=== 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: 090414911f1e6e944b1efc41759f54d62625c6cf ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/01 job id: 50746708 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/02 job id: 50746709 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/03 job id: 50746710 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/04 job id: 50746711 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/05 job id: 50746712 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/06 job id: 50746713 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/07 job id: 50746714 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/08 job id: 50746715 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/09 job id: 50746716 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/10 job id: 50746719 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/11 job id: 50746720 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/12 job id: 50746721 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/13 job id: 50746722 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/14 job id: 50746723 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/15 job id: 50746724 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/16 job id: 50746725 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/17 job id: 50746726 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/18 job id: 50746727 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/19 job id: 50746728 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/20 job id: 50746729 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/21 job id: 50746730 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/22 job id: 50746732 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/23 job id: 50746733 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/24 job id: 50746734 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/25 job id: 50746735 --- 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/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/26 job id: 50746739 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/27 job id: 50746740 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 134.816 134.816 farming_run 1 2.0 134.361 134.376 134.788 134.791 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.485869E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.024 114.809 114.809 qs_energies 1 2.0 0.000 0.000 114.618 114.621 mp2_main 1 3.0 0.000 0.000 112.546 112.549 mp2_gpw_main 1 4.0 0.027 0.033 111.560 111.563 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.920 93.040 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.596 54.715 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 40.986 45.797 get_2c_integrals 1 6.0 0.008 0.009 37.329 38.151 integrate_v_rspace 273 8.0 0.441 0.457 24.575 29.063 pw_transfer 6555 10.6 0.375 0.398 26.828 27.365 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.418 25.769 grid_integrate_task_list 273 9.0 20.493 25.406 20.493 25.406 fft_wrap_pw1pw2_100 2178 12.4 0.030 0.033 22.953 23.281 compute_2c_integrals 1 7.0 0.002 0.002 19.424 19.425 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.667 19.158 mp2_eri_2c_integrate_gpw 1 9.0 2.352 2.411 18.665 19.157 cp_fm_cholesky_decompose 12 8.2 17.852 18.677 17.852 18.677 rpa_ri_compute_en 1 5.0 0.019 0.022 18.534 18.647 cholesky_decomp 1 7.0 0.000 0.000 16.756 17.573 fft3d_s 5443 13.4 16.093 16.323 16.114 16.345 ao_to_mo_and_store_B_mult_1 272 7.0 10.781 15.333 10.781 15.333 calculate_wavefunction 272 8.0 5.409 5.485 12.315 13.040 rpa_num_int 1 6.0 0.000 0.001 10.638 10.638 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.624 10.627 calc_mat_Q 8 8.0 0.000 0.000 9.479 9.569 contract_S_to_Q 8 9.0 0.000 0.000 8.901 8.989 calc_potential_gpw 544 9.5 0.004 0.005 8.244 8.792 parallel_gemm_fm 14 9.1 0.000 0.000 8.482 8.602 parallel_gemm_fm_cosma 14 10.1 8.482 8.602 8.482 8.602 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.130 8.446 potential_pw2rs 545 10.0 0.106 0.108 7.519 8.134 create_integ_mat 1 6.0 0.023 0.029 7.685 7.685 collocate_single_gaussian 272 10.0 0.038 0.041 7.378 7.644 array2fm 1 7.0 0.000 0.000 6.698 7.117 pw_scatter_s 2720 13.7 4.309 4.557 4.309 4.557 pw_gather_s 2722 13.2 3.454 3.844 3.454 3.844 array2fm_buffer_send 1 8.0 2.950 3.164 2.950 3.164 pw_poisson_solve 545 10.5 1.126 1.191 2.244 2.490 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.562245, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.037 421.637 421.638 farming_run 1 2.0 420.669 420.673 421.600 421.604 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.229599E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 23561835. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 217.687 217.688 qs_energies 1 2.0 0.001 0.005 217.454 217.462 scf_env_do_scf 1 3.0 0.000 0.000 114.297 114.297 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.417 113.424 rebuild_ks_matrix 4 6.0 0.000 0.000 113.416 113.423 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.416 113.423 hfx_ks_matrix 4 8.0 0.001 0.001 113.054 113.059 integrate_four_center 4 9.0 0.153 0.469 113.054 113.058 integrate_four_center_main 4 10.0 0.114 0.568 101.921 104.403 integrate_four_center_bin 266 11.0 101.807 104.384 101.807 104.384 mp2_main 1 3.0 0.089 0.363 102.864 102.870 mp2_gpw_main 1 4.0 0.055 0.097 101.923 102.019 init_scf_loop 1 4.0 0.000 0.000 96.368 96.368 mp2_ri_gpw_compute_in 1 5.0 0.072 0.100 74.896 75.977 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.017 53.777 54.855 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.158 41.457 46.506 integrate_v_rspace 95 8.0 0.397 0.566 27.950 32.852 pw_transfer 2240 10.6 0.145 0.165 29.469 29.953 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.487 28.992 mp2_ri_gpw_compute_en 1 5.0 0.056 0.063 26.583 28.779 grid_integrate_task_list 95 9.0 23.363 28.479 23.363 28.479 ao_to_mo_and_store_B_mult_1 91 7.0 10.660 27.521 10.660 27.521 fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.248 26.609 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 1.888 24.861 24.870 get_2c_integrals 1 6.0 0.091 0.379 20.775 21.055 compute_2c_integrals 1 7.0 0.160 0.634 19.635 19.652 fft3d_s 1823 13.4 18.477 18.887 18.491 18.901 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.590 18.900 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.857 18.589 18.899 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.927 17.927 calculate_wavefunction 91 8.0 2.017 2.051 9.618 9.861 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.585 8.758 9.196 potential_pw2rs 186 10.0 0.033 0.034 8.430 8.983 local_gemm 172 8.0 8.201 8.639 8.201 8.639 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.124 8.577 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.519 7.877 8.297 calc_potential_gpw 182 9.5 0.002 0.002 7.865 8.082 collocate_single_gaussian 91 10.0 0.023 0.176 7.745 7.986 mp_sync 37 10.5 3.334 7.911 3.334 7.911 integrate_four_center_load 4 10.0 0.000 0.000 6.778 6.782 hfx_load_balance 1 11.0 0.000 0.000 6.778 6.782 mp2_ri_gpw_compute_en_ener 172 7.0 6.334 6.397 6.334 6.397 mp_sendrecv_dm3 2068 8.0 5.900 6.337 5.900 6.337 pw_gather_s 912 13.2 4.493 5.008 4.493 5.008 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.003613, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1489.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.997120E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 1570718. 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 0.008 0.027 55.317 55.318 qs_mol_dyn_low 1 2.0 0.003 0.004 55.083 55.091 qs_forces 11 3.9 0.002 0.003 54.510 54.511 qs_energies 11 4.9 0.001 0.001 52.988 53.007 scf_env_do_scf 11 5.9 0.000 0.001 45.998 45.998 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.933 43.934 dbcsr_multiply_generic 2286 12.5 0.094 0.099 34.636 35.106 qs_scf_new_mos 108 7.5 0.000 0.001 34.055 34.362 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.055 34.362 ot_scf_mini 108 9.5 0.002 0.002 32.361 32.525 multiply_cannon 2286 13.5 0.187 0.193 27.269 28.862 multiply_cannon_loop 2286 14.5 1.825 1.918 26.636 28.254 velocity_verlet 10 3.0 0.001 0.002 26.764 26.770 ot_mini 108 10.5 0.001 0.001 19.577 19.815 qs_ot_get_derivative 108 11.5 0.001 0.001 16.477 16.662 mp_waitall_1 245248 16.5 8.648 15.080 8.648 15.080 multiply_cannon_metrocomm3 54864 15.5 0.074 0.080 6.284 13.378 multiply_cannon_multrec 54864 15.5 3.597 5.590 8.159 11.527 qs_ot_get_p 119 10.4 0.001 0.001 8.189 8.475 rebuild_ks_matrix 119 8.3 0.000 0.000 7.765 7.934 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.764 7.934 mp_sum_l 7287 12.8 5.478 7.028 5.478 7.028 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.824 6.944 multiply_cannon_sync_h2d 54864 15.5 5.166 6.565 5.166 6.565 dbcsr_mm_accdrv_process 76910 16.1 1.859 2.903 4.476 6.221 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.718 6.209 init_scf_run 11 5.9 0.000 0.001 5.735 5.736 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.735 5.735 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.314 5.408 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.324 5.346 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.519 4.520 sum_up_and_integrate 119 10.3 0.001 0.002 4.370 4.377 integrate_v_rspace 119 11.3 0.002 0.003 4.359 4.368 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.327 4.327 cp_fm_redistribute_end 50 14.0 2.212 4.303 2.217 4.306 cp_fm_diag_elpa_base 50 14.0 2.082 4.187 2.086 4.195 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.045 4.178 calculate_rho_elec 119 8.7 0.011 0.017 4.044 4.177 calculate_dm_sparse 119 9.5 0.000 0.000 3.410 3.581 calculate_first_density_matrix 1 7.0 0.000 0.000 3.505 3.518 jit_kernel_multiply 13 15.8 2.549 3.224 2.549 3.224 acc_transpose_blocks 54864 15.5 0.225 0.248 2.533 3.192 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.925 3.135 apply_single 119 13.6 0.000 0.000 2.925 3.135 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.747 2.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.769 2.770 ot_diis_step 108 11.5 0.006 0.006 2.753 2.754 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.469 2.524 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.418 2.470 wfi_extrapolate 11 7.9 0.001 0.001 2.152 2.152 density_rs2pw 119 9.7 0.004 0.004 2.051 2.151 grid_integrate_task_list 119 12.3 2.019 2.136 2.019 2.136 mp_sum_d 4137 12.0 1.464 2.087 1.464 2.087 init_scf_loop 11 6.9 0.000 0.000 2.048 2.048 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.883 1.927 potential_pw2rs 119 12.3 0.004 0.004 1.747 1.757 pw_transfer 1439 11.6 0.051 0.058 1.580 1.649 make_m2s 4572 13.5 0.053 0.055 1.573 1.618 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.505 1.575 make_images 4572 14.5 0.132 0.138 1.491 1.535 mp_alltoall_d11v 2130 13.8 1.291 1.468 1.291 1.468 acc_transpose_blocks_kernels 54864 16.5 0.252 0.387 1.055 1.461 acc_transpose_blocks_sync 164592 16.5 1.207 1.436 1.207 1.436 mp_waitany 12084 13.8 1.228 1.433 1.228 1.433 grid_collocate_task_list 119 9.7 1.355 1.423 1.355 1.423 transfer_rs2pw 487 10.6 0.005 0.006 1.302 1.415 transfer_pw2rs 487 13.2 0.006 0.007 1.283 1.290 fft3d_ps 1201 14.6 0.365 0.472 1.216 1.280 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.842 1.238 fft_wrap_pw1pw2_140 487 13.2 0.109 0.117 1.166 1.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.318000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.689088E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1747472. 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 0.028 0.056 39.588 39.590 qs_mol_dyn_low 1 2.0 0.003 0.003 39.315 39.326 qs_forces 11 3.9 0.002 0.003 39.042 39.044 qs_energies 11 4.9 0.011 0.035 37.370 37.375 scf_env_do_scf 11 5.9 0.001 0.001 32.007 32.008 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 29.542 29.543 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.117 22.470 qs_scf_new_mos 108 7.5 0.001 0.001 20.823 21.044 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.823 21.043 ot_scf_mini 108 9.5 0.002 0.003 19.892 20.051 velocity_verlet 10 3.0 0.001 0.002 18.646 18.651 multiply_cannon 2286 13.5 0.209 0.217 16.908 18.449 multiply_cannon_loop 2286 14.5 1.181 1.246 15.745 17.246 ot_mini 108 10.5 0.001 0.001 12.266 12.491 mp_waitall_1 200699 16.5 5.656 10.694 5.656 10.694 qs_ot_get_derivative 108 11.5 0.001 0.002 9.904 10.066 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 4.084 9.381 multiply_cannon_multrec 27432 15.5 1.816 4.184 6.141 9.024 rebuild_ks_matrix 119 8.3 0.000 0.000 6.794 6.935 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.017 6.793 6.934 dbcsr_mm_accdrv_process 47894 16.0 3.494 5.985 4.245 6.406 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.976 6.103 qs_ot_get_p 119 10.4 0.001 0.001 4.717 4.930 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.731 4.700 mp_sum_l 7287 12.8 2.147 4.228 2.147 4.228 init_scf_run 11 5.9 0.000 0.001 3.988 3.988 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.987 3.988 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.120 3.851 apply_single 119 13.6 0.000 0.000 3.120 3.851 sum_up_and_integrate 119 10.3 0.001 0.001 3.732 3.738 integrate_v_rspace 119 11.3 0.002 0.003 3.719 3.724 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.690 3.719 calculate_rho_elec 119 8.7 0.021 0.024 3.690 3.719 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.057 3.075 make_m2s 4572 13.5 0.051 0.054 2.611 2.955 make_images 4572 14.5 0.206 0.247 2.521 2.869 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.661 2.661 calculate_first_density_matrix 1 7.0 0.004 0.034 2.465 2.469 init_scf_loop 11 6.9 0.001 0.006 2.442 2.443 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.315 2.396 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.337 2.338 cp_fm_redistribute_end 50 14.0 1.183 2.310 1.187 2.314 ot_diis_step 108 11.5 0.011 0.011 2.313 2.313 cp_fm_diag_elpa_base 50 14.0 1.094 2.222 1.122 2.263 calculate_dm_sparse 119 9.5 0.000 0.001 2.095 2.175 multiply_cannon_sync_h2d 27432 15.5 1.672 2.140 1.672 2.140 density_rs2pw 119 9.7 0.004 0.004 1.989 2.060 acc_transpose_blocks 27432 15.5 0.115 0.121 1.622 1.967 grid_integrate_task_list 119 12.3 1.833 1.952 1.833 1.952 pw_transfer 1439 11.6 0.065 0.069 1.847 1.