecv_dv 50230 16.2 3.347 8.912 3.347 8.912 dbcsr_mm_accdrv_process 41502 16.2 4.422 5.403 8.221 8.400 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.086 8.222 fft_wrap_pw1pw2_140 523 13.2 0.477 0.525 7.942 8.067 grid_integrate_task_list 128 12.3 7.302 7.816 7.302 7.816 cp_fm_cholesky_decompose 22 10.9 7.643 7.688 7.643 7.688 calculate_first_density_matrix 1 7.0 0.001 0.008 7.599 7.608 wfi_extrapolate 11 7.9 0.001 0.001 7.529 7.530 cp_fm_upper_to_full 105 14.5 5.750 7.480 5.750 7.480 fft3d_ps 1291 14.7 2.668 2.902 7.290 7.381 rs_pw_transfer 1046 11.9 0.014 0.015 5.359 7.330 calculate_dm_sparse 128 9.5 0.001 0.001 6.796 6.911 dbcsr_complete_redistribute 395 12.7 1.167 1.192 4.651 6.399 acc_transpose_blocks 20056 15.6 0.092 0.095 5.772 6.006 grid_collocate_task_list 128 9.7 4.908 5.686 4.908 5.686 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.801 5.473 acc_transpose_blocks_kernels 20056 16.6 0.263 0.268 5.201 5.426 mp_alltoall_d11v 2415 14.1 4.459 5.394 4.459 5.394 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.448 5.196 jit_kernel_transpose 5 15.6 4.938 5.163 4.938 5.163 potential_pw2rs 128 12.3 0.020 0.023 4.998 5.017 mp_allgather_i34 2507 14.6 1.695 4.949 1.695 4.949 mp_waitany 11748 13.9 2.354 4.437 2.354 4.437 mp_sum_l 7870 13.0 3.197 4.415 3.197 4.415 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.077 4.114 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.354 4.080 rs_pw_transfer_RS2PW_140 139 11.5 0.332 0.358 1.929 3.895 mp_alltoall_i22 716 14.1 1.978 3.882 1.978 3.882 qs_energies_init_hamiltonians 11 5.9 0.006 0.018 3.775 3.785 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=184.623000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=885.727273, yerr=11.144431 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.145881E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57191. MP_Allreduce 11251 1068. MP_Sync 168 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.062 195.136 195.146 qs_mol_dyn_low 1 2.0 0.003 0.003 194.670 194.724 qs_forces 11 3.9 0.003 0.003 194.507 194.513 qs_energies 11 4.9 0.001 0.002 187.254 187.263 scf_env_do_scf 11 5.9 0.001 0.001 165.154 165.162 velocity_verlet 10 3.0 0.001 0.001 125.426 125.431 scf_env_do_scf_inner_loop 116 6.6 0.013 0.029 118.007 118.009 dbcsr_multiply_generic 2485 12.5 0.188 0.194 83.813 84.410 qs_scf_new_mos 116 7.6 0.001 0.001 80.009 80.315 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.009 80.315 ot_scf_mini 116 9.6 0.003 0.003 75.539 75.810 multiply_cannon 2485 13.5 0.551 0.587 59.214 61.562 multiply_cannon_loop 2485 14.5 1.162 1.192 55.667 57.136 init_scf_loop 11 6.9 0.000 0.000 47.018 47.019 prepare_preconditioner 11 7.9 0.000 0.000 42.775 42.800 make_preconditioner 11 8.9 0.000 0.000 42.775 42.799 ot_mini 116 10.6 0.001 0.001 42.028 42.281 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.400 41.400 rebuild_ks_matrix 127 8.3 0.001 0.001 30.287 30.519 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.020 30.286 30.518 multiply_cannon_multrec 29820 15.5 14.093 18.935 26.050 30.500 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.244 27.446 mp_waitall_1 146592 16.7 17.363 27.365 17.363 27.365 qs_ot_get_derivative 116 11.6 0.001 0.002 22.617 22.881 make_m2s 4970 13.5 0.095 0.098 20.286 21.100 make_images 4970 14.5 1.936 2.276 19.982 20.795 qs_ot_get_p 127 10.4 0.001 0.001 19.879 20.143 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.840 19.364 apply_single 127 13.6 0.001 0.001 18.839 19.364 ot_diis_step 116 11.6 0.017 0.018 19.284 19.286 cp_fm_cholesky_invert 11 10.9 16.583 16.592 16.583 16.592 cp_fm_upper_to_full 104 14.7 11.012 16.272 11.012 16.272 init_scf_run 11 5.9 0.000 0.001 16.168 16.170 scf_env_initial_rho_setup 11 6.9 0.001 0.001 16.168 16.169 qs_ot_p2m_diag 82 11.4 0.339 0.385 15.790 15.842 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.429 14.989 sum_up_and_integrate 127 10.3 0.140 0.151 14.964 14.986 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.844 14.877 