=== 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: 65cca6c7165d0c817769edb47a3ccdcda48d696c ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/01 job id: 47834088 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/02 job id: 47834089 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/03 job id: 47834091 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/04 job id: 47834092 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/05 job id: 47834093 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/06 job id: 47834095 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/07 job id: 47834097 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/08 job id: 47834098 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/09 job id: 47834099 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/10 job id: 47834100 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/11 job id: 47834102 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/12 job id: 47834103 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/13 job id: 47834104 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/14 job id: 47834108 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/15 job id: 47834110 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/16 job id: 47834111 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/17 job id: 47834112 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/18 job id: 47834113 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/19 job id: 47834114 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/20 job id: 47834115 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/21 job id: 47834116 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/22 job id: 47834117 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/23 job id: 47834118 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/24 job id: 47834119 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/25 job id: 47834120 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/26 job id: 47834121 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/27 job id: 47834122 --- 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/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.033 133.360 133.360 farming_run 1 2.0 132.882 132.907 133.332 133.334 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.493864E+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 0.007 0.026 114.879 114.879 qs_energies 1 2.0 0.000 0.000 114.689 114.691 mp2_main 1 3.0 0.000 0.000 112.623 112.625 mp2_gpw_main 1 4.0 0.027 0.034 111.641 111.642 mp2_ri_gpw_compute_in 1 5.0 0.171 0.174 92.734 93.082 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.938 55.287 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.325 46.404 get_2c_integrals 1 6.0 0.008 0.009 36.893 37.623 integrate_v_rspace 273 8.0 0.440 0.456 24.746 29.753 pw_transfer 6555 10.6 0.374 0.403 27.391 28.019 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.037 26.562 grid_integrate_task_list 273 9.0 20.560 26.054 20.560 26.054 fft_wrap_pw1pw2_100 2178 12.4 1.171 1.334 23.567 24.101 compute_2c_integrals 1 7.0 0.002 0.002 19.486 19.488 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.883 19.221 mp2_eri_2c_integrate_gpw 1 9.0 2.374 2.424 18.881 19.220 rpa_ri_compute_en 1 5.0 0.019 0.020 18.790 18.941 cp_fm_cholesky_decompose 12 8.2 17.331 18.046 17.331 18.046 cholesky_decomp 1 7.0 0.000 0.000 16.245 16.959 fft3d_s 5443 13.4 16.178 16.548 16.200 16.568 ao_to_mo_and_store_B_mult_1 272 7.0 10.771 15.315 10.771 15.315 calculate_wavefunction 272 8.0 5.392 5.554 12.491 13.126 rpa_num_int 1 6.0 0.000 0.000 10.606 10.615 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.586 10.594 calc_mat_Q 8 8.0 0.000 0.000 9.454 9.539 contract_S_to_Q 8 9.0 0.000 0.000 8.874 8.958 calc_potential_gpw 544 9.5 0.005 0.006 8.249 8.636 parallel_gemm_fm 14 9.1 0.000 0.000 8.465 8.557 parallel_gemm_fm_cosma 14 10.1 8.465 8.557 8.465 8.557 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.208 8.454 potential_pw2rs 545 10.0 0.107 0.109 7.690 8.410 create_integ_mat 1 6.0 0.014 0.026 7.743 7.752 collocate_single_gaussian 272 10.0 0.039 0.042 7.488 7.720 array2fm 1 7.0 0.000 0.000 6.736 7.175 pw_scatter_s 2720 13.7 4.426 4.607 4.426 4.607 pw_gather_s 2722 13.2 3.860 4.187 3.860 4.187 array2fm_buffer_send 1 8.0 2.971 3.155 2.971 3.155 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.640975, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.039 395.026 395.028 farming_run 1 2.0 394.212 394.217 394.992 394.994 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.242354E+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 6993570. 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 0.009 0.032 208.926 208.927 qs_energies 1 2.0 0.000 0.000 208.648 208.662 scf_env_do_scf 1 3.0 0.000 0.000 106.177 106.177 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.282 105.290 rebuild_ks_matrix 4 6.0 0.000 0.000 105.280 105.289 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 105.280 105.289 hfx_ks_matrix 4 8.0 0.001 0.001 104.904 104.909 integrate_four_center 4 9.0 0.143 0.454 104.903 104.908 mp2_main 1 3.0 0.000 0.000 102.168 102.182 mp2_gpw_main 1 4.0 0.049 0.073 101.331 101.347 integrate_four_center_main 4 10.0 0.086 0.547 96.630 98.869 integrate_four_center_bin 264 11.0 96.544 98.836 96.544 98.836 init_scf_loop 1 4.0 0.000 0.000 91.964 91.966 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.394 75.459 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.978 55.041 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 41.857 46.778 integrate_v_rspace 95 8.0 0.396 0.562 28.218 32.958 pw_transfer 2240 10.6 0.141 0.163 30.011 30.426 fft_wrap_pw1pw2 1868 11.4 0.017 0.021 28.997 29.364 grid_integrate_task_list 95 9.0 23.517 28.472 23.517 28.472 mp2_ri_gpw_compute_en 1 5.0 0.056 0.071 26.752 28.410 ao_to_mo_and_store_B_mult_1 91 7.0 10.443 28.220 10.443 28.220 fft_wrap_pw1pw2_100 730 12.4 1.321 1.469 26.700 27.054 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.839 1.886 25.037 25.047 get_2c_integrals 1 6.0 0.000 0.000 20.332 20.351 compute_2c_integrals 1 7.0 0.002 0.003 19.314 19.317 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 19.001 19.194 mp2_eri_2c_integrate_gpw 1 9.0 1.727 1.864 19.000 19.194 fft3d_s 1823 13.4 18.465 18.816 18.478 18.829 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.211 14.212 calculate_wavefunction 91 8.0 2.016 2.051 9.748 9.976 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.589 8.828 9.270 potential_pw2rs 186 10.0 0.033 0.035 8.696 9.255 local_gemm 172 8.0 8.269 8.706 8.269 8.706 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.335 8.674 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.519 7.978 8.512 collocate_single_gaussian 91 10.0 0.017 0.025 7.946 8.178 calc_potential_gpw 182 9.5 0.002 0.002 7.943 8.166 mp_sendrecv_dm3 2068 8.0 6.003 6.513 6.003 6.513 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.413 6.347 6.413 mp_sync 37 10.5 2.957 5.707 2.957 5.707 pw_gather_s 912 13.2 4.906 5.445 4.906 5.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.327451, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 451.936256E+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 132569. 