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.878 1.880 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.755 1.793 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.676 1.718 jit_kernel_multiply 8 16.5 0.692 1.713 0.692 1.713 prepare_preconditioner 11 7.9 0.000 0.001 1.560 1.588 make_preconditioner 11 8.9 0.000 0.000 1.560 1.588 make_images_data 4572 15.5 0.047 0.054 1.236 1.550 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.465 1.519 potential_pw2rs 119 12.3 0.006 0.006 1.488 1.501 wfi_extrapolate 11 7.9 0.001 0.001 1.459 1.459 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.097 1.430 fft_wrap_pw1pw2_140 487 13.2 0.127 0.131 1.389 1.427 fft3d_ps 1201 14.6 0.521 0.577 1.387 1.421 grid_collocate_task_list 119 9.7 1.288 1.371 1.288 1.371 mp_alltoall_d11v 2130 13.8 1.211 1.315 1.211 1.315 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.272 1.283 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.247 transfer_rs2pw 487 10.6 0.005 0.006 1.170 1.240 mp_sum_d 4137 12.0 0.607 1.093 0.607 1.093 qs_energies_init_hamiltonians 11 5.9 0.001 0.008 1.062 1.064 mp_allgather_i34 2286 14.5 0.587 0.976 0.587 0.976 transfer_pw2rs 487 13.2 0.004 0.006 0.954 0.965 acc_transpose_blocks_sync 82296 16.5 0.811 0.938 0.811 0.938 acc_transpose_blocks_kernels 27432 16.5 0.190 0.280 0.670 0.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.590000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.363636, yerr=1.772144 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.211328E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 34.033 34.035 qs_mol_dyn_low 1 2.0 0.004 0.015 33.657 33.664 qs_forces 11 3.9 0.007 0.037 33.551 33.552 qs_energies 11 4.9 0.003 0.014 31.936 31.941 scf_env_do_scf 11 5.9 0.001 0.002 25.764 25.764 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 23.332 23.332 dbcsr_multiply_generic 2286 12.5 0.096 0.098 17.628 17.700 qs_scf_new_mos 108 7.5 0.001 0.001 15.714 15.726 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.713 15.725 velocity_verlet 10 3.0 0.003 0.010 15.614 15.617 multiply_cannon 2286 13.5 0.210 0.261 14.230 15.024 ot_scf_mini 108 9.5 0.002 0.003 14.955 14.969 multiply_cannon_loop 2286 14.5 0.859 0.927 13.437 14.122 ot_mini 108 10.5 0.001 0.002 9.389 9.404 qs_ot_get_derivative 108 11.5 0.001 0.002 7.904 7.919 multiply_cannon_multrec 18288 15.5 1.874 2.895 7.248 7.805 dbcsr_mm_accdrv_process 38222 16.0 5.174 5.987 5.280 6.055 rebuild_ks_matrix 119 8.3 0.000 0.001 6.012 6.026 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.024 6.011 6.025 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.243 5.254 init_scf_run 11 5.9 0.000 0.001 4.426 4.426 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.425 4.426 mp_waitall_1 158411 16.6 2.859 3.883 2.859 3.883 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.026 3.809 sum_up_and_integrate 119 10.3 0.001 0.003 3.556 3.562 integrate_v_rspace 119 11.3 0.008 0.049 3.543 3.551 qs_ot_get_p 119 10.4 0.001 0.002 3.326 3.340 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.222 3.226 calculate_rho_elec 119 8.7 0.031 0.032 3.221 3.225 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.178 2.724 apply_single 119 13.6 0.000 0.000 2.177 2.723 calculate_first_density_matrix 1 7.0 0.001 0.004 2.687 2.688 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.665 2.598 init_scf_loop 11 6.9 0.001 0.003 2.415 2.416 qs_ot_p2m_diag 50 11.0 0.012 0.014 2.224 2.229 calculate_dm_sparse 119 9.5 0.000 0.001 2.120 2.127 make_m2s 4572 13.5 0.044 0.045 1.790 1.951 cp_dbcsr_syevd 50 12.0 0.003 0.005 1.927 1.928 grid_integrate_task_list 119 12.3 1.802 1.899 1.802 1.899 density_rs2pw 119 9.7 0.004 0.004 1.789 1.879 make_images 4572 14.5 0.193 0.206 1.704 1.863 pw_transfer 1439 11.6 0.065 0.068 1.844 1.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.839 1.843 mp_sum_l 7287 12.8 1.223 1.818 1.223 1.818 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.751 1.761 acc_transpose_blocks 18288 15.5 0.079 0.081 1.626 1.751 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.710 1.717 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.680 1.691 cp_fm_diag_elpa_base 50 14.0 1.655 1.665 1.677 1.688 wfi_extrapolate 11 7.9 0.064 0.511 1.685 1.685 prepare_preconditioner 11 7.9 0.000 0.000 1.657 1.660 make_preconditioner 11 8.9 0.000 0.001 1.657 1.660 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.645 1.652 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.514 1.601 qs_energies_init_hamiltonians 11 5.9 0.003 0.004 1.505 1.509 ot_diis_step 108 11.5 0.011 0.014 1.469 1.470 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.457 1.461 fft_wrap_pw1pw2_140 487 13.2 0.178 0.183 1.417 1.428 potential_pw2rs 119 12.3 0.007 0.008 1.321 1.327 fft3d_ps 1201 14.6 0.545 0.565 1.306 1.317 grid_collocate_task_list 119 9.7 1.234 1.310 1.234 1.310 multiply_cannon_sync_h2d 18288 15.5 1.045 1.190 1.045 1.190 qs_env_update_s_mstruct 11 6.9 0.014 0.051 1.037 1.081 transfer_rs2pw 487 10.6 0.005 0.005 0.970 1.075 jit_kernel_multiply 4 15.7 0.044 1.045 0.044 1.045 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.944 0.960 make_images_data 4572 15.5 0.047 0.051 0.768 0.948 qs_create_task_list 11 7.9 0.062 0.458 0.849 0.907 generate_qs_task_list 11 8.9 0.112 0.155 0.787 0.906 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.469 0.898 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.661 0.886 acc_transpose_blocks_kernels 18288 16.5 0.219 0.227 0.790 0.877 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.840 0.843 acc_transpose_blocks_sync 54864 16.5 0.737 0.831 0.737 0.831 transfer_pw2rs 487 13.2 0.004 0.004 0.808 0.813 mp_alltoall_d11v 2130 13.8 0.688 0.792 0.688 0.792 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.669 0.745 cp_fm_cholesky_invert 11 10.9 0.695 0.699 0.695 0.699 mp_waitany 9880 13.7 0.560 0.683 0.560 0.683 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.035000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.545455, yerr=1.233151 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 560.381952E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 37.742 37.742 qs_mol_dyn_low 1 2.0 0.003 0.004 37.582 37.590 qs_forces 11 3.9 0.002 0.002 36.402 36.403 qs_energies 11 4.9 0.002 0.003 34.703 34.708 scf_env_do_scf 11 5.9 0.000 0.001 29.148 29.150 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.742 25.742 dbcsr_multiply_generic 2286 12.5 0.102 0.105 20.020 20.128 velocity_verlet 10 3.0 0.002 0.002 19.448 19.497 qs_scf_new_mos 108 7.5 0.001 0.001 17.674 17.728 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.674 17.728 multiply_cannon 2286 13.5 0.219 0.229 16.284 16.777 ot_scf_mini 108 9.5 0.002 0.003 16.642 16.695 multiply_cannon_loop 2286 14.5 1.494 1.582 15.329 15.686 ot_mini 108 10.5 0.001 0.001 10.235 10.299 multiply_cannon_multrec 27432 15.5 2.447 3.145 9.349 9.680 qs_ot_get_derivative 108 11.5 0.001 0.001 8.368 8.424 dbcsr_mm_accdrv_process 47916 15.9 6.308 8.070 6.801 8.135 rebuild_ks_matrix 119 8.3 0.000 0.000 6.315 6.378 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.314 6.378 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.597 5.653 init_scf_run 11 5.9 0.000 0.001 4.226 4.226 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.226 4.226 qs_ot_get_p 119 10.4 0.001 0.001 3.575 3.652 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.034 3.503 sum_up_and_integrate 119 10.3 0.001 0.001 3.480 3.486 integrate_v_rspace 119 11.3 0.003 0.003 3.468 3.475 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.355 3.391 calculate_rho_elec 119 8.7 0.040 0.046 3.354 3.391 init_scf_loop 11 6.9 0.000 0.000 3.388 3.388 calculate_first_density_matrix 1 7.0 0.000 0.000 2.837 2.838 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.187 2.647 apply_single 119 13.6 0.000 0.000 2.187 2.646 prepare_preconditioner 11 7.9 0.000 0.000 2.546 2.552 make_preconditioner 11 8.9 0.000 0.000 2.546 2.552 calculate_dm_sparse 119 9.5 0.000 0.001 2.472 2.533 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.150 2.482 acc_transpose_blocks 27432 15.5 0.119 0.123 2.368 2.466 make_m2s 4572 13.5 0.054 0.056 2.236 2.342 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.306 2.336 mp_waitall_1 137007 16.6 1.622 2.237 1.622 2.237 make_images 4572 14.5 0.274 0.337 2.129 2.234 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.175 2.186 pw_transfer 1439 11.6 0.065 0.068 1.980 2.015 density_rs2pw 119 9.7 0.004 0.004 1.812 1.950 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.888 1.926 grid_integrate_task_list 119 12.3 1.831 1.901 1.831 1.901 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.828 1.829 ot_diis_step 108 11.5 0.012 0.012 1.824 1.824 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.777 1.777 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.625 1.641 mp_sum_l 7287 12.8 1.067 1.639 1.067 1.639 fft_wrap_pw1pw2_140 487 13.2 0.227 0.235 1.564 1.603 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.566 1.576 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.543 1.552 cp_fm_diag_elpa_base 50 14.0 1.509 1.526 1.541 1.549 acc_transpose_blocks_sync 82296 16.5 1.396 1.483 1.396 1.483 jit_kernel_multiply 6 15.9 0.425 1.428 0.425 1.428 fft3d_ps 1201 14.6 0.590 0.648 1.376 1.405 grid_collocate_task_list 119 9.7 1.250 1.340 1.250 1.340 wfi_extrapolate 11 7.9 0.001 0.001 1.336 1.336 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.282 1.307 potential_pw2rs 119 12.3 0.008 0.009 1.282 1.286 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.696 1.236 mp_sum_dm 438 4.9 1.133 1.190 1.133 1.190 cp_fm_upper_to_full 72 14.2 0.830 1.182 0.830 1.182 md_write_output 11 3.9 0.002 0.037 0.050 1.171 md_output 10 3.0 0.000 0.000 0.051 1.169 update_particle_set 20 4.0 0.000 0.000 1.117 1.166 write_trajectory 44 4.9 0.001 0.008 0.048 1.134 write_particle_coordinates 11 5.9 0.047 1.126 0.047 1.126 dbcsr_complete_redistribute 329 12.2 0.123 0.183 0.816 1.100 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.073 1.074 transfer_rs2pw 487 10.6 0.004 0.005 0.891 1.030 make_images_data 4572 15.5 0.048 0.053 0.820 0.940 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.599 0.879 hybrid_alltoall_any 4725 16.4 0.066 0.157 0.700 0.877 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.876 mp_alltoall_d11v 2130 13.8 0.723 0.855 0.723 0.855 acc_transpose_blocks_kernels 27432 16.5 0.274 0.282 0.823 0.831 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.742000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.818182, yerr=3.432947 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 621.379584E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.052 29.708 29.716 qs_mol_dyn_low 1 2.0 0.003 0.003 29.520 29.535 qs_forces 11 3.9 0.003 0.004 29.202 29.203 qs_energies 11 4.9 0.001 0.001 27.500 27.503 scf_env_do_scf 11 5.9 0.000 0.001 22.088 22.089 scf_env_do_scf_inner_loop 108 6.5 0.007 0.011 19.665 19.666 velocity_verlet 10 3.0 0.230 0.264 14.901 14.904 dbcsr_multiply_generic 2286 12.5 0.095 0.097 13.715 13.820 qs_scf_new_mos 108 7.5 0.001 0.001 11.991 12.016 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.990 12.015 multiply_cannon 2286 13.5 0.228 0.239 11.110 11.658 ot_scf_mini 108 9.5 0.002 0.002 11.283 11.309 multiply_cannon_loop 2286 14.5 0.642 0.666 10.183 10.397 multiply_cannon_multrec 9144 15.5 1.759 1.943 6.498 6.731 ot_mini 108 10.5 0.001 0.001 6.624 6.655 rebuild_ks_matrix 119 8.3 0.000 0.000 5.795 5.820 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.795 5.820 qs_ot_get_derivative 108 11.5 0.001 0.001 5.343 5.371 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.158 5.181 dbcsr_mm_accdrv_process 12550 15.8 3.907 4.698 4.630 4.754 init_scf_run 11 5.9 0.000 0.001 3.976 3.976 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.976 3.976 sum_up_and_integrate 119 10.3 0.001 0.001 3.429 3.437 integrate_v_rspace 119 11.3 0.003 0.003 3.419 3.427 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.344 3.350 calculate_rho_elec 119 8.7 0.060 0.061 3.343 3.350 calculate_first_density_matrix 1 7.0 0.000 0.000 2.845 2.846 qs_ot_get_p 119 10.4 0.001 0.001 2.767 2.796 init_scf_loop 11 6.9 0.000 0.000 2.404 2.406 mp_waitall_1 115863 16.7 1.451 2.285 1.451 2.285 calculate_dm_sparse 119 9.5 0.000 0.000 2.140 2.159 pw_transfer 1439 11.6 0.065 0.068 2.095 2.104 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.002 2.013 make_m2s 4572 13.5 0.033 0.035 1.798 1.958 grid_integrate_task_list 119 12.3 1.863 1.946 1.863 1.946 make_images 4572 14.5 0.270 0.301 1.709 1.867 