calculate_rho_elec 127 8.7 0.174 0.189 14.843 14.876 integrate_v_rspace 127 11.3 0.003 0.004 14.824 14.852 cp_dbcsr_syevd 82 12.4 0.006 0.007 14.507 14.509 dbcsr_complete_redistribute 393 12.7 1.503 1.631 8.985 12.711 multiply_cannon_sync_h2d 29820 15.5 11.671 12.460 11.671 12.460 make_images_data 4970 15.5 0.062 0.068 10.898 12.408 dbcsr_mm_accdrv_process 61748 16.2 7.353 8.340 11.531 11.998 hybrid_alltoall_any 5155 16.4 0.520 2.200 9.805 11.630 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.366 11.369 cp_fm_redistribute_end 82 14.4 1.969 11.280 1.985 11.285 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.585 11.283 cp_fm_diag_elpa_base 82 14.4 8.692 10.653 9.264 11.135 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.352 9.977 pw_transfer 1535 11.6 0.087 0.105 9.708 9.770 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.482 9.548 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.475 9.547 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.271 9.464 mp_alltoall_i22 712 14.1 5.556 9.358 5.556 9.358 density_rs2pw 127 9.7 0.006 0.006 7.290 8.520 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.416 8.484 fft_wrap_pw1pw2_140 519 13.2 0.480 0.490 8.386 8.468 calculate_first_density_matrix 1 7.0 0.000 0.000 8.153 8.159 grid_integrate_task_list 127 12.3 7.448 7.859 7.448 7.859 cp_fm_cholesky_decompose 22 10.9 7.708 7.813 7.708 7.813 wfi_extrapolate 11 7.9 0.001 0.001 7.802 7.802 fft3d_ps 1281 14.7 2.756 2.829 7.717 7.761 multiply_cannon_metrocomm4 24850 15.5 0.075 0.085 2.712 7.391 calculate_dm_sparse 127 9.5 0.001 0.001 7.205 7.296 mp_irecv_dv 75445 16.2 2.569 7.128 2.569 7.128 acc_transpose_blocks 29820 15.5 0.137 0.139 6.652 6.791 rs_pw_transfer 1038 11.9 0.013 0.016 4.793 6.086 acc_transpose_blocks_kernels 29820 16.5 0.381 0.389 5.794 5.928 mp_alltoall_d11v 2401 14.1 4.971 5.826 4.971 5.826 grid_collocate_task_list 127 9.7 5.043 5.700 5.043 5.700 jit_kernel_transpose 5 15.6 5.413 5.552 5.413 5.552 potential_pw2rs 127 12.3 0.022 0.023 4.790 4.803 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.433 4.518 qs_energies_init_hamiltonians 11 5.9 0.005 0.015 4.471 4.473 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.189 4.253 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=195.146000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1077.000000, yerr=16.975919 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 1992001093632 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 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 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 1.512866E+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 5.526746E+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 726592214928 ------------------------------------------------------------------------------- - - - 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 18848081. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 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 0.018 0.034 186.426 186.427 qs_mol_dyn_low 1 2.0 0.003 0.003 185.930 185.972 qs_forces 11 3.9 0.003 0.003 185.772 185.779 qs_energies 11 4.9 0.002 0.002 178.107 178.117 scf_env_do_scf 11 5.9 0.001 0.001 156.280 156.287 scf_env_do_scf_inner_loop 118 6.6 0.016 0.033 119.315 119.316 velocity_verlet 10 3.0 0.001 0.001 118.901 118.908 dbcsr_multiply_generic 2529 12.6 0.184 0.190 81.140 81.634 qs_scf_new_mos 118 7.6 0.001 0.001 79.056 79.165 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.055 79.165 ot_scf_mini 118 9.6 0.004 0.004 74.510 74.615 multiply_cannon 2529 13.6 0.587 0.622 60.394 65.290 multiply_cannon_loop 2529 14.6 0.445 0.455 55.668 56.698 ot_mini 118 10.6 0.001 0.001 41.273 41.385 init_scf_loop 11 6.9 0.000 0.000 36.808 36.810 mp_waitall_1 126876 16.7 27.678 35.285 27.678 35.285 prepare_preconditioner 11 7.9 0.000 0.000 32.742 32.766 make_preconditioner 11 8.9 0.000 0.000 32.742 32.766 rebuild_ks_matrix 129 8.3 0.001 0.001 30.986 31.099 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.020 