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 0.011 0.030 51.278 51.311 qs_mol_dyn_low 1 2.0 0.003 0.004 51.070 51.103 qs_forces 11 3.9 0.002 0.003 50.997 51.030 qs_energies 11 4.9 0.001 0.002 49.504 49.535 scf_env_do_scf 11 5.9 0.000 0.001 43.647 43.676 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 41.631 41.658 dbcsr_multiply_generic 2286 12.5 0.093 0.100 31.636 32.049 qs_scf_new_mos 108 7.5 0.000 0.001 31.609 31.912 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.608 31.912 ot_scf_mini 108 9.5 0.002 0.002 29.962 30.187 multiply_cannon 2286 13.5 0.191 0.197 25.253 26.453 multiply_cannon_loop 2286 14.5 1.824 1.940 24.612 25.842 velocity_verlet 10 3.0 0.001 0.001 25.450 25.467 ot_mini 108 10.5 0.001 0.001 17.778 18.051 qs_ot_get_derivative 108 11.5 0.001 0.001 14.927 15.112 mp_waitall_1 245248 16.5 7.357 13.357 7.357 13.357 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 5.381 11.884 multiply_cannon_multrec 54864 15.5 3.713 5.901 7.616 11.026 rebuild_ks_matrix 119 8.3 0.000 0.000 7.832 7.968 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.832 7.967 qs_ot_get_p 119 10.4 0.001 0.001 7.666 7.921 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.882 7.003 mp_sum_l 7287 12.8 4.496 6.470 4.496 6.470 multiply_cannon_sync_h2d 54864 15.5 5.278 6.324 5.278 6.324 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.302 5.747 dbcsr_mm_accdrv_process 76910 16.1 1.816 2.887 3.816 5.482 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.032 5.080 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.639 4.734 init_scf_run 11 5.9 0.000 0.001 4.599 4.602 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.599 4.602 sum_up_and_integrate 119 10.3 0.012 0.014 4.456 4.463 integrate_v_rspace 119 11.3 0.002 0.003 4.444 4.452 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.333 4.336 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.173 4.320 calculate_rho_elec 119 8.7 0.012 0.017 4.173 4.320 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.150 4.152 cp_fm_redistribute_end 50 14.0 2.119 4.130 2.125 4.133 cp_fm_diag_elpa_base 50 14.0 2.000 4.031 2.004 4.037 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.867 3.053 apply_single 119 13.6 0.000 0.000 2.867 3.053 calculate_dm_sparse 119 9.5 0.000 0.001 2.871 2.994 rs_pw_transfer 974 11.9 0.012 0.013 2.674 2.759 acc_transpose_blocks 54864 15.5 0.227 0.249 2.213 2.758 ot_diis_step 108 11.5 0.006 0.006 2.656 2.657 jit_kernel_multiply 13 15.8 1.937 2.510 1.937 2.510 calculate_first_density_matrix 1 7.0 0.000 0.000 2.376 2.385 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.295 2.358 density_rs2pw 119 9.7 0.004 0.005 2.141 2.251 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.213 2.216 wfi_extrapolate 11 7.9 0.001 0.001 2.150 2.152 grid_integrate_task_list 119 12.3 2.026 2.139 2.026 2.139 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.370 2.088 init_scf_loop 11 6.9 0.000 0.001 2.001 2.002 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.914 1.983 potential_pw2rs 119 12.3 0.004 0.004 1.810 1.818 mp_sum_d 4135 12.0 1.156 1.739 1.156 1.739 pw_transfer 1439 11.6 0.052 0.058 1.656 1.727 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.580 1.654 make_m2s 4572 13.5 0.053 0.055 1.572 1.619 make_images 4572 14.5 0.133 0.139 1.490 1.535 mp_waitany 12084 13.8 1.246 1.461 1.246 1.461 acc_transpose_blocks_sync 164592 16.5 1.199 1.456 1.199 1.456 grid_collocate_task_list 119 9.7 1.354 1.427 1.354 1.427 mp_alltoall_d11v 2130 13.8 1.222 1.418 1.222 1.418 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.385 1.413 fft_wrap_pw1pw2_140 487 13.2 0.189 0.205 1.224 1.299 fft3d_ps 1201 14.6 0.367 0.477 1.219 1.285 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.619 1.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.311000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.866368E+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 1030466. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 39.172 39.173 qs_mol_dyn_low 1 2.0 0.003 0.004 39.008 39.015 qs_forces 11 3.9 0.002 0.003 38.936 38.936 qs_energies 11 4.9 0.001 0.001 37.223 37.227 scf_env_do_scf 11 5.9 0.000 0.001 32.172 32.173 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.699 29.700 dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.920 22.251 qs_scf_new_mos 108 7.5 0.001 0.001 20.539 20.766 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.539 20.765 ot_scf_mini 108 9.5 0.002 0.003 19.625 19.785 velocity_verlet 10 3.0 0.007 0.021 18.673 18.674 multiply_cannon 2286 13.5 0.209 0.218 16.817 18.202 multiply_cannon_loop 2286 14.5 1.195 1.251 15.660 17.136 ot_mini 108 10.5 0.001 0.001 12.103 12.330 mp_waitall_1 200699 16.5 5.462 10.528 5.462 10.528 qs_ot_get_derivative 108 11.5 0.001 0.001 9.743 9.906 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 3.973 9.292 multiply_cannon_multrec 27432 15.5 1.830 4.128 6.133 8.902 rebuild_ks_matrix 119 8.3 0.000 0.000 7.235 7.369 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.234 7.369 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.371 6.494 dbcsr_mm_accdrv_process 47894 16.0 3.437 5.915 4.222 6.285 qs_ot_get_p 119 10.4 0.001 0.001 4.617 4.834 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.654 4.541 sum_up_and_integrate 119 10.3 0.025 0.028 4.141 4.150 integrate_v_rspace 119 11.3 0.002 0.003 4.116 4.127 mp_sum_l 7287 12.8 2.046 4.063 2.046 4.063 init_scf_run 11 5.9 0.000 0.001 3.859 3.860 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.859 3.859 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.790 3.814 calculate_rho_elec 119 8.7 0.021 0.024 3.789 3.814 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.046 3.733 apply_single 119 13.6 0.000 0.000 3.046 3.733 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.992 3.010 rs_pw_transfer 974 11.9 0.010 0.011 2.487 2.955 make_m2s 4572 13.5 0.052 0.054 2.604 2.937 make_images 4572 14.5 0.205 0.244 2.515 2.851 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.593 2.593 density_rs2pw 119 9.7 0.004 0.004 2.048 2.532 init_scf_loop 11 6.9 0.000 0.000 2.452 2.453 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.318 2.404 calculate_first_density_matrix 1 7.0 0.000 0.000 2.330 2.332 ot_diis_step 108 11.5 0.010 0.011 2.314 2.315 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.278 2.278 cp_fm_redistribute_end 50 14.0 1.154 2.252 1.157 2.255 multiply_cannon_sync_h2d 27432 15.5 1.698 2.241 1.698 2.241 cp_fm_diag_elpa_base 50 14.0 1.065 2.165 1.094 2.202 calculate_dm_sparse 119 9.5 0.000 0.001 2.055 2.136 acc_transpose_blocks 27432 15.5 0.114 0.119 1.624 2.018 grid_integrate_task_list 119 12.3 1.839 1.931 1.839 1.931 pw_transfer 1439 11.6 0.066 0.070 1.901 1.927 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.873 1.875 potential_pw2rs 119 12.3 0.006 0.006 1.854 1.861 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.808 1.836 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.670 1.708 make_images_data 4572 15.5 0.048 0.054 1.243 1.601 prepare_preconditioner 11 7.9 0.000 0.000 1.525 1.550 make_preconditioner 11 8.9 0.000 0.000 1.525 1.550 jit_kernel_multiply 8 16.3 0.726 1.525 0.726 1.525 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.422 1.478 wfi_extrapolate 11 7.9 0.001 0.001 1.469 1.469 fft_wrap_pw1pw2_140 487 13.2 0.205 0.215 1.439 1.469 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.104 1.466 mp_alltoall_d11v 2130 13.8 1.195 1.454 1.195 1.454 grid_collocate_task_list 119 9.7 1.282 1.415 1.282 1.415 fft3d_ps 1201 14.6 0.518 0.574 1.355 1.378 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.251 1.259 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.194 1.242 mp_sum_d 4135 12.0 0.526 1.020 0.526 1.020 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.150 0.531 0.997 mp_allgather_i34 2286 14.5 0.577 0.975 0.577 0.975 mp_waitany 5720 13.7 0.507 0.975 0.507 0.975 acc_transpose_blocks_sync 82296 16.5 0.820 0.945 0.820 0.945 acc_transpose_blocks_kernels 27432 16.5 0.187 0.274 0.664 0.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.919 0.934 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.927 0.928 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.173000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.600620 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 522.108928E+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 1271168. 