jit_kernel_multiply 8 15.5 0.682 1.849 0.682 1.849 density_rs2pw 119 9.7 0.003 0.004 1.746 1.847 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.810 1.832 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.785 1.787 prepare_preconditioner 11 7.9 0.000 0.000 1.678 1.681 make_preconditioner 11 8.9 0.000 0.000 1.678 1.681 fft_wrap_pw1pw2_140 487 13.2 0.325 0.331 1.665 1.676 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.571 1.599 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.553 1.554 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.543 1.544 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.529 1.533 acc_transpose_blocks 9144 15.5 0.042 0.043 1.468 1.511 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.403 1.411 grid_collocate_task_list 119 9.7 1.295 1.379 1.295 1.379 fft3d_ps 1201 14.6 0.649 0.663 1.355 1.364 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.348 1.361 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.279 1.288 cp_fm_diag_elpa_base 50 14.0 1.252 1.268 1.278 1.286 ot_diis_step 108 11.5 0.012 0.013 1.269 1.269 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.245 apply_single 119 13.6 0.000 0.000 1.209 1.245 potential_pw2rs 119 12.3 0.010 0.011 1.238 1.240 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.226 1.227 wfi_extrapolate 11 7.9 0.001 0.001 1.078 1.078 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.741 0.976 make_images_data 4572 15.5 0.042 0.045 0.774 0.956 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.920 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.299 0.901 mp_alltoall_d11v 2130 13.8 0.746 0.869 0.746 0.869 transfer_rs2pw 487 10.6 0.004 0.004 0.762 0.851 cp_fm_cholesky_invert 11 10.9 0.845 0.848 0.845 0.848 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.819 0.825 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.757 0.760 acc_transpose_blocks_sync 27432 16.5 0.718 0.757 0.718 0.757 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.672 0.724 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.691 0.697 mp_allgather_i34 2286 14.5 0.237 0.664 0.237 0.664 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.412 0.659 parallel_gemm_fm 81 9.0 0.000 0.000 0.651 0.652 parallel_gemm_fm_cosma 81 10.0 0.651 0.652 0.651 0.652 transfer_pw2rs 487 13.2 0.003 0.004 0.644 0.646 make_basis_sm 11 9.8 0.001 0.001 0.622 0.622 mp_alltoall_z22v 1201 16.6 0.579 0.611 0.579 0.611 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.716000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.636364, yerr=2.962576 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 780.013568E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.051 44.577 44.586 qs_mol_dyn_low 1 2.0 0.003 0.006 44.277 44.287 qs_forces 11 3.9 0.003 0.004 44.099 44.100 qs_energies 11 4.9 0.001 0.001 42.074 42.078 scf_env_do_scf 11 5.9 0.001 0.001 35.713 35.713 scf_env_do_scf_inner_loop 108 6.5 0.028 0.034 27.728 27.731 velocity_verlet 10 3.0 0.002 0.002 24.755 24.775 dbcsr_multiply_generic 2286 12.5 0.105 0.107 19.856 20.086 qs_scf_new_mos 108 7.5 0.001 0.001 17.869 17.978 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.868 17.978 ot_scf_mini 108 9.5 0.002 0.002 16.688 16.800 multiply_cannon 2286 13.5 0.301 0.305 15.640 16.629 multiply_cannon_loop 2286 14.5 0.879 0.899 14.260 15.221 ot_mini 108 10.5 0.001 0.001 10.106 10.236 multiply_cannon_multrec 9144 15.5 3.407 4.818 9.130 9.334 qs_ot_get_derivative 108 11.5 0.001 0.001 7.996 8.107 init_scf_loop 11 6.9 0.000 0.000 7.955 7.961 rebuild_ks_matrix 119 8.3 0.000 0.001 7.377 7.527 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.377 7.527 dbcsr_mm_accdrv_process 12550 15.8 4.739 6.635 5.585 7.020 prepare_preconditioner 11 7.9 0.000 0.000 6.975 6.989 make_preconditioner 11 8.9 0.000 0.000 6.975 6.989 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.511 6.868 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.648 6.784 cp_fm_upper_to_full 72 14.2 3.226 4.634 3.226 4.634 init_scf_run 11 5.9 0.000 0.001 4.284 4.284 scf_env_initial_rho_setup 11 6.9 0.002 0.002 4.283 4.283 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.254 4.258 calculate_rho_elec 119 8.7 0.118 0.120 4.253 4.257 sum_up_and_integrate 119 10.3 0.001 0.001 3.911 3.918 integrate_v_rspace 119 11.3 0.003 0.004 3.901 3.908 qs_ot_get_p 119 10.4 0.001 0.001 3.591 3.730 mp_waitall_1 94719 16.7 2.516 3.678 2.516 3.678 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.893 3.305 pw_transfer 1439 11.6 0.068 0.069 3.071 3.076 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.972 2.978 dbcsr_complete_redistribute 329 12.2 0.282 0.287 2.030 2.861 calculate_dm_sparse 119 9.5 0.000 0.000 2.796 2.812 calculate_first_density_matrix 1 7.0 0.000 0.000 2.777 2.778 make_m2s 4572 13.5 0.037 0.037 2.524 2.689 make_images 4572 14.5 0.354 0.385 2.403 2.567 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.708 2.543 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.262 2.542 apply_single 119 13.6 0.000 0.000 2.262 2.541 fft_wrap_pw1pw2_140 487 13.2 0.650 0.654 2.515 2.522 mp_alltoall_i22 627 13.8 1.451 2.314 1.451 2.314 density_rs2pw 119 9.7 0.003 0.004 2.275 2.291 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.459 2.285 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.133 2.185 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.383 2.176 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.147 2.149 grid_integrate_task_list 119 12.3 2.073 2.113 2.073 2.113 ot_diis_step 108 11.5 0.014 0.015 2.078 2.078 fft3d_ps 1201 14.6 0.869 0.888 1.892 1.898 acc_transpose_blocks 9144 15.5 0.045 0.045 1.852 1.888 mp_sum_l 7287 12.8 1.138 1.876 1.138 1.876 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.833 1.834 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.788 1.795 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.784 1.785 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.778 1.780 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.559 1.590 grid_collocate_task_list 119 9.7 1.516 1.540 1.516 1.540 cp_fm_cholesky_invert 11 10.9 1.507 1.510 1.507 1.510 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.479 1.480 cp_fm_diag_elpa_base 50 14.0 1.331 1.385 1.477 1.478 hybrid_alltoall_any 4725 16.4 0.091 0.151 1.194 1.454 wfi_extrapolate 11 7.9 0.001 0.001 1.441 1.441 potential_pw2rs 119 12.3 0.014 0.014 1.418 1.419 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.348 1.372 make_images_data 4572 15.5 0.046 0.049 1.130 1.351 mp_alltoall_d11v 2130 13.8 1.229 1.251 1.229 1.251 jit_kernel_multiply 5 15.8 0.815 1.232 0.815 1.232 acc_transpose_blocks_sync 27432 16.5 1.131 1.164 1.131 1.164 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.106 1.126 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.995 1.035 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.941 0.954 qs_create_task_list 11 7.9 0.000 0.000 0.931 0.942 generate_qs_task_list 11 8.9 0.368 0.387 0.931 0.942 mp_alltoall_z22v 1201 16.6 0.885 0.911 0.885 0.911 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.586000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=729.272727, yerr=18.776634 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 502.452224E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.045 84.011 84.013 qs_mol_dyn_low 1 2.0 0.003 0.003 83.700 83.711 qs_forces 11 3.9 0.003 0.003 82.582 82.583 qs_energies 11 4.9 0.002 0.003 79.712 79.728 scf_env_do_scf 11 5.9 0.000 0.001 70.136 70.138 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.642 64.642 dbcsr_multiply_generic 2055 12.4 0.104 0.106 52.157 52.465 qs_scf_new_mos 99 7.5 0.000 0.001 47.618 47.751 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.617 47.751 ot_scf_mini 99 9.5 0.002 0.002 45.245 45.338 multiply_cannon 2055 13.4 0.182 0.186 43.600 44.474 velocity_verlet 10 3.0 0.001 0.002 44.205 44.220 multiply_cannon_loop 2055 14.4 1.794 1.842 42.490 43.394 ot_mini 99 10.5 0.001 0.001 26.767 26.883 qs_ot_get_derivative 99 11.5 0.001 0.001 19.949 20.045 multiply_cannon_multrec 49320 15.4 11.343 11.950 17.753 18.415 rebuild_ks_matrix 110 8.3 0.000 0.001 14.488 14.666 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.022 14.488 14.665 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.687 12.852 mp_waitall_1 220248 16.4 11.080 11.960 11.080 11.960 multiply_cannon_sync_h2d 49320 15.4 9.569 10.177 9.569 10.177 qs_ot_get_p 110 10.4 0.001 0.001 9.922 10.056 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.702 8.271 multiply_cannon_metrocomm3 49320 15.4 0.085 0.089 6.731 8.037 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.259 7.733 apply_single 110 13.6 0.000 0.001 7.258 7.733 init_scf_run 11 5.9 0.000 0.001 7.512 7.512 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.511 7.512 sum_up_and_integrate 110 10.3 0.002 0.003 6.995 7.007 integrate_v_rspace 110 11.3 0.003 0.003 6.970 6.987 dbcsr_mm_accdrv_process 87628 16.1 3.069 3.157 6.280 6.662 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.615 6.651 ot_diis_step 99 11.5 0.005 0.005 6.611 6.611 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.297 6.438 calculate_rho_elec 110 8.6 0.021 0.025 6.296 6.437 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.727 5.727 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.467 5.517 init_scf_loop 11 6.9 0.000 0.001 5.467 5.467 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.160 5.187 cp_fm_diag_elpa_base 48 14.0 5.147 5.174 5.158 5.185 mp_sum_l 6594 12.7 4.253 5.092 4.253 5.092 calculate_dm_sparse 110 9.5 0.001 0.001 4.090 4.183 wfi_extrapolate 11 7.9 0.001 0.001 4.023 4.023 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 4.009 4.014 make_m2s 4110 13.4 0.060 0.066 3.848 3.975 make_images 4110 14.4 0.177 0.189 3.753 3.883 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.663 3.734 multiply_cannon_metrocomm1 49320 15.4 0.067 0.069 2.515 3.620 density_rs2pw 110 9.6 0.004 0.004 3.322 3.475 grid_integrate_task_list 110 12.3 3.255 3.434 3.255 3.434 calculate_first_density_matrix 1 7.0 0.000 0.000 3.389 3.394 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.290 3.335 prepare_preconditioner 11 7.9 0.000 0.000 3.273 3.290 make_preconditioner 11 8.9 0.000 0.000 3.272 3.290 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.077 3.131 pw_transfer 1331 11.6 0.055 0.067 3.042 3.117 jit_kernel_multiply 13 15.9 2.925 3.078 2.925 3.078 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.954 3.030 acc_transpose_blocks 49320 15.4 0.213 0.220 2.812 2.890 potential_pw2rs 110 12.3 0.005 0.006 2.595 2.622 fft_wrap_pw1pw2_140 451 13.1 0.311 0.333 2.536 2.614 mp_alltoall_d11v 2046 13.8 2.045 2.468 2.045 2.468 fft3d_ps 1111 14.6 0.790 0.881 2.246 2.301 grid_collocate_task_list 110 9.6 2.154 2.293 2.154 2.293 mp_waitany 14300 13.8 1.829 2.138 1.829 2.138 transfer_rs2pw 451 10.6 0.005 0.006 1.894 2.094 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.003 2.030 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.931 1.949 make_images_data 4110 15.4 0.044 0.048 1.756 1.898 mp_sum_d 3891 11.9 1.369 1.887 1.369 1.887 cp_fm_cholesky_invert 11 10.9 1.822 1.825 1.822 1.825 hybrid_alltoall_any 4261 16.3 0.085 0.491 1.523 1.811 transfer_pw2rs 451 13.1 0.006 0.007 1.766 1.778 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.013000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.818182, yerr=2.854603 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 593.760256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1968714. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.065 68.571 68.572 qs_mol_dyn_low 1 2.0 0.003 0.003 68.034 68.046 qs_forces 11 3.9 0.003 0.003 67.906 67.907 qs_energies 11 4.9 0.006 0.008 64.602 64.605 scf_env_do_scf 11 5.9 0.000 0.001 55.884 55.887 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.513 48.514 dbcsr_multiply_generic 2055 12.4 0.114 0.119 38.037 38.196 velocity_verlet 10 3.0 0.001 0.002 35.632 35.634 qs_scf_new_mos 99 7.5 0.001 0.001 32.832 32.991 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.832 32.991 multiply_cannon 2055 13.4 0.224 0.244 31.555 32.696 ot_scf_mini 99 9.5 0.003 0.003 31.166 31.316 multiply_cannon_loop 2055 14.4 1.153 1.179 30.306 31.204 ot_mini 99 10.5 0.001 0.001 18.232 18.385 multiply_cannon_multrec 24660 15.4 7.022 8.447 14.324 15.579 rebuild_ks_matrix 110 8.3 0.000 0.001 13.411 13.523 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.411 13.522 qs_ot_get_derivative 99 11.5 0.001 0.002 12.486 12.633 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.797 11.890 mp_waitall_1 176588 16.5 7.361 10.104 7.361 10.104 multiply_cannon_metrocomm3 24660 15.4 0.075 0.077 5.056 7.709 dbcsr_mm_accdrv_process 52282 16.1 5.699 6.501 7.130 7.439 multiply_cannon_sync_h2d 24660 15.4 6.387 7.403 6.387 7.403 init_scf_loop 11 6.9 0.002 0.006 7.337 7.338 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.465 7.102 apply_single 110 13.6 0.000 0.001 6.465 7.102 qs_ot_get_p 110 10.4 0.001 0.001 6.300 6.460 init_scf_run 11 5.9 0.000 0.001 6.335 6.336 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.335 6.336 sum_up_and_integrate 110 10.3 0.001 0.002 6.271 6.282 integrate_v_rspace 110 11.3 0.002 0.003 6.244 6.255 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.800 5.809 calculate_rho_elec 110 8.6 0.039 0.047 5.799 5.808 ot_diis_step 99 11.5 0.010 0.010 5.701 5.701 prepare_preconditioner 11 7.9 0.000 0.000 5.356 5.379 make_preconditioner 11 8.9 0.000 0.000 5.356 5.378 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.685 5.368 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.955 5.111 make_m2s 4110 13.4 0.056 0.060 4.144 4.608 make_images 4110 14.4 0.410 0.470 4.033 4.491 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.435 4.456 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.977 3.977 pw_transfer 1331 11.6 0.066 0.075 3.480 3.626 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.373 3.522 wfi_extrapolate 11 7.9 0.001 0.001 3.475 3.475 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.425 3.437 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.434 3.435 cp_fm_diag_elpa_base 48 14.0 3.380 3.398 3.423 3.434 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.245 3.314 grid_integrate_task_list 110 12.3 3.145 3.311 3.145 3.311 density_rs2pw 110 9.6 0.004 0.004 3.048 3.271 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.113 3.151 calculate_dm_sparse 110 9.5 0.001 0.001 3.039 3.066 fft_wrap_pw1pw2_140 451 13.1 0.358 0.381 2.913 3.063 calculate_first_density_matrix 1 7.0 0.000 0.000 2.765 2.768 hybrid_alltoall_any 4261 16.3 0.105 0.451 1.984 2.747 make_images_data 4110 15.4 0.049 0.053 2.262 2.727 fft3d_ps 1111 14.6 1.114 1.362 2.464 2.623 cp_fm_cholesky_invert 11 10.9 2.495 2.502 2.495 2.502 grid_collocate_task_list 110 9.6 2.167 2.346 2.167 2.346 mp_sum_l 6594 12.7 1.711 2.326 1.711 2.326 potential_pw2rs 110 12.3 0.008 0.009 2.164 2.170 mp_alltoall_d11v 2046 13.8 1.710 2.111 1.710 2.111 jit_kernel_multiply 11 16.2 1.060 2.076 1.060 2.076 acc_transpose_blocks 24660 15.4 0.116 0.119 2.031 2.059 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.949 1.974 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.875 1.876 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.766 1.804 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.768 1.783 mp_irecv_dv 57340 16.2 0.641 1.688 0.641 1.688 transfer_rs2pw 451 10.6 0.006 0.007 1.377 1.619 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.606 1.615 mp_allgather_i34 2055 14.4 0.555 1.579 0.555 1.579 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.492 mp_waitany 10164 13.8 1.153 1.408 1.153 1.408 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.572000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.181818, yerr=6.833317 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 669.995008E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.049 61.267 61.267 qs_mol_dyn_low 1 2.0 0.004 0.007 60.944 60.974 qs_forces 11 3.9 0.003 0.004 60.847 60.848 qs_energies 11 4.9 0.004 0.021 57.415 57.426 scf_env_do_scf 11 5.9 0.001 0.002 48.700 48.701 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.998 39.998 velocity_verlet 10 3.0 0.003 0.016 32.099 32.102 dbcsr_multiply_generic 2055 12.4 0.108 0.113 29.810 30.087 qs_scf_new_mos 99 7.5 0.001 0.001 25.511 25.613 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.511 25.612 multiply_cannon 2055 13.4 0.215 0.225 23.503 24.688 ot_scf_mini 99 9.5 0.002 0.003 24.266 24.380 multiply_cannon_loop 2055 14.4 0.815 0.841 22.361 23.403 ot_mini 99 10.5 0.001 0.001 14.250 14.365 rebuild_ks_matrix 110 8.3 0.000 0.000 12.319 12.450 qs_ks_build_kohn_sham_matrix 110 9.3 0.046 0.285 12.318 12.450 multiply_cannon_multrec 16440 15.4 3.612 4.506 10.248 11.228 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.597 10.716 mp_waitall_1 139946 16.5 7.132 10.423 7.132 10.423 qs_ot_get_derivative 99 11.5 0.001 0.002 9.843 9.959 init_scf_loop 11 6.9 0.001 0.003 8.670 8.671 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.709 7.805 dbcsr_mm_accdrv_process 34862 16.1 5.690 6.468 6.481 6.950 prepare_preconditioner 11 7.9 0.000 0.000 6.611 6.628 make_preconditioner 11 8.9 0.000 0.000 6.611 6.628 make_full_inverse_cholesky 11 9.9 0.004 0.033 5.927 6.298 sum_up_and_integrate 110 10.3 0.002 0.004 6.222 6.238 integrate_v_rspace 110 11.3 0.003 0.003 6.195 6.212 init_scf_run 11 5.9 0.000 0.001 5.818 5.818 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.817 5.818 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.677 5.687 calculate_rho_elec 110 8.6 0.059 0.059 5.676 5.686 qs_ot_get_p 110 10.4 0.001 0.002 5.233 5.382 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.864 5.338 apply_single 110 13.6 0.000 0.000 4.864 5.338 make_m2s 4110 13.4 0.049 0.051 4.021 4.384 ot_diis_step 99 11.5 0.010 0.011 4.376 4.376 make_images 4110 14.4 0.403 0.528 3.905 4.268 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.613 4.209 multiply_cannon_sync_h2d 16440 15.4 3.264 3.758 3.264 3.758 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.630 3.634 pw_transfer 1331 11.6 0.065 0.071 3.569 3.586 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.461 3.482 grid_integrate_task_list 110 12.3 3.219 3.421 3.219 3.421 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.265 3.265 density_rs2pw 110 9.6 0.004 0.004 2.915 3.085 fft_wrap_pw1pw2_140 451 13.1 0.461 0.471 3.017 3.036 calculate_dm_sparse 110 9.5 0.001 0.001 2.913 2.941 wfi_extrapolate 11 7.9 0.001 0.001 2.937 2.937 calculate_first_density_matrix 1 7.0 0.001 0.004 2.790 2.792 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.744 2.754 cp_fm_diag_elpa_base 48 14.0 2.676 2.706 2.742 2.751 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.743 2.745 make_images_data 4110 15.4 0.046 0.051 2.245 2.705 hybrid_alltoall_any 4261 16.3 0.109 0.383 1.982 2.687 cp_fm_cholesky_invert 11 10.9 2.556 2.561 2.556 2.561 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.408 2.476 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.427 2.471 qs_energies_init_hamiltonians 11 5.9 0.087 0.340 2.434 2.435 fft3d_ps 1111 14.6 1.120 1.131 2.377 2.399 mp_sum_l 6594 12.7 1.678 2.391 1.678 2.391 grid_collocate_task_list 110 9.6 2.216 2.389 2.216 2.389 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.889 2.383 mp_irecv_dv 48980 15.7 0.814 2.247 0.814 2.247 potential_pw2rs 110 12.3 0.011 0.011 2.061 2.066 mp_alltoall_d11v 2046 13.8 1.704 2.000 1.704 2.000 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.914 1.928 acc_transpose_blocks 16440 15.4 0.078 0.081 1.821 1.907 dbcsr_complete_redistribute 325 12.2 0.319 0.353 1.383 1.871 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.852 1.865 cp_fm_upper_to_full 70 14.2 1.450 1.842 1.450 1.842 mp_waitany 17072 13.8 1.371 1.628 1.371 1.628 qs_env_update_s_mstruct 11 6.9 0.001 0.004 1.138 1.591 cp_fm_cholesky_decompose 22 10.9 1.515 1.535 1.515 1.535 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.358 1.462 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.960 1.449 transfer_rs2pw 451 10.6 0.005 0.006 1.241 1.428 mp_allgather_i34 2055 14.4 0.450 1.395 0.450 1.395 transfer_pw2rs 451 13.1 0.005 0.005 1.349 1.387 mp_sum_d 3889 11.9 0.932 1.284 0.932 1.284 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.267 1.275 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.267000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.727273, yerr=9.086362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 736.305152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 66.565 66.566 qs_mol_dyn_low 1 2.0 0.003 0.004 66.171 66.186 qs_forces 11 3.9 0.003 0.005 66.100 66.101 qs_energies 11 4.9 0.003 0.019 62.737 62.741 scf_env_do_scf 11 5.9 0.000 0.001 53.644 53.647 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.155 42.156 velocity_verlet 10 3.0 0.001 0.002 36.741 36.743 dbcsr_multiply_generic 2055 12.4 0.172 0.356 31.846 32.128 qs_scf_new_mos 99 7.5 0.001 0.001 27.686 27.797 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.686 27.797 ot_scf_mini 99 9.5 0.003 0.003 25.999 26.090 multiply_cannon 2055 13.4 0.240 0.259 24.445 25.519 multiply_cannon_loop 2055 14.4 1.386 1.457 23.127 23.877 ot_mini 99 10.5 0.001 0.001 15.305 15.410 multiply_cannon_multrec 24660 15.4 4.114 6.860 13.726 14.871 rebuild_ks_matrix 110 8.3 0.000 0.000 11.833 11.926 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 11.833 11.926 init_scf_loop 11 6.9 0.000 0.001 11.451 11.452 qs_ot_get_derivative 99 11.5 0.001 0.002 11.125 11.214 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.453 10.536 dbcsr_mm_accdrv_process 52304 16.0 8.279 9.744 9.456 10.457 prepare_preconditioner 11 7.9 0.000 0.000 9.700 9.715 make_preconditioner 11 8.9 0.000 0.000 9.700 9.715 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.944 9.407 mp_waitall_1 121746 16.5 4.362 6.418 4.362 6.418 init_scf_run 11 5.9 0.000 0.001 6.347 6.348 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.347 6.347 sum_up_and_integrate 110 10.3 0.002 0.002 6.158 6.172 integrate_v_rspace 110 11.3 0.003 0.003 6.132 6.145 make_m2s 4110 13.4 0.059 0.061 5.716 6.002 make_images 4110 14.4 0.579 0.703 5.577 5.858 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.795 5.809 calculate_rho_elec 110 8.6 0.078 0.081 5.794 5.808 qs_ot_get_p 110 10.4 0.001 0.002 5.630 5.755 cp_fm_upper_to_full 70 14.2 3.358 4.860 3.358 4.860 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.061 4.151 apply_single 110 13.6 0.000 0.000 4.061 4.151 ot_diis_step 99 11.5 0.011 0.011 4.141 4.141 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.902 3.944 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.826 3.844 pw_transfer 1331 11.6 0.065 0.073 3.710 3.745 dbcsr_complete_redistribute 325 12.2 0.415 0.451 2.611 3.741 multiply_cannon_metrocomm3 24660 15.4 0.038 0.038 1.651 3.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.603 3.641 grid_integrate_task_list 110 12.3 3.290 3.455 3.290 3.455 calculate_dm_sparse 110 9.5 0.001 0.001 3.396 3.433 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.308 3.358 calculate_first_density_matrix 1 7.0 0.000 0.000 3.316 3.319 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.262 3.262 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.241 3.244 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.088 3.204 fft_wrap_pw1pw2_140 451 13.1 0.531 0.545 3.119 3.159 density_rs2pw 110 9.6 0.004 0.004 2.917 3.060 wfi_extrapolate 11 7.9 0.001 0.001 2.937 2.937 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.902 2.934 make_images_data 4110 15.4 0.049 0.053 2.609 2.892 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.747 2.844 mp_alltoall_i22 605 13.7 1.638 2.808 1.638 2.808 hybrid_alltoall_any 4261 16.3 0.123 0.466 2.288 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.743 2.753 cp_fm_diag_elpa_base 48 14.0 2.598 2.658 2.741 2.751 acc_transpose_blocks 24660 15.4 0.112 0.114 2.442 2.634 cp_fm_cholesky_invert 11 10.9 2.567 2.574 2.567 2.574 multiply_cannon_sync_h2d 24660 15.4 2.392 2.561 2.392 2.561 fft3d_ps 1111 14.6 1.152 1.194 2.428 2.443 grid_collocate_task_list 110 9.6 2.269 2.412 2.269 2.412 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.240 2.241 potential_pw2rs 110 12.3 0.012 0.013 1.992 1.997 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.949 1.969 mp_alltoall_d11v 2046 13.8 1.673 1.830 1.673 1.830 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.781 1.819 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.706 cp_fm_cholesky_decompose 22 10.9 1.609 1.651 1.609 1.651 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.619 1.629 jit_kernel_multiply 7 15.9 0.826 1.547 0.826 1.547 mp_sum_l 6594 12.7 0.939 1.520 0.939 1.520 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.848 1.499 acc_transpose_blocks_sync 73980 16.4 1.352 1.451 1.352 1.451 mp_allgather_i34 2055 14.4 0.403 1.430 0.403 1.430 mp_irecv_dv 62702 16.1 0.746 1.419 0.746 1.419 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.566000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.090909, yerr=10.246547 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 866.811904E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.056 56.230 56.233 qs_mol_dyn_low 1 2.0 0.003 0.003 55.805 55.823 qs_forces 11 3.9 0.003 0.003 55.318 55.319 qs_energies 11 4.9 0.001 0.001 51.665 51.670 scf_env_do_scf 11 5.9 0.000 0.001 42.928 42.929 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.275 35.276 velocity_verlet 10 3.0 0.428 0.429 31.444 31.447 dbcsr_multiply_generic 2055 12.4 0.106 0.108 23.272 23.378 qs_scf_new_mos 99 7.5 0.001 0.001 20.635 20.689 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.634 20.688 ot_scf_mini 99 9.5 0.002 0.002 19.378 19.409 multiply_cannon 2055 13.4 0.240 0.246 17.723 19.099 multiply_cannon_loop 2055 14.4 0.604 0.619 16.461 16.785 rebuild_ks_matrix 110 8.3 0.000 0.000 11.672 11.700 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.672 11.699 ot_mini 99 10.5 0.001 0.001 10.706 10.731 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.388 10.412 multiply_cannon_multrec 8220 15.4 3.214 4.507 7.622 8.553 init_scf_loop 11 6.9 0.000 0.000 7.608 7.610 mp_waitall_1 103326 16.6 5.852 7.446 5.852 7.446 qs_ot_get_derivative 99 11.5 0.001 0.001 7.028 7.059 sum_up_and_integrate 110 10.3 0.001 0.002 6.229 6.243 integrate_v_rspace 110 11.3 0.003 0.003 6.202 6.217 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.037 6.052 calculate_rho_elec 110 8.6 0.113 0.113 6.036 6.052 prepare_preconditioner 11 7.9 0.000 0.000 5.962 5.968 make_preconditioner 11 8.9 0.000 0.000 5.962 5.968 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.539 5.614 init_scf_run 11 5.9 0.000 0.001 5.602 5.602 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.602 5.602 dbcsr_mm_accdrv_process 17442 15.9 3.155 3.979 