30.985 31.098 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.493 30.756 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.189 28.291 multiply_cannon_multrec 10116 15.6 10.550 15.292 18.314 22.527 qs_ot_get_derivative 118 11.6 0.001 0.002 20.846 20.951 multiply_cannon_metrocomm3 10116 15.6 0.023 0.024 13.197 20.629 ot_diis_step 118 11.6 0.020 0.021 20.353 20.353 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.945 20.212 apply_single 129 13.6 0.001 0.001 19.944 20.212 qs_ot_get_p 129 10.4 0.001 0.001 19.915 20.016 make_m2s 5058 13.6 0.066 0.072 16.974 19.413 make_images 5058 14.6 2.292 2.659 16.666 19.099 cp_fm_cholesky_invert 11 10.9 18.827 18.834 18.827 18.834 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.019 16.060 calculate_rho_elec 129 8.7 0.261 0.270 16.018 16.059 qs_ot_p2m_diag 84 11.4 0.502 0.508 15.944 15.963 sum_up_and_integrate 129 10.3 0.183 0.192 15.589 15.639 integrate_v_rspace 129 11.3 0.004 0.004 15.406 15.463 init_scf_run 11 5.9 0.000 0.001 14.989 14.990 scf_env_initial_rho_setup 11 6.9 0.008 0.016 14.989 14.990 cp_dbcsr_syevd 84 12.4 0.020 0.021 14.772 14.775 make_images_data 5058 15.6 0.051 0.061 10.502 13.193 hybrid_alltoall_any 5245 16.5 0.854 3.862 10.312 12.763 multiply_cannon_sync_h2d 10116 15.6 11.620 12.275 11.620 12.275 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.579 11.591 cp_fm_diag_elpa_base 84 14.4 11.331 11.416 11.574 11.585 pw_transfer 1559 11.6 0.086 0.096 10.416 10.460 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 10.191 10.244 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.439 9.451 fft_wrap_pw1pw2_140 527 13.2 0.500 0.519 8.954 9.003 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 8.308 8.383 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.336 8.376 fft3d_ps 1301 14.7 2.729 2.814 8.336 8.364 grid_integrate_task_list 129 12.3 7.800 8.323 7.800 8.323 density_rs2pw 129 9.7 0.005 0.006 7.432 8.302 cp_fm_cholesky_decompose 22 10.9 8.071 8.167 8.071 8.167 dbcsr_mm_accdrv_process 20934 16.1 2.791 3.740 7.396 8.110 multiply_cannon_metrocomm1 10116 15.6 0.029 0.029 4.682 7.925 mp_allgather_i34 2529 14.6 2.926 7.891 2.926 7.891 wfi_extrapolate 11 7.9 0.001 0.001 7.610 7.610 calculate_first_density_matrix 1 7.0 0.000 0.000 7.150 7.159 mp_alltoall_d11v 2429 14.1 5.514 6.977 5.514 6.977 calculate_dm_sparse 129 9.5 0.001 0.001 6.376 6.469 grid_collocate_task_list 129 9.7 5.435 6.148 5.435 6.148 dbcsr_complete_redistribute 397 12.7 2.119 2.202 5.431 5.847 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.301 5.301 rs_pw_transfer 1054 12.0 0.013 0.014 4.349 5.261 acc_transpose_blocks 10116 15.6 0.046 0.047 5.227 5.242 multiply_cannon_metrocomm4 7587 15.6 0.024 0.028 1.887 5.078 mp_irecv_dv 29102 15.9 1.850 4.994 1.850 4.994 acc_transpose_blocks_kernels 10116 16.6 0.134 0.138 4.884 4.891 potential_pw2rs 129 12.3 0.026 0.027 4.862 4.876 jit_kernel_transpose 5 15.6 4.749 4.755 4.749 4.755 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.563 3.897 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.847 3.894 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.534 3.879 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.688 3.790 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.733 3.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=186.427000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1413.181818, yerr=46.086516 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.115192E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+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 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 59242. MP_Allreduce 10985 1515. MP_Sync 86 MP_Alltoall 1700 36954339. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.094 312.159 312.167 qs_mol_dyn_low 1 2.0 0.003 0.003 311.565 311.576 qs_forces 11 3.9 0.003 0.003 311.442 311.444 qs_energies 11 4.9 0.002 0.002 301.947 301.954 scf_env_do_scf 11 5.9 0.001 0.001 274.907 274.919 velocity_verlet 10 3.0 0.001 0.001 221.502 221.514 scf_env_do_scf_inner_loop 116 6.6 0.016 0.021 145.697 145.699 init_scf_loop 11 6.9 0.000 0.000 128.939 128.941 prepare_preconditioner 11 7.9 0.000 0.000 123.715 123.750 make_preconditioner 11 8.9 0.000 0.000 123.715 123.750 make_full_inverse_cholesky 11 9.9 0.000 0.000 99.112 120.772 qs_scf_new_mos 116 7.6 0.001 0.001 93.830 93.959 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.829 93.959 dbcsr_multiply_generic 2485 12.5 0.212 0.218 89.340 90.239 ot_scf_mini 116 9.6 0.004 0.004 88.952 89.048 cp_fm_upper_to_full 104 14.8 55.032 78.576 55.032 78.576 multiply_cannon 2485 13.5 0.699 0.730 64.067 65.048 multiply_cannon_loop 2485 14.5 0.464 0.471 60.399 62.320 ot_mini 116 10.6 0.001 0.001 45.777 45.901 dbcsr_complete_redistribute 393 12.7 3.962 4.015 30.345 43.859 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.906 40.391 rebuild_ks_matrix 127 8.3 0.001 0.001 39.166 39.314 qs_ks_build_kohn_sham_matrix 127 9.3 0.019 0.020 39.165 39.314 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.557 37.892 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.981 36.123 mp_alltoall_i22 712 14.1 22.352 35.626 22.352 35.626 cp_fm_cholesky_invert 11 10.9 34.694 34.701 34.694 34.701 mp_waitall_1 102768 16.8 29.872 34.166 29.872 34.166 qs_ot_get_p 127 10.4 0.001 0.001 27.540 27.638 qs_ot_get_derivative 116 11.6 0.002 0.002 25.031 25.129 qs_ot_p2m_diag 82 11.4 0.868 0.873 23.259 23.289 multiply_cannon_metrocomm3 9940 15.5 0.023 0.023 20.042 21.917 cp_dbcsr_syevd 82 12.4 0.010 0.011 21.534 21.536 make_m2s 4970 13.5 0.075 0.078 20.326 21.225 qs_rho_update_rho_low 127 7.7 0.001 0.001 21.032 21.069 calculate_rho_elec 127 8.7 0.479 0.481 21.031 21.069 make_images 4970 14.5 3.738 3.882 19.847 20.750 ot_diis_step 116 11.6 0.022 0.023 20.688 20.688 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.809 20.248 apply_single 127 13.6 0.001 0.001 19.809 20.247 sum_up_and_integrate 127 10.3 0.318 0.320 20.086 20.160 integrate_v_rspace 127 11.3 0.004 0.004 19.768 19.841 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.243 18.246 cp_fm_diag_elpa_base 82 14.4 13.734 15.390 18.238 18.238 multiply_cannon_multrec 9940 15.5 10.493 12.234 17.917 18.072 init_scf_run 11 5.9 0.000 0.001 16.921 16.922 scf_env_initial_rho_setup 11 6.9 0.002 0.003 16.921 16.922 multiply_cannon_sync_h2d 9940 15.5 15.553 15.583 15.553 15.583 hybrid_alltoall_any 5155 16.4 1.291 3.011 11.060 12.937 make_images_data 4970 15.5 0.058 0.063 10.923 12.777 pw_transfer 1535 11.6 0.092 0.093 12.724 12.739 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.491 12.506 fft_wrap_pw1pw2_140 519 13.2 0.538 0.540 11.050 11.068 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 10.746 10.792 fft3d_ps 1281 14.7 2.718 2.725 10.541 10.550 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.623 9.697 mp_alltoall_d11v 2401 14.1 8.630 9.495 8.630 9.495 wfi_extrapolate 11 7.9 0.001 0.001 9.374 9.375 cp_fm_cholesky_decompose 22 10.9 9.230 9.255 9.230 9.255 dbcsr_mm_accdrv_process 20590 16.0 3.722 5.418 7.188 9.009 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.878 8.981 density_rs2pw 127 9.7 0.005 0.005 8.649 8.792 grid_integrate_task_list 127 12.3 8.508 8.719 8.508 8.719 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 8.099 8.100 calculate_first_density_matrix 1 7.0 0.000 0.000 7.252 7.258 calculate_dm_sparse 127 9.5 0.001 0.001 6.779 6.859 grid_collocate_task_list 127 9.7 6.310 6.347 6.310 6.347 rs_scatter_matrices 138 9.7 3.609 4.597 6.059 6.278 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.174 6.249 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=312.167000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2829.363636, yerr=158.729772 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 1.261666E+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 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.076 0.101 85.474 85.475 qs_energies 1 2.0 0.000 0.000 84.840 84.846 ls_scf 1 3.0 0.000 0.000 83.908 83.915 