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 0.041 0.058 32.869 32.870 qs_mol_dyn_low 1 2.0 0.003 0.003 32.606 32.613 qs_forces 11 3.9 0.002 0.002 32.522 32.525 qs_energies 11 4.9 0.001 0.001 30.929 30.933 scf_env_do_scf 11 5.9 0.000 0.001 26.060 26.060 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.613 23.613 dbcsr_multiply_generic 2286 12.5 0.095 0.097 17.095 17.168 velocity_verlet 10 3.0 0.001 0.002 15.510 15.512 qs_scf_new_mos 108 7.5 0.001 0.001 15.457 15.470 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.457 15.469 ot_scf_mini 108 9.5 0.002 0.002 14.703 14.713 multiply_cannon 2286 13.5 0.194 0.198 13.808 14.590 multiply_cannon_loop 2286 14.5 0.856 0.907 13.032 13.848 ot_mini 108 10.5 0.001 0.001 9.102 9.120 qs_ot_get_derivative 108 11.5 0.001 0.001 7.604 7.615 multiply_cannon_multrec 18288 15.5 1.889 2.902 7.038 7.422 rebuild_ks_matrix 119 8.3 0.000 0.000 6.361 6.380 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.361 6.379 dbcsr_mm_accdrv_process 38222 16.0 4.928 5.817 5.055 5.881 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.605 5.621 sum_up_and_integrate 119 10.3 0.031 0.032 3.934 3.939 integrate_v_rspace 119 11.3 0.003 0.003 3.903 3.912 mp_waitall_1 158411 16.6 2.629 3.836 2.629 3.836 init_scf_run 11 5.9 0.000 0.001 3.585 3.585 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.585 3.585 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.883 3.492 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.462 3.471 calculate_rho_elec 119 8.7 0.031 0.032 3.461 3.470 qs_ot_get_p 119 10.4 0.001 0.001 3.358 3.382 rs_pw_transfer 974 11.9 0.009 0.010 2.338 2.576 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.490 2.543 init_scf_loop 11 6.9 0.000 0.000 2.431 2.431 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.026 2.359 apply_single 119 13.6 0.000 0.000 2.026 2.359 calculate_first_density_matrix 1 7.0 0.000 0.000 2.340 2.341 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.240 2.247 density_rs2pw 119 9.7 0.004 0.004 1.948 2.196 make_m2s 4572 13.5 0.044 0.046 1.828 1.983 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.945 1.946 calculate_dm_sparse 119 9.5 0.000 0.001 1.914 1.921 pw_transfer 1439 11.6 0.065 0.069 1.890 1.899 make_images 4572 14.5 0.194 0.206 1.743 1.895 grid_integrate_task_list 119 12.3 1.810 1.891 1.810 1.891 acc_transpose_blocks 18288 15.5 0.078 0.080 1.698 1.815 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.797 1.809 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.751 1.752 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.704 1.715 cp_fm_diag_elpa_base 50 14.0 1.680 1.694 1.702 1.713 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.705 1.713 potential_pw2rs 119 12.3 0.007 0.008 1.685 1.690 prepare_preconditioner 11 7.9 0.000 0.000 1.645 1.649 make_preconditioner 11 8.9 0.000 0.000 1.645 1.649 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.608 1.614 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.502 1.585 mp_sum_l 7287 12.8 1.068 1.492 1.068 1.492 ot_diis_step 108 11.5 0.011 0.011 1.482 1.483 fft_wrap_pw1pw2_140 487 13.2 0.257 0.262 1.446 1.457 grid_collocate_task_list 119 9.7 1.245 1.384 1.245 1.384 fft3d_ps 1201 14.6 0.528 0.544 1.280 1.291 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.259 multiply_cannon_sync_h2d 18288 15.5 1.033 1.224 1.033 1.224 wfi_extrapolate 11 7.9 0.001 0.001 1.190 1.190 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.067 1.070 make_images_data 4572 15.5 0.047 0.051 0.787 0.970 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.942 0.959 mp_waitany 9880 13.7 0.634 0.881 0.634 0.881 acc_transpose_blocks_kernels 18288 16.5 0.216 0.224 0.864 0.877 rs_pw_transfer_RS2PW_140 130 11.5 0.122 0.181 0.630 0.874 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.676 0.874 acc_transpose_blocks_sync 54864 16.5 0.736 0.850 0.736 0.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.826 0.829 jit_kernel_multiply 4 15.5 0.068 0.791 0.068 0.791 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.749 mp_alltoall_d11v 2130 13.8 0.648 0.743 0.648 0.743 cp_fm_cholesky_invert 11 10.9 0.698 0.702 0.698 0.702 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.638 0.689 mp_alltoall_z22v 1201 16.6 0.608 0.678 0.608 0.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.870000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.454545, yerr=1.776802 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 558.665728E+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 0.019 0.034 36.936 36.940 qs_mol_dyn_low 1 2.0 0.003 0.004 36.581 36.653 qs_forces 11 3.9 0.003 0.004 36.519 36.520 qs_energies 11 4.9 0.003 0.006 34.755 34.762 scf_env_do_scf 11 5.9 0.001 0.002 29.653 29.655 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 26.219 26.220 dbcsr_multiply_generic 2286 12.5 0.110 0.113 19.717 19.821 velocity_verlet 10 3.0 0.002 0.002 18.717 18.719 qs_scf_new_mos 108 7.5 0.001 0.001 17.746 17.798 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.745 17.797 ot_scf_mini 108 9.5 0.003 0.003 16.717 16.766 multiply_cannon 2286 13.5 0.217 0.224 15.962 16.472 multiply_cannon_loop 2286 14.5 1.515 1.613 15.036 15.366 ot_mini 108 10.5 0.001 0.001 10.252 10.313 multiply_cannon_multrec 27432 15.5 2.453 3.115 8.992 9.251 qs_ot_get_derivative 108 11.5 0.001 0.001 8.379 8.432 dbcsr_mm_accdrv_process 47916 15.9 6.032 7.640 6.436 7.770 rebuild_ks_matrix 119 8.3 0.000 0.000 6.636 6.679 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.635 6.679 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.865 5.905 sum_up_and_integrate 119 10.3 0.035 0.037 3.806 3.817 integrate_v_rspace 119 11.3 0.003 0.003 3.771 3.782 qs_ot_get_p 119 10.4 0.001 0.002 3.649 3.724 init_scf_run 11 5.9 0.000 0.001 3.720 3.720 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.720 3.720 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.548 3.583 calculate_rho_elec 119 8.7 0.040 0.046 3.548 3.583 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.054 3.505 init_scf_loop 11 6.9 0.002 0.005 3.414 3.416 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.160 2.583 apply_single 119 13.6 0.000 0.000 2.159 2.583 prepare_preconditioner 11 7.9 0.000 0.000 2.535 2.542 make_preconditioner 11 8.9 0.000 0.001 2.535 2.542 acc_transpose_blocks 27432 15.5 0.117 0.120 2.380 2.517 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.145 2.471 make_m2s 4572 13.5 0.054 0.056 2.269 2.372 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.304 2.331 calculate_first_density_matrix 1 7.0 0.001 0.002 2.312 2.315 make_images 4572 14.5 0.273 0.331 2.161 2.262 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.230 2.241 mp_waitall_1 137007 16.6 1.662 2.232 1.662 2.232 rs_pw_transfer 974 11.9 0.009 0.009 1.998 2.203 calculate_dm_sparse 119 9.5 0.000 0.000 2.132 2.190 density_rs2pw 119 9.7 0.004 0.004 1.925 2.115 pw_transfer 1439 11.6 0.066 0.070 2.001 2.036 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.907 1.948 grid_integrate_task_list 119 12.3 1.819 1.931 1.819 1.931 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.883 1.886 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.829 1.830 ot_diis_step 108 11.5 0.012 0.012 1.825 1.825 mp_sum_l 7287 12.8 1.068 1.763 1.068 1.763 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.690 1.703 fft_wrap_pw1pw2_140 487 13.2 0.291 0.307 1.574 1.617 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.559 1.568 cp_fm_diag_elpa_base 50 14.0 1.524 1.542 1.556 1.566 potential_pw2rs 119 12.3 0.008 0.010 1.550 1.555 acc_transpose_blocks_sync 82296 16.5 1.410 1.534 1.410 1.534 grid_collocate_task_list 119 9.7 1.249 1.370 1.249 1.370 fft3d_ps 1201 14.6 0.555 0.603 1.337 1.363 wfi_extrapolate 11 7.9 0.001 0.001 1.352 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.280 1.