4.270 5.188 qs_ot_get_p 110 10.4 0.001 0.001 4.729 4.745 make_m2s 4110 13.4 0.037 0.039 4.199 4.487 make_images 4110 14.4 0.650 0.710 4.071 4.356 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.020 4.280 pw_transfer 1331 11.6 0.066 0.071 4.082 4.090 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.974 3.986 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.719 3.771 apply_single 110 13.6 0.000 0.000 3.719 3.771 ot_diis_step 99 11.5 0.012 0.012 3.656 3.656 grid_integrate_task_list 110 12.3 3.379 3.539 3.379 3.539 fft_wrap_pw1pw2_140 451 13.1 0.720 0.733 3.451 3.466 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.382 3.387 density_rs2pw 110 9.6 0.004 0.004 3.021 3.138 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.041 3.041 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.980 2.981 cp_fm_cholesky_invert 11 10.9 2.834 2.837 2.834 2.837 calculate_first_density_matrix 1 7.0 0.000 0.000 2.812 2.813 hybrid_alltoall_any 4261 16.3 0.202 0.877 2.263 2.782 wfi_extrapolate 11 7.9 0.001 0.001 2.689 2.689 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.670 2.671 make_images_data 4110 15.4 0.040 0.046 2.251 2.638 fft3d_ps 1111 14.6 1.292 1.300 2.515 2.531 grid_collocate_task_list 110 9.6 2.363 2.515 2.363 2.515 calculate_dm_sparse 110 9.5 0.001 0.001 2.484 2.515 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.477 2.485 cp_fm_diag_elpa_base 48 14.0 2.420 2.442 2.475 2.483 multiply_cannon_sync_h2d 8220 15.4 2.372 2.477 2.372 2.477 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.200 2.221 potential_pw2rs 110 12.3 0.015 0.015 2.029 2.034 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.991 2.023 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 2.007 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.909 1.928 dbcsr_complete_redistribute 325 12.2 0.810 0.987 1.829 1.908 mp_alltoall_d11v 2046 13.8 1.698 1.857 1.698 1.857 cp_fm_cholesky_decompose 22 10.9 1.704 1.721 1.704 1.721 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.612 1.616 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.498 1.610 mp_allgather_i34 2055 14.4 0.429 1.490 0.429 1.490 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.431 1.441 acc_transpose_blocks 8220 15.4 0.041 0.042 1.401 1.433 qs_create_task_list 11 7.9 0.000 0.001 1.207 1.305 generate_qs_task_list 11 8.9 0.375 0.443 1.206 1.305 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.199 1.279 transfer_rs2pw 451 10.6 0.005 0.005 1.110 1.245 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.169 1.218 mp_waitany 9240 13.8 1.059 1.204 1.059 1.204 jit_kernel_multiply 7 15.4 0.796 1.171 0.796 1.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.233000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=815.272727, yerr=11.552968 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 1.339593E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.036 90.016 90.017 qs_mol_dyn_low 1 2.0 0.003 0.003 89.607 89.616 qs_forces 11 3.9 0.003 0.003 89.535 89.536 qs_energies 11 4.9 0.001 0.001 85.388 85.389 scf_env_do_scf 11 5.9 0.000 0.001 75.085 75.085 velocity_verlet 10 3.0 0.002 0.002 55.828 55.835 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 46.783 46.784 dbcsr_multiply_generic 2055 12.4 0.121 0.126 31.671 31.766 qs_scf_new_mos 99 7.5 0.001 0.001 28.904 28.958 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.903 28.957 init_scf_loop 11 6.9 0.000 0.000 28.232 28.233 ot_scf_mini 99 9.5 0.002 0.002 27.110 27.149 prepare_preconditioner 11 7.9 0.000 0.000 26.225 26.232 make_preconditioner 11 8.9 0.000 0.000 26.225 26.232 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.265 25.714 multiply_cannon 2055 13.4 0.334 0.363 24.484 25.090 multiply_cannon_loop 2055 14.4 0.828 0.853 22.736 23.286 cp_fm_upper_to_full 70 14.2 12.849 18.551 12.849 18.551 ot_mini 99 10.5 0.001 0.001 16.363 16.401 rebuild_ks_matrix 110 8.3 0.001 0.001 13.915 13.960 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.914 13.959 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.625 12.664 multiply_cannon_multrec 8220 15.4 6.050 6.188 11.813 12.044 qs_ot_get_derivative 99 11.5 0.001 0.001 11.759 11.800 dbcsr_complete_redistribute 325 12.2 1.006 1.042 7.475 10.887 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.493 9.915 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.944 9.335 mp_alltoall_i22 605 13.7 5.577 9.026 5.577 9.026 mp_waitall_1 84994 16.7 7.364 8.195 7.364 8.195 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.450 7.483 calculate_rho_elec 110 8.6 0.223 0.223 7.449 7.483 sum_up_and_integrate 110 10.3 0.002 0.002 6.889 6.904 integrate_v_rspace 110 11.3 0.004 0.004 6.862 6.876 pw_transfer 1331 11.6 0.075 0.075 5.798 5.808 dbcsr_mm_accdrv_process 11614 15.7 3.957 4.155 5.615 5.768 init_scf_run 11 5.9 0.000 0.001 5.723 5.724 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.723 5.723 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.681 5.692 make_m2s 4110 13.4 0.042 0.043 5.164 5.629 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.051 5.562 apply_single 110 13.6 0.000 0.000 5.051 5.562 qs_ot_get_p 110 10.4 0.001 0.001 5.460 5.507 make_images 4110 14.4 0.888 0.943 4.977 5.441 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.885 5.174 fft_wrap_pw1pw2_140 451 13.1 1.367 1.373 5.003 5.010 cp_fm_cholesky_invert 11 10.9 5.002 5.006 5.002 5.006 ot_diis_step 99 11.5 0.015 0.015 4.584 4.584 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.979 3.980 density_rs2pw 110 9.6 0.004 0.004 3.908 3.929 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.912 3.919 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.026 3.793 grid_integrate_task_list 110 12.3 3.680 3.743 3.680 3.743 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.396 3.396 fft3d_ps 1111 14.6 1.890 1.903 3.386 3.396 hybrid_alltoall_any 4261 16.3 0.265 0.569 2.767 3.376 wfi_extrapolate 11 7.9 0.001 0.001 3.318 3.318 make_images_data 4110 15.4 0.045 0.048 2.664 3.258 calculate_dm_sparse 110 9.5 0.001 0.001 3.160 3.185 multiply_cannon_sync_h2d 8220 15.4 3.120 3.149 3.120 3.149 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.867 2.870 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.822 2.822 cp_fm_diag_elpa_base 48 14.0 2.278 2.479 2.820 2.821 grid_collocate_task_list 110 9.6 2.670 2.696 2.670 2.696 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.630 2.652 qs_env_update_s_mstruct 11 6.9 0.306 0.309 2.495 2.542 potential_pw2rs 110 12.3 0.021 0.021 2.427 2.430 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.377 2.394 calculate_first_density_matrix 1 7.0 0.000 0.000 2.287 2.288 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.113 2.202 mp_alltoall_d11v 2046 13.8 1.995 2.043 1.995 2.043 cp_fm_cholesky_decompose 22 10.9 1.916 1.936 1.916 1.936 qs_create_task_list 11 7.9 0.000 0.000 1.878 1.921 generate_qs_task_list 11 8.9 0.734 0.787 1.878 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.887 1.892 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.017000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1227.909091, yerr=34.618583 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.283136E+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 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2101504. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.108 209.412 209.414 qs_mol_dyn_low 1 2.0 0.006 0.021 208.353 208.395 qs_forces 11 3.9 0.005 0.007 208.015 208.017 qs_energies 11 4.9 0.005 0.028 202.357 202.373 scf_env_do_scf 11 5.9 0.001 0.002 185.003 185.007 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.756 164.758 dbcsr_multiply_generic 2507 12.6 0.174 0.181 127.168 128.025 qs_scf_new_mos 117 7.6 0.001 0.001 125.321 125.645 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.320 125.644 velocity_verlet 10 3.0 0.026 0.199 123.540 123.542 ot_scf_mini 117 9.6 0.003 0.004 118.653 118.918 multiply_cannon 2507 13.6 0.237 0.246 103.140 105.185 multiply_cannon_loop 2507 14.6 2.399 2.446 101.000 103.178 ot_mini 117 10.6 0.001 0.003 67.126 67.424 multiply_cannon_multrec 60168 15.6 31.995 33.907 42.724 44.722 qs_ot_get_derivative 117 11.6 0.002 0.020 42.013 42.278 rebuild_ks_matrix 128 8.3 0.001 0.001 33.648 33.963 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.030 33.647 33.963 mp_waitall_1 267128 16.5 28.847 31.436 28.847 31.436 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.160 30.455 qs_ot_get_p 128 10.4 0.001 0.002 29.373 29.678 multiply_cannon_sync_h2d 60168 15.6 26.446 28.789 26.446 28.789 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.561 25.754 apply_single 128 13.6 0.001 0.001 24.561 25.754 ot_diis_step 117 11.6 0.008 0.011 24.846 24.847 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.741 22.824 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.978 20.195 init_scf_loop 11 6.9 0.001 0.005 20.175 20.176 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.031 20.032 multiply_cannon_metrocomm3 60168 15.6 0.124 0.129 16.362 18.709 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.054 17.087 cp_fm_diag_elpa_base 83 14.4 16.988 17.019 17.050 17.083 prepare_preconditioner 11 7.9 0.000 0.001 15.539 15.578 make_preconditioner 11 8.9 0.000 0.001 15.539 15.578 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.788 14.954 make_m2s 5014 13.6 0.104 0.113 13.729 14.035 sum_up_and_integrate 128 10.3 0.002 0.006 13.973 13.998 integrate_v_rspace 128 11.3 0.004 0.004 13.915 13.943 make_images 5014 14.6 0.400 0.420 13.549 13.864 qs_rho_update_rho_low 128 7.7 0.001 0.002 13.139 13.287 calculate_rho_elec 128 8.7 0.045 0.064 13.138 13.287 init_scf_run 11 5.9 0.000 0.001 13.124 13.125 scf_env_initial_rho_setup 11 6.9 0.016 0.019 13.124 13.125 dbcsr_mm_accdrv_process 124484 16.2 4.728 4.903 10.291 10.887 mp_sum_l 7950 12.9 9.087 10.416 9.087 10.416 wfi_extrapolate 11 7.9 0.003 0.015 9.073 9.073 calculate_dm_sparse 128 9.5 0.001 0.001 8.937 9.043 cp_fm_cholesky_invert 11 10.9 8.808 8.815 8.808 8.815 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.036 8.194 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.003 8.092 pw_transfer 1547 11.6 0.074 0.089 7.592 7.784 make_images_data 5014 15.6 0.068 0.073 6.706 7.667 multiply_cannon_metrocomm1 60168 15.6 0.097 0.101 6.104 7.594 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.391 7.580 density_rs2pw 128 9.7 0.006 0.007 6.725 7.525 grid_integrate_task_list 128 12.3 7.054 7.505 7.054 7.505 hybrid_alltoall_any 5200 16.5 0.297 2.277 5.873 7.190 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 6.991 7.003 fft_wrap_pw1pw2_140 523 13.2 0.862 0.901 6.508 6.687 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.082 6.207 mp_alltoall_d11v 2415 14.1 4.322 5.827 4.322 5.827 fft3d_ps 1291 14.7 2.190 2.839 5.388 5.716 grid_collocate_task_list 128 9.7 4.834 5.285 4.834 5.285 cp_fm_cholesky_decompose 22 10.9 4.589 4.606 4.589 4.606 potential_pw2rs 128 12.3 0.009 0.010 4.491 4.509 mp_sum_d 4467 12.1 3.536 4.292 3.536 4.292 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.414000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.000000, yerr=6.281285 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 848.945152E+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 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 6675357. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 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 0.022 0.029 189.594 189.595 qs_mol_dyn_low 1 2.0 0.003 0.003 189.175 189.190 qs_forces 11 3.9 0.004 0.005 189.089 189.090 qs_energies 11 4.9 0.002 0.002 182.382 182.392 scf_env_do_scf 11 5.9 0.001 0.001 165.859 165.869 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.380 133.382 velocity_verlet 10 3.0 0.002 0.002 119.365 119.367 dbcsr_multiply_generic 2527 12.6 0.187 0.193 98.155 99.345 qs_scf_new_mos 118 7.6 0.001 0.001 94.725 95.342 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.724 95.341 ot_scf_mini 118 9.6 0.004 0.004 89.865 90.478 multiply_cannon 2527 13.6 0.508 0.566 77.936 82.849 multiply_cannon_loop 2527 14.6 1.573 1.649 74.542 77.084 ot_mini 118 10.6 0.001 0.001 50.808 51.441 mp_waitall_1 216438 16.6 24.306 39.470 24.306 39.470 multiply_cannon_multrec 30324 15.6 21.070 24.867 31.797 35.845 rebuild_ks_matrix 129 8.3 0.001 0.001 32.299 32.924 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.298 32.923 init_scf_loop 11 6.9 0.000 0.001 32.393 32.394 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.083 29.650 multiply_cannon_metrocomm3 30324 15.6 0.101 0.109 15.961 29.351 qs_ot_get_derivative 118 11.6 0.001 0.002 28.453 29.075 prepare_preconditioner 11 7.9 0.000 0.000 28.127 28.190 make_preconditioner 11 8.9 0.000 0.000 28.127 28.190 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.807 27.309 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.445 23.599 apply_single 129 13.6 0.001 0.001 22.445 23.599 ot_diis_step 118 11.6 0.014 0.015 22.181 22.183 qs_ot_get_p 129 10.4 0.001 0.001 20.954 21.626 multiply_cannon_sync_h2d 30324 15.6 18.063 20.098 18.063 20.098 cp_fm_cholesky_invert 11 10.9 16.373 16.385 16.373 16.385 qs_ot_p2m_diag 83 11.4 0.188 0.217 16.043 16.077 make_m2s 5054 13.6 0.088 0.095 14.217 15.877 make_images 5054 14.6 1.188 1.388 14.001 15.651 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.838 14.839 sum_up_and_integrate 129 10.3 0.002 0.004 13.941 13.973 integrate_v_rspace 129 11.3 0.003 0.004 13.880 13.916 