dbcsr_multiply_generic 111 6.7 0.017 0.031 72.747 72.904 multiply_cannon 111 7.7 0.018 0.021 55.862 57.084 multiply_cannon_loop 111 8.7 0.210 0.226 52.456 53.855 ls_scf_main 1 4.0 0.000 0.000 52.464 52.464 density_matrix_trs4 2 5.0 0.002 0.003 46.849 46.929 ls_scf_init_scf 1 4.0 0.000 0.000 28.384 28.385 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.259 27.314 mp_waitall_1 11031 10.9 22.615 25.340 22.615 25.340 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.135 25.150 multiply_cannon_multrec 2664 9.7 8.170 9.040 15.537 17.418 multiply_cannon_sync_h2d 2664 9.7 13.576 15.095 13.576 15.095 make_m2s 222 7.7 0.008 0.011 13.226 13.633 make_images 222 8.7 0.100 0.110 13.204 13.614 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.751 12.446 make_images_data 222 9.7 0.004 0.005 7.779 8.325 hybrid_alltoall_any 227 10.6 0.215 1.846 6.704 8.024 dbcsr_mm_accdrv_process 4760 10.4 0.505 0.630 6.985 8.013 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.410 7.940 dbcsr_mm_accdrv_process_sort 4760 11.4 6.279 7.188 6.279 7.188 calculate_norms 4752 9.8 5.516 6.185 5.516 6.185 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.051 5.163 mp_sum_l 807 5.4 3.126 4.342 3.126 4.342 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.076 3.762 mp_irecv_dv 6231 10.9 2.058 3.728 2.058 3.728 make_images_sizes 222 9.7 0.000 0.000 0.713 3.639 mp_alltoall_i44 222 10.7 0.712 3.638 0.712 3.638 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.367 3.335 arnoldi_extremal 4 6.8 0.000 0.000 3.307 3.330 arnoldi_normal_ev 4 7.8 0.001 0.003 3.307 3.330 build_subspace 16 8.4 0.009 0.012 3.210 3.213 ls_scf_post 1 4.0 0.000 0.000 3.060 3.067 ls_scf_store_result 1 5.0 0.000 0.000 2.871 2.909 dbcsr_special_finalize 555 9.7 0.005 0.006 2.381 2.751 dbcsr_merge_single_wm 555 10.7 0.454 0.596 2.373 2.743 make_images_pack 222 9.7 2.207 2.626 2.209 2.627 dbcsr_matrix_vector_mult 304 9.0 0.005 0.013 2.332 2.579 dbcsr_sort_data 658 11.4 2.176 2.482 2.176 2.482 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.462 2.070 2.464 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.340 2.407 buffer_matrices_ensure_size 222 8.7 1.753 2.108 1.753 2.108 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.815 1.816 rebuild_ks_matrix 3 7.3 0.000 0.000 1.806 1.807 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.806 1.807 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.475000, 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/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 2.107146E+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_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.076 91.281 91.283 qs_energies 1 2.0 0.000 0.000 90.722 90.726 ls_scf 1 3.0 0.000 0.000 89.401 89.406 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.023 75.307 multiply_cannon 111 7.7 0.028 0.038 53.293 56.901 ls_scf_main 1 4.0 0.000 0.000 54.907 54.930 multiply_cannon_loop 111 8.7 0.116 0.123 50.041 52.988 density_matrix_trs4 2 5.0 0.002 0.003 49.129 49.297 ls_scf_init_scf 1 4.0 0.000 0.000 30.967 30.975 mp_waitall_1 9105 10.9 21.118 30.354 21.118 30.354 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.678 29.794 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.248 27.257 multiply_cannon_multrec 1332 9.7 13.083 16.308 22.354 26.763 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.810 21.149 make_m2s 222 7.7 0.006 0.007 15.136 15.716 make_images 222 8.7 1.581 1.954 15.106 15.686 dbcsr_mm_accdrv_process 4041 10.4 0.287 0.443 8.871 10.418 dbcsr_mm_accdrv_process_sort 4041 11.4 8.464 9.975 8.464 9.975 make_images_data 222 9.7 0.004 0.004 8.661 9.391 hybrid_alltoall_any 227 10.6 0.520 2.479 8.143 9.004 mp_sum_l 807 5.4 5.309 8.261 5.309 8.261 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.231 7.950 mp_irecv_dv 3311 11.0 3.212 7.897 3.212 7.897 calculate_norms 2376 9.8 6.005 6.810 6.005 6.810 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.069 6.595 multiply_cannon_sync_h2d 1332 9.7 4.779 5.823 4.779 