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.231 1.242 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.693 1.218 cp_fm_upper_to_full 72 14.2 0.811 1.156 0.811 1.156 jit_kernel_multiply 6 16.8 0.338 1.151 0.338 1.151 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.114 1.115 dbcsr_complete_redistribute 329 12.2 0.131 0.165 0.786 1.060 make_images_data 4572 15.5 0.048 0.052 0.826 0.933 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.758 0.916 mp_alltoall_d11v 2130 13.8 0.779 0.908 0.779 0.908 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 0.798 0.876 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.861 0.866 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.577 0.843 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.824 0.840 cp_fm_cholesky_invert 11 10.9 0.749 0.752 0.749 0.752 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.940000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.909091, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 614.494208E+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 0.039 0.046 29.240 29.241 qs_mol_dyn_low 1 2.0 0.003 0.004 28.948 28.956 qs_forces 11 3.9 0.002 0.003 28.887 28.887 qs_energies 11 4.9 0.002 0.002 27.156 27.158 scf_env_do_scf 11 5.9 0.000 0.001 22.134 22.135 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.676 19.677 velocity_verlet 10 3.0 0.002 0.002 14.806 14.809 dbcsr_multiply_generic 2286 12.5 0.092 0.097 13.366 13.441 qs_scf_new_mos 108 7.5 0.001 0.001 11.709 11.740 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.709 11.739 multiply_cannon 2286 13.5 0.222 0.229 10.826 11.250 ot_scf_mini 108 9.5 0.002 0.002 11.008 11.036 multiply_cannon_loop 2286 14.5 0.649 0.669 9.940 10.103 multiply_cannon_multrec 9144 15.5 1.769 1.958 6.215 6.442 ot_mini 108 10.5 0.001 0.001 6.371 6.404 rebuild_ks_matrix 119 8.3 0.000 0.000 5.979 6.001 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.979 6.001 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.315 5.334 qs_ot_get_derivative 108 11.5 0.001 0.001 5.085 5.114 dbcsr_mm_accdrv_process 12550 15.8 3.623 4.338 4.335 4.428 sum_up_and_integrate 119 10.3 0.037 0.041 3.647 3.652 integrate_v_rspace 119 11.3 0.003 0.003 3.610 3.615 init_scf_run 11 5.9 0.000 0.001 3.589 3.589 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.588 3.588 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.528 3.534 calculate_rho_elec 119 8.7 0.060 0.061 3.528 3.533 qs_ot_get_p 119 10.4 0.001 0.001 2.776 2.811 calculate_first_density_matrix 1 7.0 0.000 0.000 2.445 2.445 init_scf_loop 11 6.9 0.000 0.000 2.439 2.440 pw_transfer 1439 11.6 0.066 0.069 2.036 2.045 density_rs2pw 119 9.7 0.004 0.004 1.822 1.956 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.942 1.953 grid_integrate_task_list 119 12.3 1.850 1.949 1.850 1.949 make_m2s 4572 13.5 0.034 0.035 1.783 1.895 calculate_dm_sparse 119 9.5 0.000 0.000 1.860 1.878 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.824 1.826 make_images 4572 14.5 0.269 0.300 1.694 1.806 mp_waitall_1 115863 16.7 1.286 1.805 1.286 1.805 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.782 1.803 rs_pw_transfer 974 11.9 0.008 0.008 1.651 1.783 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.782 1.783 prepare_preconditioner 11 7.9 0.000 0.000 1.691 1.697 make_preconditioner 11 8.9 0.000 0.000 1.691 1.697 acc_transpose_blocks 9144 15.5 0.041 0.044 1.661 1.686 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.628 1.636 jit_kernel_multiply 8 16.1 0.672 1.635 0.672 1.635 fft_wrap_pw1pw2_140 487 13.2 0.367 0.377 1.602 1.615 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.582 1.608 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.582 1.582 grid_collocate_task_list 119 9.7 1.298 1.424 1.298 1.424 potential_pw2rs 119 12.3 0.010 0.011 1.374 1.378 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.337 1.350 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.308 1.316 cp_fm_diag_elpa_base 50 14.0 1.281 1.298 1.306 1.314 fft3d_ps 1201 14.6 0.559 0.572 1.271 1.280 ot_diis_step 108 11.5 0.012 0.013 1.275 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.256 1.262 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.214 1.241 apply_single 119 13.6 0.000 0.000 1.214 1.241 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.222 1.222 wfi_extrapolate 11 7.9 0.001 0.001 1.090 1.091 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.763 0.934 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.872 0.926 make_images_data 4572 15.5 0.042 0.045 0.757 0.887 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.873 0.878 mp_alltoall_d11v 2130 13.8 0.771 0.874 0.771 0.874 cp_fm_cholesky_invert 11 10.9 0.841 0.844 0.841 0.844 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.812 0.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.787 0.789 jit_kernel_transpose 5 15.6 0.756 0.762 0.756 0.762 acc_transpose_blocks_sync 27432 16.5 0.731 0.759 0.731 0.759 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.668 0.720 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.327 0.672 mp_alltoall_z22v 1201 16.6 0.587 0.615 0.587 0.615 mp_allgather_i34 2286 14.5 0.205 0.601 0.205 0.601 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.241000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=578.636364, yerr=6.540402 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 770.027520E+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 0.013 0.033 42.963 42.964 qs_mol_dyn_low 1 2.0 0.003 0.004 42.750 42.758 qs_forces 11 3.9 0.002 0.002 42.650 42.651 qs_energies 11 4.9 0.001 0.001 40.645 40.648 scf_env_do_scf 11 5.9 0.001 0.001 34.975 34.975 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 27.094 27.095 velocity_verlet 10 3.0 0.002 0.002 24.297 24.307 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.065 19.288 qs_scf_new_mos 108 7.5 0.001 0.001 17.314 17.416 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.313 17.415 ot_scf_mini 108 9.5 0.002 0.002 16.160 16.268 multiply_cannon 2286 13.5 0.298 0.307 15.144 16.143 multiply_cannon_loop 2286 14.5 0.879 0.906 13.891 14.930 ot_mini 108 10.5 0.001 0.001 9.875 9.998 multiply_cannon_multrec 9144 15.5 3.441 4.819 8.866 8.943 qs_ot_get_derivative 108 11.5 0.001 0.001 7.814 7.921 init_scf_loop 11 6.9 0.000 0.000 7.854 7.857 rebuild_ks_matrix 119 8.3 0.000 0.000 7.317 7.467 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.317 7.466 prepare_preconditioner 11 7.9 0.000 0.000 6.873 6.888 make_preconditioner 11 8.9 0.000 0.000 6.873 6.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.395 6.770 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.595 6.731 dbcsr_mm_accdrv_process 12550 15.8 4.532 6.185 5.288 6.551 cp_fm_upper_to_full 72 14.2 3.245 4.670 3.245 4.670 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.257 4.260 calculate_rho_elec 119 8.7 0.118 0.121 4.256 4.259 sum_up_and_integrate 119 10.3 0.065 0.066 3.986 3.993 integrate_v_rspace 119 11.3 0.004 0.004 3.922 3.928 init_scf_run 11 5.9 0.000 0.001 3.629 3.629 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.629 3.629 qs_ot_get_p 119 10.4 0.001 0.001 3.351 3.497 mp_waitall_1 94719 16.7 2.264 3.289 2.264 3.289 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.863 3.276 dbcsr_complete_redistribute 329 12.2 0.288 0.293 2.005 2.836 pw_transfer 1439 11.6 0.069 0.069 2.647 2.652 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.548 2.554 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.708 2.541 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.215 2.540 apply_single 119 13.6 0.000 0.000 2.214 2.540 make_m2s 4572 13.5 0.038 0.038 2.340 2.494 make_images 4572 14.5 0.353 0.385 2.218 2.372 mp_alltoall_i22 627 13.8 1.474 2.322 1.474 2.322 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.473 2.299 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.338 2.280 calculate_dm_sparse 119 9.5 0.000 0.000 2.254 2.269 fft_wrap_pw1pw2_140 487 13.2 0.619 0.623 2.154 2.159 density_rs2pw 119 9.7 0.004 0.004 2.145 2.157 calculate_first_density_matrix 1 7.0 0.000 