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.391 13.424 calculate_rho_elec 129 8.7 0.089 0.106 13.390 13.423 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.680 11.714 cp_fm_diag_elpa_base 83 14.4 11.430 11.523 11.674 11.704 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.140 11.548 init_scf_run 11 5.9 0.000 0.001 11.430 11.432 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.430 11.432 multiply_cannon_metrocomm4 27797 15.6 0.099 0.114 3.906 11.097 dbcsr_mm_accdrv_process 62734 16.2 5.661 6.405 10.172 10.844 mp_irecv_dv 70031 16.3 3.704 10.689 3.704 10.689 make_images_data 5054 15.6 0.068 0.077 8.377 10.370 hybrid_alltoall_any 5240 16.5 0.353 1.551 7.164 9.597 pw_transfer 1559 11.6 0.086 0.098 8.566 8.618 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.340 8.393 wfi_extrapolate 11 7.9 0.001 0.001 8.291 8.291 grid_integrate_task_list 129 12.3 7.196 7.572 7.196 7.572 fft_wrap_pw1pw2_140 527 13.2 0.943 0.968 7.403 7.465 density_rs2pw 129 9.7 0.006 0.006 7.052 7.446 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.553 7.370 cp_fm_cholesky_decompose 22 10.9 6.831 6.908 6.831 6.908 calculate_dm_sparse 129 9.5 0.001 0.001 6.548 6.674 mp_sum_l 8010 12.9 4.187 6.211 4.187 6.211 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.038 6.048 fft3d_ps 1301 14.7 2.848 3.027 5.872 5.921 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.444 5.513 grid_collocate_task_list 129 9.7 5.045 5.410 5.045 5.410 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.174 5.320 mp_allgather_i34 2527 14.6 1.880 5.020 1.880 5.020 mp_alltoall_d11v 2423 14.1 4.134 4.828 4.134 4.828 potential_pw2rs 129 12.3 0.015 0.017 4.426 4.436 dbcsr_complete_redistribute 395 12.7 0.758 0.861 3.129 3.961 mp_sum_d 4501 12.1 2.655 3.902 2.655 3.902 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.595000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=808.727273, yerr=2.699862 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 956.948480E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58192. MP_Allreduce 11085 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.088 176.465 176.470 qs_mol_dyn_low 1 2.0 0.003 0.006 175.861 175.916 qs_forces 11 3.9 0.011 0.063 175.745 175.753 qs_energies 11 4.9 0.039 0.306 168.904 169.186 scf_env_do_scf 11 5.9 0.003 0.021 151.811 151.812 scf_env_do_scf_inner_loop 116 6.6 0.004 0.011 116.736 116.739 velocity_verlet 10 3.0 0.001 0.003 110.645 110.648 dbcsr_multiply_generic 2485 12.5 0.182 0.186 83.780 85.063 qs_scf_new_mos 116 7.6 0.001 0.001 80.103 80.471 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.102 80.470 ot_scf_mini 116 9.6 0.003 0.004 75.906 76.326 multiply_cannon 2485 13.5 0.508 0.528 64.376 69.565 multiply_cannon_loop 2485 14.5 1.121 1.184 61.298 64.037 ot_mini 116 10.6 0.014 0.104 43.378 43.783 init_scf_loop 11 6.9 0.001 0.003 34.978 34.979 mp_waitall_1 169034 16.6 24.707 34.531 24.707 34.531 prepare_preconditioner 11 7.9 0.000 0.000 30.776 30.820 make_preconditioner 11 8.9 0.000 0.000 30.776 30.820 rebuild_ks_matrix 127 8.3 0.001 0.001 29.928 30.377 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.035 29.927 30.376 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.280 29.820 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.943 27.350 multiply_cannon_multrec 19880 15.5 12.898 16.117 23.637 26.988 multiply_cannon_metrocomm3 19880 15.5 0.062 0.065 15.798 25.175 qs_ot_get_derivative 116 11.6 0.002 0.002 23.829 24.237 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.564 20.716 apply_single 127 13.6 0.001 0.001 19.564 20.716 ot_diis_step 116 11.6 0.025 0.076 19.427 19.440 qs_ot_get_p 127 10.4 0.001 0.002 18.195 18.739 make_m2s 4970 13.5 0.077 0.083 14.119 15.541 make_images 4970 14.5 1.151 1.242 13.887 15.304 multiply_cannon_sync_h2d 19880 15.5 13.720 15.256 13.720 15.256 cp_fm_cholesky_invert 11 10.9 14.087 14.095 14.087 14.095 qs_ot_p2m_diag 82 11.4 0.262 0.269 13.774 13.781 sum_up_and_integrate 127 10.3 0.002 0.003 13.745 13.771 integrate_v_rspace 127 11.3 0.003 0.004 13.686 13.714 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.363 13.400 calculate_rho_elec 127 8.7 0.129 0.143 13.362 13.400 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.743 12.744 init_scf_run 11 5.9 0.000 0.001 11.571 11.571 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.571 11.571 dbcsr_mm_accdrv_process 41158 16.2 6.661 7.729 10.195 10.704 make_images_data 4970 15.5 0.064 0.074 8.341 10.216 hybrid_alltoall_any 5155 16.4 0.445 2.018 7.312 9.749 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.650 9.670 cp_fm_diag_elpa_base 82 14.4 9.236 9.397 9.647 9.667 multiply_cannon_metrocomm4 17395 15.5 0.064 0.073 3.444 9.284 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.952 9.262 mp_irecv_dv 49801 16.2 3.316 9.018 3.316 9.018 pw_transfer 1535 11.6 0.084 0.101 8.651 8.755 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.430 8.537 grid_integrate_task_list 127 12.3 7.292 7.738 7.292 7.738 cp_fm_upper_to_full 104 14.8 6.006 7.660 6.006 7.660 fft_wrap_pw1pw2_140 519 13.2 1.062 1.101 7.512 7.631 wfi_extrapolate 11 7.9 0.001 0.001 7.411 7.411 density_rs2pw 127 9.7 0.006 0.006 6.778 7.280 cp_fm_cholesky_decompose 22 10.9 7.148 7.188 7.148 7.188 calculate_dm_sparse 127 9.5 0.001 0.001 6.826 6.946 dbcsr_complete_redistribute 393 12.7 1.161 1.190 4.647 6.483 fft3d_ps 1281 14.7 2.801 3.034 5.752 5.858 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.116 5.736 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.543 5.550 grid_collocate_task_list 127 9.7 5.111 5.432 5.111 5.432 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.515 5.353 mp_sum_l 7884 12.9 3.554 5.328 3.554 5.328 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.678 4.797 mp_alltoall_d11v 2401 14.1 4.206 4.709 4.206 4.709 mp_allgather_i34 2485 14.5 1.575 4.446 1.575 4.446 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.476 4.300 potential_pw2rs 127 12.3 0.020 0.021 4.238 4.245 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.165 4.166 mp_alltoall_i22 712 14.1 2.078 4.036 2.078 4.036 calculate_first_density_matrix 1 7.0 0.000 0.003 3.975 3.976 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.879 3.901 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.470000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=908.545455, yerr=14.086510 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 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 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 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 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.157509E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4045 57598. MP_Allreduce 11189 1079. MP_Sync 88 MP_Alltoall 1724 12509627. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.054 191.021 191.022 qs_mol_dyn_low 1 2.0 0.003 0.004 190.622 190.643 qs_forces 11 3.9 0.004 0.004 190.486 190.496 qs_energies 11 4.9 0.002 0.005 183.379 183.386 scf_env_do_scf 11 5.9 0.001 0.002 165.108 165.121 velocity_verlet 10 3.0 0.002 0.002 125.177 125.182 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.982 118.983 dbcsr_multiply_generic 2529 12.6 0.193 0.201 83.354 84.006 qs_scf_new_mos 118 7.6 0.001 0.001 82.348 82.665 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.347 82.664 ot_scf_mini 118 9.6 0.003 0.004 77.724 78.054 multiply_cannon 2529 13.6 0.563 0.599 58.586 61.348 multiply_cannon_loop 2529 14.6 1.830 1.945 54.754 56.290 init_scf_loop 11 6.9 0.001 0.003 46.007 46.008 ot_mini 118 10.6 0.001 0.001 44.745 45.068 prepare_preconditioner 11 7.9 0.000 0.000 41.919 41.948 make_preconditioner 11 8.9 0.000 0.001 41.919 41.948 make_full_inverse_cholesky 11 9.9 0.011 0.021 35.531 40.640 multiply_cannon_multrec 30348 15.6 13.902 18.934 28.956 33.690 rebuild_ks_matrix 129 8.3 0.001 0.001 29.553 29.775 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.023 29.552 29.775 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.673 26.866 mp_waitall_1 149172 16.7 16.952 25.347 16.952 25.347 qs_ot_get_derivative 118 11.6 0.002 0.008 24.946 25.279 make_m2s 5058 13.6 0.093 0.096 20.308 21.320 make_images 5058 14.6 1.981 2.267 20.001 21.015 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.218 19.726 apply_single 129 13.6 0.001 0.001 19.217 19.726 ot_diis_step 118 11.6 0.018 0.019 19.667 19.669 qs_ot_get_p 129 10.4 0.001 0.002 19.025 19.330 cp_fm_upper_to_full 106 14.8 11.648 17.163 11.648 17.163 cp_fm_cholesky_invert 11 10.9 15.733 15.741 15.733 15.741 multiply_cannon_metrocomm3 30348 15.6 0.050 0.052 6.209 15.171 dbcsr_mm_accdrv_process 62780 16.2 9.445 11.212 14.622 15.154 qs_ot_p2m_diag 84 11.4 0.347 0.394 14.836 14.887 sum_up_and_integrate 129 10.3 0.002 0.004 14.094 14.123 integrate_v_rspace 129 11.3 0.003 0.004 14.033 14.065 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.871 13.907 calculate_rho_elec 129 8.7 0.173 0.189 13.871 13.906 cp_dbcsr_syevd 84 12.4 0.006 0.007 13.422 13.425 dbcsr_complete_redistribute 397 12.7 1.514 1.631 9.141 12.955 make_images_data 5058 15.6 0.066 0.072 10.891 12.606 init_scf_run 11 5.9 0.000 0.001 11.645 11.646 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.644 11.646 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.791 11.596 hybrid_alltoall_any 5245 16.5 0.537 2.237 9.756 11.363 multiply_cannon_sync_h2d 30348 15.6 10.634 11.349 10.634 11.349 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.190 10.210 cp_fm_diag_elpa_base 84 14.4 9.205 9.533 10.182 10.202 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.931 10.165 transfer_fm_to_dbcsr 11 9.9 0.002 0.006 6.365 10.109 mp_alltoall_i22 720 14.1 5.721 9.680 5.721 9.680 pw_transfer 1559 11.6 0.086 0.104 9.255 9.320 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.028 9.098 fft_wrap_pw1pw2_140 527 13.2 1.263 1.305 8.053 8.142 grid_integrate_task_list 129 12.3 7.587 7.943 7.587 7.943 wfi_extrapolate 11 7.9 0.001 0.001 7.649 7.649 cp_fm_cholesky_decompose 22 10.9 7.442 7.529 7.442 7.529 calculate_dm_sparse 129 9.5 0.001 0.001 7.107 7.212 multiply_cannon_metrocomm4 25290 15.6 0.080 0.089 2.742 7.144 density_rs2pw 129 9.7 0.006 0.006 6.845 7.113 mp_irecv_dv 76751 16.2 2.591 6.869 2.591 6.869 fft3d_ps 1301 14.7 3.021 3.074 6.042 6.091 grid_collocate_task_list 129 9.7 5.326 5.660 5.326 5.660 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.549 5.603 mp_alltoall_d11v 2429 14.1 4.909 5.388 4.909 5.388 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.810 4.811 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.491 4.598 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.434 4.517 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.259 4.322 potential_pw2rs 129 12.3 0.024 0.024 4.282 4.293 jit_kernel_multiply 12 15.8 2.359 4.210 2.359 4.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.022000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1082.181818, yerr=19.092208 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.542054E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.043 167.962 167.965 qs_mol_dyn_low 1 2.0 0.003 0.003 167.471 167.504 qs_forces 11 3.9 0.004 0.004 167.364 167.367 qs_energies 11 4.9 0.001 0.002 159.992 160.001 scf_env_do_scf 11 5.9 0.001 0.001 142.205 142.220 velocity_verlet 10 3.0 0.012 0.012 109.433 109.437 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 107.218 107.220 dbcsr_multiply_generic 2485 12.5 0.181 0.188 72.214 72.719 qs_scf_new_mos 116 7.6 0.001 0.001 70.518 70.650 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.517 70.649 ot_scf_mini 116 9.6 0.003 0.004 66.151 66.321 multiply_cannon 2485 13.5 0.554 0.571 53.642 56.699 multiply_cannon_loop 2485 14.5 0.804 0.832 50.694 51.841 ot_mini 116 10.6 0.001 0.001 37.496 37.662 init_scf_loop 11 6.9 0.000 0.000 34.838 34.841 mp_waitall_1 124680 16.7 24.803 31.683 24.803 31.683 prepare_preconditioner 11 7.9 0.000 0.000 30.988 31.019 make_preconditioner 11 8.9 0.000 0.000 30.988 31.019 make_full_inverse_cholesky 11 9.9 0.016 0.027 28.907 29.167 rebuild_ks_matrix 127 8.3 0.001 0.001 28.967 29.125 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.966 29.124 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.404 26.553 multiply_cannon_multrec 9940 15.5 10.264 15.007 18.449 23.163 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 12.742 20.715 qs_ot_get_derivative 116 11.6 0.002 0.002 20.461 20.633 cp_fm_cholesky_invert 11 10.9 17.634 17.640 17.634 17.640 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.084 17.301 apply_single 127 13.6 0.001 0.001 17.084 17.301 ot_diis_step 116 11.6 0.020 0.020 16.966 16.967 qs_ot_get_p 127 10.4 0.001 0.001 16.033 16.232 make_m2s 4970 13.5 0.063 0.068 14.750 15.602 make_images 4970 14.5 2.157 2.591 14.447 15.303 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.078 14.123 calculate_rho_elec 127 8.7 0.253 0.264 14.077 14.122 sum_up_and_integrate 127 10.3 0.002 0.002 14.010 14.057 integrate_v_rspace 127 11.3 0.004 0.004 13.950 13.998 qs_ot_p2m_diag 82 11.4 0.490 0.495 12.371 12.387 multiply_cannon_sync_h2d 9940 15.5 10.577 11.358 10.577 11.358 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.229 11.231 init_scf_run 11 5.9 0.000 0.001 10.931 10.932 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.931 10.931 pw_transfer 1535 11.6 0.084 0.092 9.735 9.772 hybrid_alltoall_any 5155 16.4 0.839 3.774 8.374 9.763 make_images_data 4970 15.5 0.054 0.064 8.540 