5.823 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.065 5.245 arnoldi_extremal 4 6.8 0.000 0.000 4.801 4.853 arnoldi_normal_ev 4 7.8 0.005 0.029 4.801 4.853 build_subspace 16 8.4 0.014 0.021 4.521 4.525 ls_scf_post 1 4.0 0.000 0.000 3.527 3.532 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.175 3.415 ls_scf_store_result 1 5.0 0.000 0.000 3.236 3.349 dbcsr_matrix_vector_mult_local 304 10.0 2.739 3.223 2.741 3.224 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.277 2.833 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.754 make_images_pack 222 9.7 2.026 2.397 2.028 2.399 mp_allgather_i34 111 8.7 0.936 2.271 0.936 2.271 dbcsr_sort_data 436 11.2 1.817 2.035 1.817 2.035 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.957 1.966 rebuild_ks_matrix 3 7.3 0.000 0.000 1.945 1.953 qs_ks_build_kohn_sham_matrix 3 8.3 0.025 0.053 1.945 1.953 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.283000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 2.703409E+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_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.051 94.446 94.451 qs_energies 1 2.0 0.000 0.000 93.486 93.500 ls_scf 1 3.0 0.003 0.026 92.052 92.067 dbcsr_multiply_generic 111 6.7 0.015 0.017 76.510 76.770 ls_scf_main 1 4.0 0.000 0.002 57.416 57.421 multiply_cannon 111 7.7 0.057 0.117 52.819 57.037 multiply_cannon_loop 111 8.7 0.099 0.105 49.247 52.877 density_matrix_trs4 2 5.0 0.002 0.004 51.462 51.594 mp_waitall_1 7281 11.0 23.530 33.517 23.530 33.517 ls_scf_init_scf 1 4.0 0.002 0.014 31.023 31.029 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.774 29.850 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.239 27.252 multiply_cannon_multrec 888 9.7 12.707 15.307 21.305 24.462 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.824 22.645 make_m2s 222 7.7 0.006 0.007 16.915 18.173 make_images 222 8.7 1.973 2.282 16.877 18.133 hybrid_alltoall_any 227 10.6 0.621 2.881 9.182 10.740 make_images_data 222 9.7 0.003 0.004 9.570 10.617 dbcsr_mm_accdrv_process 3754 10.4 0.244 0.435 8.116 9.315 dbcsr_mm_accdrv_process_sort 3754 11.4 7.739 8.904 7.739 8.904 mp_sum_l 807 5.4 5.224 8.618 5.224 8.618 multiply_cannon_sync_h2d 888 9.7 6.087 7.444 6.087 7.444 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.395 7.032 mp_irecv_dv 2335 11.1 2.380 6.987 2.380 6.987 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.758 6.660 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.010 6.588 arnoldi_extremal 4 6.8 0.000 0.000 5.168 5.187 arnoldi_normal_ev 4 7.8 0.012 0.049 5.168 5.187 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.942 5.118 build_subspace 16 8.4 0.014 0.020 4.820 4.826 calculate_norms 1584 9.8 4.270 4.594 4.270 4.594 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.456 3.770 mp_allgather_i34 111 8.7 1.383 3.720 1.383 3.720 ls_scf_post 1 4.0 0.000 0.002 3.610 3.625 dbcsr_matrix_vector_mult_local 304 10.0 3.020 3.592 3.022 3.594 ls_scf_store_result 1 5.0 0.000 0.000 3.324 3.424 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.884 2.974 dbcsr_sort_data 325 11.1 1.898 2.130 1.898 2.130 make_images_pack 222 9.7 1.819 2.126 1.822 2.128 dbcsr_data_release 9322 10.9 1.320 2.023 1.320 2.023 make_images_sizes 222 9.7 0.000 0.000 1.021 2.023 mp_alltoall_i44 222 10.7 1.020 2.022 1.020 2.022 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.980 1.982 rebuild_ks_matrix 3 7.3 0.000 0.000 1.962 1.964 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.962 1.964 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.451000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2210.