0.000 2.151 2.152 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.053 2.107 grid_integrate_task_list 119 12.3 2.075 2.088 2.075 2.088 ot_diis_step 108 11.5 0.014 0.015 2.033 2.034 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.966 1.969 mp_sum_l 7287 12.8 1.035 1.872 1.035 1.872 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.868 1.869 acc_transpose_blocks 9144 15.5 0.044 0.044 1.832 1.867 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.763 1.764 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.591 1.611 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.609 1.610 fft3d_ps 1201 14.6 0.594 0.603 1.561 1.566 grid_collocate_task_list 119 9.7 1.520 1.531 1.520 1.531 rs_pw_transfer 974 11.9 0.009 0.009 1.435 1.462 wfi_extrapolate 11 7.9 0.001 0.001 1.410 1.410 cp_fm_cholesky_invert 11 10.9 1.404 1.407 1.404 1.407 potential_pw2rs 119 12.3 0.014 0.014 1.363 1.365 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.320 1.340 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.332 1.332 cp_fm_diag_elpa_base 50 14.0 1.184 1.238 1.331 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.263 1.268 hybrid_alltoall_any 4725 16.4 0.090 0.151 1.047 1.241 acc_transpose_blocks_sync 27432 16.5 1.125 1.168 1.125 1.168 make_images_data 4572 15.5 0.046 0.048 0.975 1.167 mp_alltoall_d11v 2130 13.8 1.076 1.114 1.076 1.114 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.091 1.107 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.996 1.027 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.934 0.948 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.942 generate_qs_task_list 11 8.9 0.368 0.387 0.929 0.942 jit_kernel_multiply 5 15.5 0.727 0.875 0.727 0.875 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.964000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=717.545455, yerr=17.567344 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 499.982336E+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 2213343. 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 0.011 0.029 82.456 82.456 qs_mol_dyn_low 1 2.0 0.003 0.004 82.210 82.220 qs_forces 11 3.9 0.003 0.003 82.143 82.145 qs_energies 11 4.9 0.001 0.002 79.260 79.287 scf_env_do_scf 11 5.9 0.000 0.001 70.436 70.439 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.967 64.968 dbcsr_multiply_generic 2055 12.4 0.105 0.107 51.370 51.752 qs_scf_new_mos 99 7.5 0.000 0.001 47.580 47.704 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.579 47.704 ot_scf_mini 99 9.5 0.002 0.002 45.149 45.278 multiply_cannon 2055 13.4 0.185 0.189 42.840 43.804 velocity_verlet 10 3.0 0.001 0.001 43.775 43.776 multiply_cannon_loop 2055 14.4 1.802 1.842 41.912 42.903 ot_mini 99 10.5 0.001 0.001 27.009 27.122 qs_ot_get_derivative 99 11.5 0.001 0.001 20.155 20.279 multiply_cannon_multrec 49320 15.4 11.356 12.078 17.318 17.913 rebuild_ks_matrix 110 8.3 0.000 0.000 14.545 14.793 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.544 14.792 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.738 12.965 mp_waitall_1 220248 16.4 11.088 12.361 11.088 12.361 multiply_cannon_sync_h2d 49320 15.4 9.573 10.204 9.573 10.204 qs_ot_get_p 110 10.4 0.001 0.001 9.675 9.812 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.889 8.450 multiply_cannon_metrocomm3 49320 15.4 0.084 0.089 6.816 8.215 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.210 7.639 apply_single 110 13.6 0.000 0.001 7.210 7.639 sum_up_and_integrate 110 10.3 0.036 0.043 7.058 7.073 integrate_v_rspace 110 11.3 0.003 0.004 7.021 7.045 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.689 6.857 calculate_rho_elec 110 8.6 0.021 0.026 6.688 6.856 init_scf_run 11 5.9 0.000 0.001 6.775 6.775 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.775 6.775 ot_diis_step 99 11.5 0.005 0.006 6.608 6.608 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.415 6.443 dbcsr_mm_accdrv_process 87628 16.1 3.019 3.105 5.832 6.139 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.628 5.628 init_scf_loop 11 6.9 0.000 0.000 5.443 5.444 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.307 5.376 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.068 5.089 cp_fm_diag_elpa_base 48 14.0 5.056 5.078 5.066 5.087 mp_sum_l 6594 12.7 4.202 4.862 4.202 4.862 rs_pw_transfer 902 11.9 0.012 0.013 3.623 4.600 density_rs2pw 110 9.6 0.004 0.005 3.361 4.352 wfi_extrapolate 11 7.9 0.001 0.001 4.034 4.035 make_m2s 4110 13.4 0.060 0.065 3.868 3.972 calculate_dm_sparse 110 9.5 0.001 0.001 3.823 3.931 make_images 4110 14.4 0.177 0.189 3.772 3.882 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.495 3.700 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.543 3.548 grid_integrate_task_list 110 12.3 3.274 3.440 3.274 3.440 prepare_preconditioner 11 7.9 0.000 0.000 3.251 3.270 make_preconditioner 11 8.9 0.000 0.000 3.251 3.270 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.197 3.248 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.205 3.248 pw_transfer 1331 11.6 0.056 0.065 3.087 3.163 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.031 3.076 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.998 3.075 mp_waitany 14300 13.8 1.831 2.854 1.831 2.854 acc_transpose_blocks 49320 15.4 0.211 0.218 2.588 2.680 fft_wrap_pw1pw2_140 451 13.1 0.457 0.506 2.569 2.653 calculate_first_density_matrix 1 7.0 0.000 0.000 2.611 2.630 mp_alltoall_d11v 2046 13.8 2.101 2.599 2.101 2.599 potential_pw2rs 110 12.3 0.006 0.007 2.568 2.584 jit_kernel_multiply 13 15.9 2.535 2.581 2.535 2.581 grid_collocate_task_list 110 9.6 2.156 2.409 2.156 2.409 fft3d_ps 1111 14.6 0.781 0.870 2.185 2.237 mp_sum_d 3889 11.9 1.447 1.986 1.447 1.986 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.936 1.960 make_images_data 4110 15.4 0.045 0.048 1.771 1.903 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.177 0.930 1.899 hybrid_alltoall_any 4261 16.3 0.086 0.485 1.537 1.789 cp_fm_cholesky_invert 11 10.9 1.755 1.759 1.755 1.759 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.682 1.711 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.456000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.454545, yerr=2.104698 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 591.884288E+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 3385705. 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 0.021 0.038 69.244 69.246 qs_mol_dyn_low 1 2.0 0.003 0.005 68.941 68.951 qs_forces 11 3.9 0.005 0.009 68.852 68.854 qs_energies 11 4.9 0.002 0.006 65.481 65.488 scf_env_do_scf 11 5.9 0.001 0.001 56.888 56.891 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.353 49.354 dbcsr_multiply_generic 2055 12.4 0.116 0.120 37.765 37.920 velocity_verlet 10 3.0 0.001 0.002 36.083 36.085 qs_scf_new_mos 99 7.5 0.001 0.001 33.028 33.140 qs_scf_loop_do_ot 99 8.5 0.001 0.004 33.027 33.140 multiply_cannon 2055 13.4 0.223 0.245 31.311 32.277 ot_scf_mini 99 9.5 0.003 0.004 31.370 31.474 multiply_cannon_loop 2055 14.4 1.163 1.192 30.193 31.031 ot_mini 99 10.5 0.001 0.001 18.264 18.366 multiply_cannon_multrec 24660 15.4 7.043 8.743 14.047 15.640 rebuild_ks_matrix 110 8.3 0.000 0.000 13.842 13.942 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.025 13.842 13.942 qs_ot_get_derivative 99 11.5 0.001 0.002 12.473 12.575 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.163 12.256 mp_waitall_1 176588 16.5 7.476 9.804 7.476 9.804 multiply_cannon_metrocomm3 24660 15.4 0.072 0.076 5.155 7.846 init_scf_loop 11 6.9 0.002 0.009 7.500 7.503 multiply_cannon_sync_h2d 24660 15.4 6.511 7.472 6.511 7.472 dbcsr_mm_accdrv_process 52282 16.1 5.407 6.230 6.834 7.