9.752 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 9.514 9.554 dbcsr_mm_accdrv_process 20590 16.1 3.484 4.669 7.842 8.576 fft_wrap_pw1pw2_140 519 13.2 1.665 1.701 8.454 8.498 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.436 8.447 cp_fm_diag_elpa_base 82 14.4 8.206 8.280 8.433 8.443 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.879 8.008 multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.321 7.979 grid_integrate_task_list 127 12.3 7.738 7.923 7.738 7.923 cp_fm_cholesky_decompose 22 10.9 7.711 7.829 7.711 7.829 wfi_extrapolate 11 7.9 0.001 0.001 7.318 7.318 density_rs2pw 127 9.7 0.005 0.005 6.826 7.151 calculate_dm_sparse 127 9.5 0.001 0.001 6.020 6.117 fft3d_ps 1281 14.7 3.116 3.219 5.985 6.015 grid_collocate_task_list 127 9.7 5.532 5.798 5.532 5.798 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.859 5.733 mp_irecv_dv 28618 15.9 1.817 5.637 1.817 5.637 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.604 5.621 dbcsr_complete_redistribute 393 12.7 2.081 2.153 5.123 5.506 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.291 5.291 mp_alltoall_d11v 2401 14.1 4.512 4.908 4.512 4.908 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.537 4.609 mp_allgather_i34 2485 14.5 1.126 4.563 1.126 4.563 potential_pw2rs 127 12.3 0.026 0.026 4.268 4.274 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.582 3.867 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.585 3.673 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.313 3.622 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.569 3.600 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.407 3.519 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.459 3.471 calculate_first_density_matrix 1 7.0 0.000 0.000 3.358 3.361 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.965000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1446.454545, yerr=24.347349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 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 3.163410E+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 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3955 59814. MP_Allreduce 10965 1506. MP_Sync 86 MP_Alltoall 1700 36954383. 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 0.033 0.058 292.541 292.546 qs_mol_dyn_low 1 2.0 0.004 0.013 291.913 291.937 qs_forces 11 3.9 0.014 0.019 291.806 291.810 qs_energies 11 4.9 0.002 0.002 282.874 282.880 scf_env_do_scf 11 5.9 0.001 0.001 259.540 259.558 velocity_verlet 10 3.0 0.002 0.002 210.011 210.019 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 135.037 135.038 init_scf_loop 11 6.9 0.000 0.000 124.226 124.227 prepare_preconditioner 11 7.9 0.000 0.000 119.365 119.384 make_preconditioner 11 8.9 0.000 0.000 119.365 119.384 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.636 116.498 qs_scf_new_mos 116 7.6 0.001 0.001 90.515 90.600 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.514 90.599 ot_scf_mini 116 9.6 0.004 0.004 85.684 85.737 dbcsr_multiply_generic 2485 12.5 0.213 0.223 83.083 83.524 cp_fm_upper_to_full 104 14.8 53.001 75.675 53.001 75.675 multiply_cannon 2485 13.5 0.678 0.711 59.844 61.426 multiply_cannon_loop 2485 14.5 1.044 1.065 55.834 57.037 ot_mini 116 10.6 0.001 0.001 45.156 45.231 dbcsr_complete_redistribute 393 12.7 3.968 4.025 29.655 42.381 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.175 38.952 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.686 36.359 rebuild_ks_matrix 127 8.3 0.001 0.001 34.567 34.627 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 34.567 34.627 mp_alltoall_i22 712 14.1 21.449 34.160 21.449 34.160 cp_fm_cholesky_invert 11 10.9 33.405 33.411 33.405 33.411 mp_waitall_1 102768 16.8 28.142 32.600 28.142 32.600 qs_ks_update_qs_env 127 7.6 0.001 0.001 32.045 32.102 qs_ot_get_p 127 10.4 0.001 0.001 25.763 25.877 qs_ot_get_derivative 116 11.6 0.002 0.002 25.246 25.298 qs_ot_p2m_diag 82 11.4 0.868 0.875 21.645 21.671 multiply_cannon_metrocomm3 9940 15.5 0.025 0.025 18.909 20.581 make_m2s 4970 13.5 0.073 0.075 18.594 20.071 ot_diis_step 116 11.6 0.022 0.022 19.871 19.872 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.864 19.868 make_images 4970 14.5 3.049 3.243 18.118 19.596 multiply_cannon_multrec 9940 15.5 10.772 12.913 19.074 19.423 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.181 19.352 apply_single 127 13.6 0.001 0.001 19.180 19.352 qs_rho_update_rho_low 127 7.7 0.001 0.001 17.195 17.203 calculate_rho_elec 127 8.7 0.474 0.475 17.194 17.202 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.716 16.716 cp_fm_diag_elpa_base 82 14.4 12.321 13.914 16.711 16.711 sum_up_and_integrate 127 10.3 0.002 0.002 16.362 16.450 integrate_v_rspace 127 11.3 0.004 0.005 16.300 16.388 multiply_cannon_sync_h2d 9940 15.5 14.185 14.217 14.185 14.217 pw_transfer 1535 11.6 0.095 0.095 13.108 13.117 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.872 12.880 hybrid_alltoall_any 5155 16.4 1.307 3.049 10.717 12.845 init_scf_run 11 5.9 0.000 0.001 12.843 12.845 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.843 12.844 make_images_data 4970 15.5 0.063 0.068 10.531 12.722 fft_wrap_pw1pw2_140 519 13.2 3.187 3.242 11.456 11.463 dbcsr_mm_accdrv_process 20590 16.0 4.322 6.856 8.055 10.544 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.657 9.700 cp_fm_cholesky_decompose 22 10.9 9.034 9.054 9.034 9.054 wfi_extrapolate 11 7.9 0.001 0.001 8.953 8.953 grid_integrate_task_list 127 12.3 8.492 8.688 8.492 8.688 density_rs2pw 127 9.7 0.005 0.005 8.315 8.362 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.310 8.314 fft3d_ps 1281 14.7 3.949 3.962 7.385 7.404 mp_alltoall_d11v 2401 14.1 6.873 7.014 6.873 7.014 calculate_dm_sparse 127 9.5 0.001 0.001 6.936 6.995 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.819 6.864 grid_collocate_task_list 127 9.7 6.364 6.440 6.364 6.440 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.125 6.223 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.546000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2827.454545, yerr=170.309538 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 1.260896E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 40093648. 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 0.017 0.036 85.790 85.791 qs_energies 1 2.0 0.000 0.001 85.250 85.295 ls_scf 1 3.0 0.000 0.001 83.926 83.970 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.695 72.898 multiply_cannon 111 7.7 0.022 0.030 56.085 57.432 multiply_cannon_loop 111 8.7 0.231 0.242 52.588 54.087 ls_scf_main 1 4.0 0.002 0.040 52.362 52.375 density_matrix_trs4 2 5.0 0.002 0.011 46.803 46.894 ls_scf_init_scf 1 4.0 0.000 0.001 28.509 28.517 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.104 27.144 mp_waitall_1 11031 10.9 22.583 25.732 22.583 25.732 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.993 25.014 multiply_cannon_multrec 2664 9.7 8.156 8.871 15.625 17.296 multiply_cannon_sync_h2d 2664 9.7 13.402 15.810 13.402 15.810 make_m2s 222 7.7 0.009 0.012 13.013 13.643 make_images 222 8.7 0.100 0.110 12.990 13.622 multiply_cannon_metrocomm1 2664 9.7 0.011 0.012 9.890 12.301 multiply_cannon_metrocomm3 2664 9.7 0.010 0.012 5.449 9.433 make_images_data 222 9.7 0.005 0.006 7.584 8.120 dbcsr_mm_accdrv_process 4760 10.4 0.591 0.687 7.085 8.061 hybrid_alltoall_any 227 10.6 0.220 1.869 6.521 7.839 dbcsr_mm_accdrv_process_sort 4760 11.4 6.295 7.187 6.295 7.187 calculate_norms 4752 9.8 5.505 6.109 5.505 6.109 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.070 5.156 mp_sum_l 887 5.1 3.064 4.139 3.064 4.139 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.056 3.937 mp_irecv_dv 6231 10.9 2.039 3.904 2.039 3.904 make_images_sizes 222 9.7 0.000 0.000 0.709 3.344 mp_alltoall_i44 222 10.7 0.708 3.344 0.708 3.344 arnoldi_extremal 4 6.8 0.000 0.000 3.191 3.225 arnoldi_normal_ev 4 7.8 0.001 0.003 3.191 3.225 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.293 3.165 build_subspace 16 8.4 0.009 0.013 3.102 3.103 ls_scf_post 1 4.0 0.006 0.050 3.056 3.100 ls_scf_store_result 1 5.0 0.000 0.000 2.871 2.911 dbcsr_special_finalize 555 9.7 0.006 0.007 2.356 2.842 dbcsr_merge_single_wm 555 10.7 0.459 0.590 2.348 2.834 make_images_pack 222 9.7 2.214 2.671 2.216 2.673 dbcsr_sort_data 658 11.4 2.146 2.563 2.146 2.563 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.312 2.553 dbcsr_matrix_vector_mult_local 304 10.0 2.071 2.464 2.073 2.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.290 2.379 buffer_matrices_ensure_size 222 8.7 1.755 2.082 1.755 2.082 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.868 1.878 rebuild_ks_matrix 3 7.3 0.000 0.000 1.859 1.869 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.023 1.859 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.791000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 2.163778E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.150 90.893 90.894 qs_energies 1 2.0 0.000 0.001 90.148 90.153 ls_scf 1 3.0 0.013 0.071 88.121 88.126 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.047 74.430 multiply_cannon 111 7.7 0.029 0.057 52.756 57.024 ls_scf_main 1 4.0 0.038 0.110 54.468 54.469 multiply_cannon_loop 111 8.7 0.136 0.148 49.922 52.722 density_matrix_trs4 2 5.0 0.003 0.006 48.727 48.972 ls_scf_init_scf 1 4.0 0.026 0.108 29.893 29.901 mp_waitall_1 9105 10.9 20.491 29.268 20.491 29.268 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.556 28.690 multiply_cannon_multrec 1332 9.7 13.394 17.631 22.773 28.108 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.103 26.112 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.391 19.820 make_m2s 222 7.7 0.007 0.007 14.942 15.520 make_images 222 8.7 1.377 1.710 14.912 15.492 dbcsr_mm_accdrv_process 4041 10.4 0.340 0.537 8.975 10.582 dbcsr_mm_accdrv_process_sort 4041 11.4 8.492 10.044 8.492 10.044 make_images_data 222 9.7 0.004 0.005 8.643 9.558 hybrid_alltoall_any 227 10.6 0.543 2.540 8.017 9.342 mp_sum_l 887 5.1 4.882 7.818 4.882 7.818 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.213 7.727 mp_irecv_dv 3311 11.0 3.193 7.673 3.193 7.673 calculate_norms 2376 9.8 6.061 6.737 6.061 6.737 multiply_cannon_sync_h2d 1332 9.7 4.885 6.222 4.885 6.222 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.571 6.162 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.975 5.242 arnoldi_extremal 4 6.8 0.000 0.000 4.587 4.600 arnoldi_normal_ev 4 7.8 0.001 0.005 4.587 4.600 build_subspace 16 8.4 0.014 0.021 4.339 4.341 ls_scf_post 1 4.0 0.004 0.018 3.747 3.759 ls_scf_store_result 1 5.0 0.000 0.000 3.434 3.566 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.125 3.356 dbcsr_matrix_vector_mult_local 304 10.0 2.747 3.229 2.749 3.231 mp_allgather_i34 111 8.7 0.814 3.033 0.814 3.033 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.591 2.705 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.108 2.611 dbcsr_data_new 4174 10.1 2.122 2.424 2.122 2.424 make_images_pack 222 9.7 1.823 2.131 1.826 2.133 dbcsr_sort_data 436 11.2 1.826 2.042 1.826 2.042 qs_energies_init_hamiltonians 1 3.0 0.058 0.445 2.021 2.022 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.930 1.933 rebuild_ks_matrix 3 7.3 0.000 0.000 1.918 1.921 qs_ks_build_kohn_sham_matrix 3 8.3 0.013 0.053 1.918 1.921 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.894000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1776.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 2.896306E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.061 0.124 93.644 93.645 qs_energies 1 2.0 0.000 0.000 92.482 92.530 ls_scf 1 3.0 0.000 0.000 90.611 90.661 dbcsr_multiply_generic 111 6.7 0.016 0.018 75.259 75.617 ls_scf_main 1 4.0 0.000 0.000 56.600 56.604 multiply_cannon 111 7.7 0.035 0.102 52.109 56.119 multiply_cannon_loop 111 8.7 0.118 0.132 49.318 53.527 density_matrix_trs4 2 5.0 0.002 0.003 50.726 50.886 mp_waitall_1 7281 11.0 23.337 33.223 23.337 33.223 ls_scf_init_scf 1 4.0 0.000 0.000 30.176 30.180 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.981 29.063 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.640 26.650 multiply_cannon_multrec 888 9.7 12.806 15.443 21.466 24.721 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.696 23.066 make_m2s 222 7.7 0.006 0.007 16.455 17.216 make_images 222 8.7 1.588 1.873 16.417 17.176 make_images_data 222 9.7 0.004 0.005 9.476 10.700 hybrid_alltoall_any 227 10.6 0.639 2.951 8.933 10.387 dbcsr_mm_accdrv_process 3754 10.4 0.293 0.495 8.194 9.501 dbcsr_mm_accdrv_process_sort 3754 11.4 7.758 9.006 7.758 9.006 mp_sum_l 887 5.1 5.064 8.738 5.064 8.738 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.812 7.244 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.444 7.241 mp_irecv_dv 2335 11.1 2.429 7.187 2.429 7.187 multiply_cannon_sync_h2d 888 9.7 6.072 7.111 6.072 7.111 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.891 6.984 arnoldi_extremal 4 6.8 0.000 0.000 5.063 5.076 arnoldi_normal_ev 4 7.8 0.001 0.005 5.063 5.076 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.696 4.951 build_subspace 16 8.4 0.014 0.020 4.763 4.770 calculate_norms 1584 9.8 4.368 4.763 4.368 4.763 ls_scf_post 1 4.0 0.000 0.000 3.834 3.884 mp_allgather_i34 111 8.7 0.901 3.814 0.901 3.814 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.429 3.764 dbcsr_matrix_vector_mult_local 304 10.0 3.027 3.608 3.029 3.610 ls_scf_store_result 1 5.0 0.000 0.000 3.420 3.523 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.851 2.948 dbcsr_data_new 4116 9.9 2.104 2.434 2.104 2.434 make_images_sizes 222 9.7 0.000 0.000 1.157 2.323 mp_alltoall_i44 222 10.7 1.157 2.323 1.157 2.323 dbcsr_sort_data 325 11.1 1.850 2.109 1.850 2.109 make_images_pack 222 9.7 1.624 1.882 1.627 1.885 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.883 1.885 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.645000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2211.