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 3.318809E+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_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.084 97.690 97.691 qs_energies 1 2.0 0.000 0.000 96.837 96.883 ls_scf 1 3.0 0.001 0.010 95.163 95.199 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.663 78.927 ls_scf_main 1 4.0 0.024 0.107 59.035 59.036 multiply_cannon 111 7.7 0.050 0.107 51.649 55.827 density_matrix_trs4 2 5.0 0.003 0.010 52.846 52.958 multiply_cannon_loop 111 8.7 0.115 0.127 46.636 49.493 ls_scf_init_scf 1 4.0 0.002 0.010 32.844 32.851 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.490 31.577 mp_waitall_1 6369 11.0 22.843 29.990 22.843 29.990 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.919 28.930 multiply_cannon_multrec 1332 9.7 14.228 17.166 22.131 25.528 make_m2s 222 7.7 0.007 0.007 21.302 22.703 make_images 222 8.7 3.142 3.599 21.252 22.655 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.263 16.656 make_images_data 222 9.7 0.004 0.004 11.926 13.534 hybrid_alltoall_any 227 10.6 0.798 3.787 11.311 13.224 dbcsr_mm_accdrv_process 3641 10.4 0.210 0.396 7.541 9.060 dbcsr_mm_accdrv_process_sort 3641 11.4 7.165 8.653 7.165 8.653 mp_sum_l 807 5.4 4.125 7.145 4.125 7.145 multiply_cannon_sync_h2d 1332 9.7 5.556 6.226 5.556 6.226 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.072 6.179 mp_irecv_dv 3229 10.9 2.049 6.100 2.049 6.100 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.098 5.613 arnoldi_extremal 4 6.8 0.000 0.000 5.212 5.229 arnoldi_normal_ev 4 7.8 0.001 0.005 5.212 5.229 build_subspace 16 8.4 0.014 0.021 4.880 4.890 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.569 4.796 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.487 4.750 calculate_norms 2376 9.8 4.188 4.550 4.188 4.550 mp_allgather_i34 111 8.7 2.134 4.411 2.134 4.411 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.582 3.886 dbcsr_matrix_vector_mult_local 304 10.0 3.185 3.684 3.187 3.686 dbcsr_sort_data 658 11.4 3.093 3.444 3.093 3.444 ls_scf_post 1 4.0 0.009 0.047 3.282 3.330 dbcsr_special_finalize 555 9.7 0.006 0.007 2.838 3.248 dbcsr_merge_single_wm 555 10.7 0.539 0.671 2.830 3.240 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.070 3.128 ls_scf_store_result 1 5.0 0.000 0.000 2.994 3.058 dbcsr_data_release 10477 10.7 1.583 2.414 1.583 2.414 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.015 2.016 rebuild_ks_matrix 3 7.3 0.000 0.000 1.991 1.993 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.011 1.991 1.993 dbcsr_finalize 304 7.8 0.049 0.062 1.805 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.691000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2727.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 4.631708E+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_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.054 99.759 99.760 qs_energies 1 2.0 0.000 0.000 98.735 98.738 ls_scf 1 3.0 0.000 0.000 96.771 96.779 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.018 78.232 ls_scf_main 1 4.0 0.000 0.000 62.241 62.241 multiply_cannon 111 7.7 0.087 0.215 55.482 60.747 density_matrix_trs4 2 5.0 0.002 0.003 54.963 55.053 multiply_cannon_loop 111 8.7 0.069 0.076 51.096 52.561 mp_waitall_1 5436 11.0 26.851 32.539 26.851 32.539 ls_scf_init_scf 1 4.0 0.000 0.000 30.909 30.917 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.557 29.624 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.278 27.289 multiply_cannon_multrec 444 9.7 13.884 16.451 21.011 22.554 make_m2s 222 7.7 0.004 0.005 17.870 20.236 make_images 222 8.7 3.725 4.409 17.808 20.175 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.125 16.460 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.474 14.209 make_images_data 222 9.7 0.003 0.004 10.056 12.422 hybrid_alltoall_any 227 10.6 0.790 3.766 9.909 12.351 dbcsr_mm_accdrv_process 3003 10.4 0.165 0.351 6.831 8.062 multiply_cannon_sync_h2d 444 9.7 6.568 7.640 6.568 7.640 dbcsr_mm_accdrv_process_sort 3003 11.4 6.487 7.591 6.487 7.591 mp_allgather_i34 111 8.7 2.618 7.000 2.618 7.000 arnoldi_extremal 4 6.8 0.000 0.000 5.838 5.850 arnoldi_normal_ev 4 7.8 0.002 0.005 5.838 5.850 build_subspace 16 8.4 0.015 0.020 5.442 5.451 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.689 4.830 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.182 4.377 mp_sum_l 807 5.4 2.703 4.266 