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.452 7.113 apply_single 110 13.6 0.000 0.001 6.452 7.113 sum_up_and_integrate 110 10.3 0.053 0.061 6.617 6.628 integrate_v_rspace 110 11.3 0.003 0.004 6.564 6.577 qs_ot_get_p 110 10.4 0.001 0.002 6.460 6.574 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.178 6.189 calculate_rho_elec 110 8.6 0.040 0.048 6.178 6.188 init_scf_run 11 5.9 0.000 0.001 6.154 6.155 scf_env_initial_rho_setup 11 6.9 0.001 0.003 6.154 6.155 ot_diis_step 99 11.5 0.010 0.012 5.746 5.746 prepare_preconditioner 11 7.9 0.000 0.001 5.414 5.438 make_preconditioner 11 8.9 0.001 0.004 5.414 5.438 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.695 5.380 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.005 5.168 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.595 4.614 make_m2s 4110 13.4 0.058 0.062 4.151 4.461 make_images 4110 14.4 0.407 0.462 4.043 4.352 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.134 4.134 density_rs2pw 110 9.6 0.004 0.005 3.265 3.813 pw_transfer 1331 11.6 0.067 0.076 3.614 3.751 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.507 3.645 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.571 3.584 cp_fm_diag_elpa_base 48 14.0 3.523 3.536 3.568 3.581 rs_pw_transfer 902 11.9 0.012 0.014 2.977 3.539 wfi_extrapolate 11 7.9 0.001 0.002 3.498 3.498 grid_integrate_task_list 110 12.3 3.172 3.352 3.172 3.352 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.241 3.302 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.250 3.252 fft_wrap_pw1pw2_140 451 13.1 0.527 0.545 3.019 3.159 calculate_dm_sparse 110 9.5 0.001 0.001 2.955 2.988 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.923 2.957 fft3d_ps 1111 14.6 1.105 1.330 2.470 2.623 make_images_data 4110 15.4 0.049 0.054 2.254 2.608 calculate_first_density_matrix 1 7.0 0.001 0.005 2.555 2.558 hybrid_alltoall_any 4261 16.3 0.107 0.456 1.929 2.552 grid_collocate_task_list 110 9.6 2.100 2.541 2.100 2.541 cp_fm_cholesky_invert 11 10.9 2.506 2.513 2.506 2.513 potential_pw2rs 110 12.3 0.008 0.009 2.392 2.403 mp_sum_l 6594 12.7 1.684 2.213 1.684 2.213 jit_kernel_multiply 11 16.4 1.068 2.105 1.068 2.105 acc_transpose_blocks 24660 15.4 0.115 0.119 1.987 2.013 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.957 1.978 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.925 1.928 mp_alltoall_d11v 2046 13.8 1.687 1.925 1.687 1.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.837 1.848 mp_waitany 10164 13.8 1.272 1.788 1.272 1.788 multiply_cannon_metrocomm4 22605 15.4 0.080 0.084 0.744 1.591 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.219 1.022 1.585 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.534 1.548 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.490 mp_allgather_i34 2055 14.4 0.427 1.414 0.427 1.414 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.246000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.000000, yerr=7.211103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 667.668480E+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 0.023 0.039 60.349 60.350 qs_mol_dyn_low 1 2.0 0.003 0.003 60.005 60.015 qs_forces 11 3.9 0.003 0.005 59.940 59.941 qs_energies 11 4.9 0.021 0.155 56.677 56.728 scf_env_do_scf 11 5.9 0.001 0.001 48.311 48.312 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.888 39.889 velocity_verlet 10 3.0 0.001 0.002 32.387 32.388 dbcsr_multiply_generic 2055 12.4 0.106 0.110 28.341 28.615 qs_scf_new_mos 99 7.5 0.001 0.001 24.843 24.964 qs_scf_loop_do_ot 99 8.5 0.001 0.002 24.843 24.963 ot_scf_mini 99 9.5 0.002 0.004 23.601 23.739 multiply_cannon 2055 13.4 0.212 0.223 22.258 23.258 multiply_cannon_loop 2055 14.4 0.811 0.848 21.212 22.233 ot_mini 99 10.5 0.001 0.001 13.555 13.693 rebuild_ks_matrix 110 8.3 0.000 0.000 12.335 12.497 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.335 12.496 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.841 10.981 multiply_cannon_multrec 16440 15.4 3.672 4.814 9.817 10.854 qs_ot_get_derivative 99 11.5 0.001 0.001 9.174 9.312 mp_waitall_1 139946 16.5 6.691 9.277 6.691 9.277 init_scf_loop 11 6.9 0.002 0.012 8.390 8.391 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.297 6.864 prepare_preconditioner 11 7.9 0.000 0.001 6.612 6.627 make_preconditioner 11 8.9 0.000 0.003 6.612 6.627 sum_up_and_integrate 110 10.3 0.060 0.062 6.524 6.538 integrate_v_rspace 110 11.3 0.003 0.003 6.463 6.477 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.913 6.276 dbcsr_mm_accdrv_process 34862 16.1 5.335 5.738 5.990 6.143 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.048 6.062 calculate_rho_elec 110 8.6 0.059 0.059 6.047 6.061 init_scf_run 11 5.9 0.000 0.001 5.503 5.503 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.502 5.503 qs_ot_get_p 110 10.4 0.001 0.001 5.294 5.462 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.903 5.312 apply_single 110 13.6 0.000 0.000 4.902 5.311 density_rs2pw 110 9.6 0.004 0.005 3.081 4.373 ot_diis_step 99 11.5 0.010 0.011 4.350 4.350 make_m2s 4110 13.4 0.050 0.051 4.019 4.303 make_images 4110 14.4 0.398 0.522 3.906 4.190 rs_pw_transfer 902 11.9 0.010 0.011 2.668 3.926 multiply_cannon_sync_h2d 16440 15.4 3.219 3.864 3.219 3.864 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.146 3.833 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.706 3.710 pw_transfer 1331 11.6 0.066 0.075 3.635 3.647 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.527 3.543 grid_integrate_task_list 110 12.3 3.174 3.429 3.174 3.429 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.341 3.342 fft_wrap_pw1pw2_140 451 13.1 0.645 0.651 3.063 3.079 wfi_extrapolate 11 7.9 0.001 0.001 2.935 2.935 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.817 2.827 cp_fm_diag_elpa_base 48 14.0 2.750 2.779 2.816 2.826 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.740 2.741 make_images_data 4110 15.4 0.045 0.051 2.231 2.606 cp_fm_cholesky_invert 11 10.9 2.576 2.582 2.576 2.582 hybrid_alltoall_any 4261 16.3 0.110 0.385 2.007 2.549 calculate_dm_sparse 110 9.5 0.001 0.001 2.511 2.540 mp_waitany 17072 13.8 1.232 2.525 1.232 2.525 grid_collocate_task_list 110 9.6 2.120 2.505 2.120 2.505 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.887 2.482 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.424 2.479 calculate_first_density_matrix 1 7.0 0.000 0.002 2.475 2.476 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.394 2.467 mp_irecv_dv 48980 15.7 0.813 2.352 0.813 2.352 fft3d_ps 1111 14.6 1.091 1.106 2.340 2.349 mp_alltoall_d11v 2046 13.8 1.794 2.290 1.794 2.290 potential_pw2rs 110 12.3 0.011 0.011 2.248 2.255 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.180 0.944 2.198 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.009 2.010 mp_sum_l 6594 12.7 1.449 2.002 1.449 2.002 dbcsr_complete_redistribute 325 12.2 0.330 0.360 1.429 1.861 cp_fm_upper_to_full 70 14.2 1.375 1.762 1.375 1.762 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.690 1.708 acc_transpose_blocks 16440 15.4 0.079 0.083 1.591 1.657 cp_fm_cholesky_decompose 22 10.9 1.505 1.528 1.505 1.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.373 1.474 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.454 1.466 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.984 1.422 rs_gather_matrices 110 12.3 0.233 0.261 0.963 1.413 mp_allgather_i34 2055 14.4 0.360 1.316 0.360 1.316 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.270 1.281 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.350000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.181818, yerr=9.842562 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 738.992128E+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 0.012 0.028 65.520 65.520 qs_mol_dyn_low 1 2.0 0.003 0.004 65.303 65.312 qs_forces 11 3.9 0.003 0.003 65.238 65.239 qs_energies 11 4.9 0.001 0.002 61.807 61.810 scf_env_do_scf 11 5.9 0.000 0.001 53.529 53.531 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.079 42.079 velocity_verlet 10 3.0 0.002 0.002 37.117 37.119 dbcsr_multiply_generic 2055 12.4 0.113 0.120 30.388 30.585 qs_scf_new_mos 99 7.5 0.001 0.001 27.095 27.179 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.095 27.178 ot_scf_mini 99 9.5 0.002 0.003 25.420 25.515 multiply_cannon 2055 13.4 0.237 0.255 23.493 24.466 multiply_cannon_loop 2055 14.4 1.393 1.481 22.108 22.776 ot_mini 99 10.5 0.001 0.001 14.633 14.738 multiply_cannon_multrec 24660 15.4 4.110 6.749 13.076 14.267 rebuild_ks_matrix 110 8.3 0.000 0.000 12.163 12.264 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.162 12.264 init_scf_loop 11 6.9 0.000 0.000 11.410 11.411 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.719 10.810 qs_ot_get_derivative 99 11.5 0.001 0.001 10.465 10.555 dbcsr_mm_accdrv_process 52304 16.0 7.770 9.035 8.808 9.743 prepare_preconditioner 11 7.9 0.000 0.000 9.678 9.692 make_preconditioner 11 8.9 0.000 0.000 9.678 9.