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 3.344663E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.072 97.347 97.348 qs_energies 1 2.0 0.000 0.000 96.692 96.697 ls_scf 1 3.0 0.000 0.000 94.624 94.630 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.296 78.494 ls_scf_main 1 4.0 0.000 0.000 58.647 58.648 multiply_cannon 111 7.7 0.045 0.138 51.676 56.282 density_matrix_trs4 2 5.0 0.002 0.003 52.514 52.634 multiply_cannon_loop 111 8.7 0.153 0.169 46.556 48.863 ls_scf_init_scf 1 4.0 0.000 0.000 32.741 32.743 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.474 31.542 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.002 29.015 mp_waitall_1 6369 11.0 22.408 28.825 22.408 28.825 multiply_cannon_multrec 1332 9.7 14.276 17.309 22.283 25.243 make_m2s 222 7.7 0.007 0.008 21.066 22.549 make_images 222 8.7 3.155 3.605 21.016 22.502 multiply_cannon_metrocomm3 1332 9.7 0.004 0.004 8.966 17.204 make_images_data 222 9.7 0.004 0.005 11.736 13.374 hybrid_alltoall_any 227 10.6 0.799 3.770 11.096 12.957 dbcsr_mm_accdrv_process 3641 10.4 0.304 0.479 7.638 9.207 dbcsr_mm_accdrv_process_sort 3641 11.4 7.197 8.708 7.197 8.708 mp_sum_l 887 5.1 3.951 7.710 3.951 7.710 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.084 6.177 mp_irecv_dv 3229 10.9 2.058 6.108 2.058 6.108 multiply_cannon_sync_h2d 1332 9.7 5.405 6.098 5.405 6.098 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.048 6.097 arnoldi_extremal 4 6.8 0.000 0.000 5.237 5.251 arnoldi_normal_ev 4 7.8 0.001 0.005 5.237 5.251 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.540 5.111 build_subspace 16 8.4 0.014 0.021 4.901 4.909 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.534 4.734 mp_allgather_i34 111 8.7 2.217 4.711 2.217 4.711 calculate_norms 2376 9.8 4.179 4.482 4.179 4.482 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.586 3.902 dbcsr_matrix_vector_mult_local 304 10.0 3.196 3.694 3.198 3.696 dbcsr_sort_data 658 11.4 3.093 3.478 3.093 3.478 dbcsr_special_finalize 555 9.7 0.006 0.007 2.839 3.258 dbcsr_merge_single_wm 555 10.7 0.543 0.666 2.831 3.250 ls_scf_post 1 4.0 0.000 0.000 3.236 3.240 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.020 3.066 ls_scf_store_result 1 5.0 0.000 0.000 2.963 3.036 dbcsr_data_release 10477 10.7 1.599 2.403 1.599 2.403 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.060 2.060 dbcsr_finalize 304 7.8 0.049 0.061 1.817 1.997 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.979 1.980 rebuild_ks_matrix 3 7.3 0.000 0.000 1.956 1.957 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.956 1.957 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.348000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2725.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 4.735070E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.101 92.502 92.503 qs_energies 1 2.0 0.000 0.000 91.314 91.340 ls_scf 1 3.0 0.000 0.000 89.347 89.373 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.757 70.953 ls_scf_main 1 4.0 0.000 0.000 56.482 56.483 multiply_cannon 111 7.7 0.093 0.181 52.642 55.560 multiply_cannon_loop 111 8.7 0.089 0.094 50.027 51.488 density_matrix_trs4 2 5.0 0.002 0.003 49.477 49.554 ls_scf_init_scf 1 4.0 0.000 0.000 29.304 29.305 mp_waitall_1 5436 11.0 24.254 28.610 24.254 28.610 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.043 28.083 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.961 25.975 multiply_cannon_multrec 444 9.7 13.712 16.608 20.853 22.208 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.701 15.386 make_m2s 222 7.7 0.005 0.005 13.415 14.390 make_images 222 8.7 2.047 2.495 13.347 14.322 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.212 13.624 make_images_data 222 9.7 0.003 0.004 8.156 9.659 hybrid_alltoall_any 227 10.6 0.800 3.813 8.077 9.368 multiply_cannon_sync_h2d 444 9.7 6.763 8.099 6.763 8.099 dbcsr_mm_accdrv_process 3003 10.4 0.364 0.403 6.836 8.024 dbcsr_mm_accdrv_process_sort 3003 11.4 6.472 7.621 6.472 7.621 arnoldi_extremal 4 6.8 0.000 0.000 5.826 5.843 arnoldi_normal_ev 4 7.8 0.002 0.005 5.826 5.842 build_subspace 16 8.4 0.015 0.020 5.431 5.444 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.454 4.665 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.176 4.372 mp_sum_l 887 5.1 2.732 4.238 2.732 4.238 dbcsr_matrix_vector_mult_local 304 10.0 3.711 4.182 3.714 4.184 calculate_norms 792 9.8 3.620 3.714 3.620 3.714 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.557 3.626 mp_allgather_i34 111 8.7 1.178 3.614 1.178 3.614 ls_scf_post 1 4.0 0.000 0.000 3.560 3.586 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.545 3.538 mp_irecv_dv 1241 11.2 1.533 3.518 1.533 3.518 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.882 3.432 ls_scf_store_result 1 5.0 0.000 0.000 3.216 3.255 make_images_sizes 222 9.7 0.000 0.000 0.850 3.226 mp_alltoall_i44 222 10.7 0.850 3.226 0.850 3.226 dbcsr_data_new 4608 9.7 1.785 2.351 1.785 2.351 dbcsr_finalize 304 7.8 0.062 0.077 2.203 2.304 dbcsr_merge_all 275 8.9 0.481 0.525 2.060 2.142 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.040 2.041 rebuild_ks_matrix 3 7.3 0.000 0.000 2.007 2.008 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.007 2.008 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.951 1.951 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.503000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3776.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_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 8.877515E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.080 0.116 109.493 109.493 qs_energies 1 2.0 0.000 0.000 107.949 107.952 ls_scf 1 3.0 0.000 0.000 104.956 104.960 dbcsr_multiply_generic 111 6.7 0.024 0.027 77.631 77.771 ls_scf_main 1 4.0 0.000 0.000 63.874 63.874 density_matrix_trs4 2 5.0 0.002 0.003 54.830 54.889 multiply_cannon 111 7.7 0.155 0.261 51.323 53.751 multiply_cannon_loop 111 8.7 0.098 0.099 48.190 48.748 ls_scf_init_scf 1 4.0 0.000 0.000 37.286 37.286 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.507 35.532 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.376 32.385 mp_waitall_1 4527 11.1 22.156 25.805 22.156 25.805 make_m2s 222 7.7 0.005 0.005 22.710 23.915 make_images 222 8.7 3.581 3.900 22.601 23.805 multiply_cannon_multrec 444 9.7 17.885 18.406 22.569 23.095 hybrid_alltoall_any 227 10.6 1.653 3.620 13.185 16.157 make_images_data 222 9.7 0.004 0.004 13.070 15.325 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.499 12.874 multiply_cannon_sync_h2d 444 9.7 8.785 8.846 8.785 8.846 arnoldi_extremal 4 6.8 0.000 0.000 7.405 7.417 arnoldi_normal_ev 4 7.8 0.003 0.009 7.405 7.417 build_subspace 16 8.4 0.026 0.036 6.854 6.865 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.493 5.642 dbcsr_matrix_vector_mult_local 304 10.0 5.073 5.387 5.076 5.390 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.181 5.277 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.859 5.120 dbcsr_mm_accdrv_process 1814 10.4 0.264 0.352 4.495 4.629 dbcsr_mm_accdrv_process_sort 1814 11.4 4.163 4.299 4.163 4.299 mp_allgather_i34 111 8.7 1.225 3.930 1.225 3.930 ls_scf_post 1 4.0 0.000 0.000 3.797 3.800 make_images_sizes 222 9.7 0.000 0.000 1.482 3.626 mp_alltoall_i44 222 10.7 1.481 3.626 1.481 3.626 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.616 3.624 ls_scf_store_result 1 5.0 0.000 0.000 3.503 3.539 calculate_norms 792 9.8 3.235 3.319 3.235 3.319 dbcsr_finalize 304 7.8 0.082 0.090 3.080 3.191 acc_transpose_blocks 444 9.7 0.003 0.003 2.618 2.964 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.962 2.962 dbcsr_merge_all 275 8.9 0.886 0.919 2.858 2.961 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 2.535 2.882 jit_kernel_transpose 1 13.0 2.529 2.876 2.529 2.876 dbcsr_complete_redistribute 5 7.6 1.429 1.468 2.735 2.859 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.570 2.572 dbcsr_new_transposed 4 7.5 0.340 0.449 2.528 2.560 matrix_ls_to_qs 2 6.0 0.000 0.000 2.410 2.540 dbcsr_sort_data 325 11.1 2.436 2.512 2.436 2.512 rebuild_ks_matrix 3 7.3 0.000 0.000 2.503 2.505 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.503 2.505 dbcsr_data_new 6591 9.6 1.859 2.281 1.859 2.281 dbcsr_redistribute 4 8.5 1.397 1.493 2.161 2.271 dbcsr_frobenius_norm 74 6.6 2.058 2.138 2.201 2.233 dbcsr_add_d 103 6.2 0.000 0.000 2.150 2.228 dbcsr_add_anytype 103 7.2 0.858 0.890 2.150 2.228 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.493000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6999.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/090414911f1e6e944b1efc41759f54d62625c6cf_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 594.325504E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.069 0.184 227.038 227.041 qs_mol_dyn_low 1 2.0 0.004 0.017 225.810 225.907 qs_forces 5 3.8 0.009 0.082 225.698 225.710 qs_energies 5 4.8 0.003 0.027 222.658 222.682 scf_env_do_scf 5 5.8 0.000 0.002 207.525 207.528 scf_env_do_scf_inner_loop 105 6.6 0.006 0.037 180.183 180.198 qs_scf_new_mos 105 7.6 0.000 0.001 140.053 140.225 qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.053 140.224 dbcsr_multiply_generic 1445 12.2 0.125 0.134 132.990 133.437 ot_scf_mini 105 9.6 0.003 0.016 130.297 130.431 multiply_cannon 1445 13.2 0.275 0.287 114.090 116.226 multiply_cannon_loop 1445 14.2 2.839 2.987 112.390 113.460 velocity_verlet 4 3.0 0.005 0.022 105.469 105.469 ot_mini 105 10.6 0.001 0.021 59.661 59.808 multiply_cannon_multrec 69360 15.2 29.704 34.831 40.263 45.790 qs_ot_get_p 112 10.4 0.002 0.031 40.666 41.075 mp_waitall_1 488190 16.1 34.468 40.870 34.468 40.870 qs_ot_get_derivative 55 11.6 0.001 0.010 37.835 37.983 multiply_cannon_sync_h2d 69360 15.2 29.227 33.444 29.227 33.444 multiply_cannon_metrocomm3 69360 15.2 0.204 0.214 25.284 32.083 qs_ot_p2m_diag 40 11.0 0.033 0.277 29.761 30.024 rebuild_ks_matrix 110 8.4 0.000 0.000 29.355 29.556 qs_ks_build_kohn_sham_matrix 110 9.4 0.015 0.056 29.354 29.555 init_scf_loop 7 6.6 0.000 0.004 27.311 27.316 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.948 27.131 cp_dbcsr_syevd 40 12.0 0.002 0.004 26.566 26.570 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.133 23.329 apply_single 62 13.6 0.000 0.000 23.133 23.329 prepare_preconditioner 7 7.6 0.000 0.001 21.941 21.979 make_preconditioner 7 8.6 0.001 0.011 21.941 21.979 cp_fm_syevd 40 13.0 0.000 0.007 21.453 21.585 ot_new_cg_direction 55 11.6 0.001 0.004 21.157 21.157 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.051 17.385 calculate_rho_elec 110 8.6 0.030 0.032 17.050 17.384 cp_fm_redistribute_end 40 14.0 8.366 16.681 8.370 16.683 cp_fm_syevd_base 40 14.0 8.305 16.625 8.305 16.625 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.725 14.941 make_full_inverse_cholesky 7 9.6 0.001 0.019 14.354 14.411 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.534 13.623 mp_sum_l 4764 12.2 12.063 12.822 12.063 12.822 init_scf_run 5 5.8 0.000 0.001 12.452 12.453 scf_env_initial_rho_setup 5 6.8 0.002 0.003 12.452 12.453 pw_transfer 1645 12.4 0.079 0.099 11.622 11.870 density_rs2pw 110 9.6 0.005 0.007 11.278 11.809 calculate_dm_sparse 110 9.5 0.000 0.001 11.613 11.792 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.483 11.735 dbcsr_mm_accdrv_process 154766 15.8 6.250 6.431 10.426 11.420 qs_vxc_create 110 10.4 0.002 0.010 10.430 10.481 fft_wrap_pw1pw2_240 915 15.0 0.832 0.932 10.154 10.380 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.157 10.229 cp_fm_cholesky_invert 7 10.6 9.915 9.924 9.915 9.924 check_diag 80 13.5 8.684 8.937 9.494 9.626 sum_up_and_integrate 60 10.3 0.006 0.046 8.863 8.907 integrate_v_rspace 60 11.3 0.020 0.409 8.841 8.871 fft3d_pb 915 16.0 2.394 2.703 8.344 8.632 transfer_rs2pw 445 10.6 0.007 0.008 8.011 8.584 multiply_cannon_metrocomm1 69360 15.2 0.098 0.106 4.587 8.294 acc_transpose_blocks 69360 15.2 0.364 0.378 7.081 7.622 calculate_first_density_matrix 1 7.0 0.003 0.041 7.606 7.622 xc_rho_set_and_dset_create 110 12.4 0.075 0.097 7.322 7.579 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.559 7.578 make_full_single_inverse 7 9.6 0.001 0.001 7.317 7.354 xc_vxc_pw_create 60 11.3 0.039 0.050 6.974 7.026 make_m2s 2890 13.2 0.079 0.089 6.420 7.001 make_images 2890 14.2 0.239 0.259 6.313 6.892 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.630 6.684 xc_pw_derive 510 13.4 0.005 0.007 6.185 6.278 mp_alltoall_z22v 2340 17.7 5.368 5.638 5.368 5.638 mp_waitany 7680 13.5 4.410 5.210 4.410 5.210 potential_pw2rs 60 12.3 0.002 0.003 4.733 4.760 acc_transpose_blocks_kernels 69360 16.2 0.858 0.901 4.299 4.758 wfi_extrapolate 5 7.8 0.000 0.002 4.576 4.577 multiply_cannon_metrocomm4 67915 15.2 0.183 0.201 2.007 4.575 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=227.041000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.200000, yerr=3.487119 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 090414911f1e6e944b1efc41759f54d62625c6cf Summary: empty Status: OK