2.703 4.266 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.698 4.256 mp_irecv_dv 1241 11.2 1.678 4.236 1.678 4.236 dbcsr_matrix_vector_mult_local 304 10.0 3.701 4.170 3.704 4.172 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.679 3.761 calculate_norms 792 9.8 3.583 3.671 3.583 3.671 ls_scf_post 1 4.0 0.000 0.000 3.621 3.624 make_images_sizes 222 9.7 0.000 0.000 1.167 3.540 mp_alltoall_i44 222 10.7 1.166 3.540 1.166 3.540 ls_scf_store_result 1 5.0 0.000 0.000 3.393 3.442 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.783 2.982 dbcsr_finalize 304 7.8 0.062 0.078 2.203 2.263 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.219 2.221 rebuild_ks_matrix 3 7.3 0.000 0.000 2.187 2.188 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.187 2.188 dbcsr_merge_all 275 8.9 0.473 0.526 2.051 2.099 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.760000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3687.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bbf16fba41ecaeab08bff5fdc2964a932742a5fd_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 8.737403E+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_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.088 0.120 109.105 109.105 qs_energies 1 2.0 0.000 0.000 107.551 107.563 ls_scf 1 3.0 0.000 0.000 104.584 104.596 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.725 77.818 ls_scf_main 1 4.0 0.000 0.000 66.431 66.431 density_matrix_trs4 2 5.0 0.002 0.003 57.054 57.107 multiply_cannon 111 7.7 0.123 0.255 50.304 52.246 multiply_cannon_loop 111 8.7 0.068 0.070 46.808 47.807 ls_scf_init_scf 1 4.0 0.000 0.000 34.442 34.442 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.709 32.728 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.893 29.903 mp_waitall_1 4527 11.1 22.485 26.139 22.485 26.139 make_m2s 222 7.7 0.005 0.005 23.872 24.864 make_images 222 8.7 4.589 4.979 23.766 24.755 multiply_cannon_multrec 444 9.7 17.895 18.632 22.532 23.135 hybrid_alltoall_any 227 10.6 1.657 3.615 12.881 15.540 make_images_data 222 9.7 0.003 0.003 13.071 15.475 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.822 11.323 multiply_cannon_sync_h2d 444 9.7 8.846 8.888 8.846 8.888 arnoldi_extremal 4 6.8 0.000 0.000 7.522 7.533 arnoldi_normal_ev 4 7.8 0.004 0.011 7.522 7.533 build_subspace 16 8.4 0.026 0.036 6.947 6.955 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.560 5.706 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.307 5.397 dbcsr_matrix_vector_mult_local 304 10.0 5.058 5.375 5.061 5.378 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.055 5.302 dbcsr_mm_accdrv_process 1814 10.4 0.184 0.321 4.463 4.598 dbcsr_mm_accdrv_process_sort 1814 11.4 4.165 4.297 4.165 4.297 ls_scf_post 1 4.0 0.000 0.000 3.711 3.723 make_images_sizes 222 9.7 0.000 0.000 1.456 3.541 mp_alltoall_i44 222 10.7 1.456 3.541 1.456 3.541 mp_allgather_i34 111 8.7 1.124 3.517 1.124 3.517 ls_scf_store_result 1 5.0 0.000 0.000 3.444 3.451 calculate_norms 792 9.8 3.242 3.273 3.242 3.273 dbcsr_finalize 304 7.8 0.082 0.090 3.089 3.173 dbcsr_merge_all 275 8.9 0.890 0.915 2.875 2.953 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.937 2.937 dbcsr_data_release 12724 10.6 2.350 2.906 2.350 2.906 dbcsr_complete_redistribute 5 7.6 1.434 1.468 2.779 2.893 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.642 2.643 rebuild_ks_matrix 3 7.3 0.000 0.000 2.576 2.577 qs_ks_build_kohn_sham_matrix 3 8.3 0.015 0.015 2.576 2.577 matrix_ls_to_qs 2 6.0 0.000 0.000 2.452 2.577 dbcsr_sort_data 325 11.1 2.444 2.505 2.444 2.505 dbcsr_new_transposed 4 7.5 0.243 0.249 2.291 2.301 dbcsr_frobenius_norm 74 6.6 2.058 2.141 2.200 2.231 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.205 dbcsr_add_anytype 103 7.2 0.859 0.892 2.132 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.105000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6780.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: bbf16fba41ecaeab08bff5fdc2964a932742a5fd Summary: empty Status: OK