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.915 9.368 sum_up_and_integrate 110 10.3 0.067 0.071 6.483 6.494 integrate_v_rspace 110 11.3 0.003 0.003 6.416 6.430 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.097 6.109 calculate_rho_elec 110 8.6 0.078 0.082 6.097 6.109 mp_waitall_1 121746 16.5 4.030 5.998 4.030 5.998 qs_ot_get_p 110 10.4 0.001 0.001 5.713 5.864 make_m2s 4110 13.4 0.059 0.062 5.296 5.633 init_scf_run 11 5.9 0.000 0.001 5.548 5.548 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.548 5.548 make_images 4110 14.4 0.580 0.701 5.156 5.489 cp_fm_upper_to_full 70 14.2 3.324 4.822 3.324 4.822 ot_diis_step 99 11.5 0.011 0.011 4.128 4.128 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.050 4.123 apply_single 110 13.6 0.000 0.000 4.050 4.123 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.897 3.915 dbcsr_complete_redistribute 325 12.2 0.424 0.471 2.627 3.755 pw_transfer 1331 11.6 0.066 0.076 3.714 3.744 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.607 3.641 density_rs2pw 110 9.6 0.004 0.004 2.995 3.519 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.461 3.503 grid_integrate_task_list 110 12.3 3.264 3.435 3.264 3.435 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.307 3.359 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.336 3.337 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.090 3.200 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.402 3.167 fft_wrap_pw1pw2_140 451 13.1 0.674 0.696 3.111 3.150 calculate_dm_sparse 110 9.5 0.001 0.001 2.992 3.028 wfi_extrapolate 11 7.9 0.001 0.001 2.967 2.967 hybrid_alltoall_any 4261 16.3 0.124 0.464 2.245 2.926 make_images_data 4110 15.4 0.048 0.052 2.577 2.899 rs_pw_transfer 902 11.9 0.010 0.011 2.327 2.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.849 2.850 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.754 2.849 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.809 2.818 cp_fm_diag_elpa_base 48 14.0 2.663 2.721 2.807 2.817 mp_alltoall_i22 605 13.7 1.637 2.796 1.637 2.796 cp_fm_cholesky_invert 11 10.9 2.568 2.576 2.568 2.576 acc_transpose_blocks 24660 15.4 0.109 0.112 2.381 2.561 multiply_cannon_sync_h2d 24660 15.4 2.363 2.553 2.363 2.553 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.509 2.540 calculate_first_density_matrix 1 7.0 0.000 0.000 2.482 2.486 grid_collocate_task_list 110 9.6 2.221 2.471 2.221 2.471 fft3d_ps 1111 14.6 1.082 1.113 2.360 2.375 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.240 2.241 potential_pw2rs 110 12.3 0.012 0.013 2.127 2.137 mp_alltoall_d11v 2046 13.8 1.707 1.941 1.707 1.941 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.782 1.817 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.704 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.686 1.696 jit_kernel_multiply 9 16.0 0.695 1.646 0.695 1.646 cp_fm_cholesky_decompose 22 10.9 1.591 1.639 1.591 1.639 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.560 1.579 mp_waitany 13376 13.8 1.043 1.553 1.043 1.553 acc_transpose_blocks_sync 73980 16.4 1.378 1.550 1.378 1.550 mp_sum_l 6594 12.7 0.912 1.531 0.912 1.531 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.858 1.512 mp_irecv_dv 62702 16.1 0.753 1.430 0.753 1.430 mp_allgather_i34 2055 14.4 0.465 1.405 0.465 1.405 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.177 0.806 1.342 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.520000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.636364, yerr=11.072265 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 850.075648E+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 0.015 0.031 56.084 56.085 qs_mol_dyn_low 1 2.0 0.003 0.003 55.847 55.859 qs_forces 11 3.9 0.003 0.003 55.780 55.781 qs_energies 11 4.9 0.001 0.001 52.040 52.045 scf_env_do_scf 11 5.9 0.000 0.001 43.739 43.740 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.988 35.989 velocity_verlet 10 3.0 0.002 0.002 31.541 31.544 dbcsr_multiply_generic 2055 12.4 0.105 0.110 23.308 23.450 qs_scf_new_mos 99 7.5 0.001 0.001 20.888 20.950 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.888 20.950 ot_scf_mini 99 9.5 0.002 0.002 19.638 19.699 multiply_cannon 2055 13.4 0.236 0.249 17.733 19.067 multiply_cannon_loop 2055 14.4 0.602 0.632 16.478 16.746 rebuild_ks_matrix 110 8.3 0.000 0.000 11.956 12.009 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.956 12.008 ot_mini 99 10.5 0.001 0.001 10.834 10.886 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.603 10.649 multiply_cannon_multrec 8220 15.4 3.168 4.508 7.586 8.811 mp_waitall_1 103326 16.6 5.965 7.725 5.965 7.725 init_scf_loop 11 6.9 0.000 0.000 7.704 7.705 qs_ot_get_derivative 99 11.5 0.001 0.001 7.085 7.143 sum_up_and_integrate 110 10.3 0.080 0.082 6.561 6.574 integrate_v_rspace 110 11.3 0.003 0.003 6.481 6.492 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.329 6.345 calculate_rho_elec 110 8.6 0.115 0.115 6.329 6.344 prepare_preconditioner 11 7.9 0.000 0.000 6.027 6.038 make_preconditioner 11 8.9 0.000 0.000 6.027 6.038 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.603 5.676 dbcsr_mm_accdrv_process 17442 15.9 3.117 4.131 4.278 5.194 init_scf_run 11 5.9 0.000 0.001 5.164 5.164 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.164 5.164 qs_ot_get_p 110 10.4 0.001 0.001 4.844 4.909 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.165 4.578 make_m2s 4110 13.4 0.039 0.040 4.213 4.472 make_images 4110 14.4 0.649 0.711 4.084 4.339 pw_transfer 1331 11.6 0.066 0.072 3.938 3.945 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.830 3.841 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.776 3.810 apply_single 110 13.6 0.000 0.000 3.776 3.810 ot_diis_step 99 11.5 0.012 0.012 3.728 3.728 grid_integrate_task_list 110 12.3 3.380 3.548 3.380 3.548 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.479 3.482 density_rs2pw 110 9.6 0.004 0.004 3.038 3.413 fft_wrap_pw1pw2_140 451 13.1 0.838 0.849 3.308 3.325 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.139 3.140 cp_fm_cholesky_invert 11 10.9 2.887 2.891 2.887 2.891 wfi_extrapolate 11 7.9 0.001 0.001 2.735 2.735 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.681 2.682 hybrid_alltoall_any 4261 16.3 0.202 0.861 2.249 2.678 rs_pw_transfer 902 11.9 0.010 0.010 2.199 2.604 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.573 2.581 cp_fm_diag_elpa_base 48 14.0 2.516 2.540 2.571 2.579 grid_collocate_task_list 110 9.6 2.315 2.571 2.315 2.571 make_images_data 4110 15.4 0.041 0.046 2.242 2.570 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.523 2.525 calculate_dm_sparse 110 9.5 0.001 0.001 2.475 2.518 multiply_cannon_sync_h2d 8220 15.4 2.336 2.508 2.336 2.508 fft3d_ps 1111 14.6 1.134 1.152 2.369 2.385 calculate_first_density_matrix 1 7.0 0.000 0.000 2.326 2.328 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.163 2.183 potential_pw2rs 110 12.3 0.015 0.015 2.072 2.077 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.026 2.069 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.782 2.017 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.933 1.960 mp_alltoall_d11v 2046 13.8 1.716 1.960 1.716 1.960 cp_fm_cholesky_decompose 22 10.9 1.686 1.724 1.686 1.724 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.683 1.690 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.507 1.630 dbcsr_complete_redistribute 325 12.2 0.568 0.596 1.451 1.550 mp_allgather_i34 2055 14.4 0.427 1.499 0.427 1.499 mp_waitany 9240 13.8 1.063 1.485 1.063 1.485 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.430 1.444 acc_transpose_blocks 8220 15.4 0.039 0.040 1.361 1.407 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.478 1.404 mp_irecv_dv 24056 15.7 0.451 1.357 0.451 1.357 qs_create_task_list 11 7.9 0.000 0.001 1.211 1.317 generate_qs_task_list 11 8.9 0.375 0.442 1.210 1.316 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.216 1.248 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.736 1.244 rs_pw_transfer_RS2PW_140 121 11.5 0.179 0.183 0.815 1.225 jit_kernel_multiply 7 15.5 0.854 1.214 0.854 1.214 rs_gather_matrices 110 12.3 0.328 0.369 0.940 1.159 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.085000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=805.272727, yerr=8.389289 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 1.438183E+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 0.036 0.042 88.436 88.436 qs_mol_dyn_low 1 2.0 0.003 0.004 88.119 88.129 qs_forces 11 3.9 0.003 0.003 88.051 88.052 qs_energies 11 4.9 0.001 0.002 83.794 83.796 scf_env_do_scf 11 5.9 0.001 0.001 73.737 73.737 velocity_verlet 10 3.0 0.002 0.002 56.403 56.409 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.336 45.338 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.618 29.665 init_scf_loop 11 6.9 0.000 0.000 28.329 28.333 qs_scf_new_mos 99 7.5 0.001 0.001 26.986 27.022 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.985 27.021 prepare_preconditioner 11 7.9 0.000 0.000 26.279 26.286 make_preconditioner 11 8.9 0.000 0.000 26.279 26.286 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.463 25.765 ot_scf_mini 99 9.5 0.002 0.002 25.174 25.202 multiply_cannon 2055 13.4 0.328 0.351 22.375 23.042 multiply_cannon_loop 2055 14.4 0.835 0.856 20.594 21.016 cp_fm_upper_to_full 70 14.2 12.765 18.314 12.765 18.314 rebuild_ks_matrix 110 8.3 0.000 0.001 14.245 14.281 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.245 14.281 ot_mini 99 10.5 0.001 0.001 14.164 14.190 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.876 12.909 dbcsr_complete_redistribute 325 12.2 1.017 1.043 7.384 10.531 multiply_cannon_multrec 8220 15.4 4.046 4.216 9.722 9.839 qs_ot_get_derivative 99 11.5 0.001 0.001 9.494 9.526 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.361 9.520 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.800 8.917 mp_alltoall_i22 605 13.7 5.426 8.604 5.426 8.604 mp_waitall_1 84994 16.7 7.705 8.423 7.705 8.423 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.734 7.773 calculate_rho_elec 110 8.6 0.226 0.227 7.733 7.772 sum_up_and_integrate 110 10.3 0.151 0.152 7.355 7.368 integrate_v_rspace 110 11.3 0.004 0.004 7.204 7.216 make_m2s 4110 13.4 0.044 0.044 5.529 6.016 make_images 4110 14.4 0.881 0.924 5.340 5.827 dbcsr_mm_accdrv_process 11614 15.7 3.886 4.144 5.529 5.752 init_scf_run 11 5.9 0.000 0.002 5.735 5.735 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.734 5.734 qs_ot_get_p 110 10.4 0.001 0.001 5.665 5.703 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.826 5.270 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.818 5.255 apply_single 110 13.6 0.000 0.000 4.818 5.255 cp_fm_cholesky_invert 11 10.9 5.215 5.219 5.215 5.219 pw_transfer 1331 11.6 0.075 0.076 4.999 5.007 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.882 4.890 ot_diis_step 99 11.5 0.015 0.015 4.648 4.648 fft_wrap_pw1pw2_140 451 13.1 1.338 1.347 4.261 4.274 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.100 4.107 density_rs2pw 110 9.6 0.004 0.004 3.717 3.742 hybrid_alltoall_any 4261 16.3 0.264 0.564 2.990 3.734 grid_integrate_task_list 110 12.3 3.696 3.734 3.696 3.734 qs_energies_init_hamiltonians 11 5.9 0.003 0.007 3.707 3.707 make_images_data 4110 15.4 0.044 0.048 2.996 3.615 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.580 3.581 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.000 3.456 wfi_extrapolate 11 7.9 0.001 0.001 3.348 3.349 calculate_dm_sparse 110 9.5 0.001 0.001 3.178 3.204 multiply_cannon_sync_h2d 8220 15.4 3.102 3.147 3.102 3.147 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.977 2.977 cp_fm_diag_elpa_base 48 14.0 2.437 2.628 2.974 2.975 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.894 2.901 fft3d_ps 1111 14.6 1.300 1.311 2.808 2.813 grid_collocate_task_list 110 9.6 2.687 2.744 2.687 2.744 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.644 2.662 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.402 2.415 potential_pw2rs 110 12.3 0.021 0.021 2.401 2.406 rs_pw_transfer 902 11.9 0.010 0.010 2.311 2.345 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.213 2.285 calculate_first_density_matrix 1 7.0 0.000 0.000 2.263 2.264 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.120 2.219 mp_alltoall_d11v 2046 13.8 1.964 2.057 1.964 2.057 cp_fm_cholesky_decompose 22 10.9 1.953 1.976 1.953 1.976 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.967 1.971 qs_create_task_list 11 7.9 0.009 0.010 1.896 1.946 generate_qs_task_list 11 8.9 0.731 0.791 1.887 1.936 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.765 1.800 acc_transpose_blocks 8220 15.4 0.040 0.041 1.749 1.793 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.436000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1272.363636, yerr=68.425504 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/15/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 1.103326E+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 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 631.984128E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57450. MP_Allreduce 11139 794. MP_Sync 87 MP_Alltoall 2242 2804056. MP_SendRecv 24510 18752. MP_ISendRecv 24510 18752. MP_Wait 42802 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.047 210.516 210.516 qs_mol_dyn_low 1 2.0 0.003 0.004 210.044 210.058 qs_forces 11 3.9 0.005 0.005 209.960 209.961 qs_energies 11 4.9 0.001 0.002 204.308 204.321 scf_env_do_scf 11 5.9 0.001 0.001 187.735 187.739 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 167.381 167.383 dbcsr_multiply_generic 2527 12.6 0.179 0.182 127.186 128.463 qs_scf_new_mos 118 7.6 0.001 0.001 126.640 126.885 qs_scf_loop_do_ot 118 8.6 0.001 0.001 126.639 126.884 velocity_verlet 10 3.0 0.001 0.002 125.744 125.745 ot_scf_mini 118 9.6 0.003 0.003 119.898 120.141 multiply_cannon 2527 13.6 0.241 0.249 102.711 104.774 multiply_cannon_loop 2527 14.6 2.447 2.500 100.545 102.754 ot_mini 118 10.6 0.001 0.001 67.437 67.683 multiply_cannon_multrec 60648 15.6 32.276 34.232 42.031 44.146 qs_ot_get_derivative 118 11.6 0.001 0.001 42.225 42.460 rebuild_ks_matrix 129 8.3 0.001 0.001 34.102 34.440 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 34.101 34.439 mp_waitall_1 269254 16.5 29.401 32.063 29.401 32.063 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.612 30.919 qs_ot_get_p 129 10.4 0.001 0.001 30.039 30.395 multiply_cannon_sync_h2d 60648 15.6 26.415 27.918 26.415 27.918 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.612 25.499 apply_single 129 13.6 0.001 0.001 24.612 25.499 ot_diis_step 118 11.6 0.008 0.008 24.929 24.930 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.342 23.401 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.377 20.562 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.428 20.429 init_scf_loop 11 6.9 0.000 0.001 20.279 20.280 multiply_cannon_metrocomm3 60648 15.6 0.120 0.124 16.588 19.610 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.450 17.478 cp_fm_diag_elpa_base 83 14.4 17.381 17.428 17.446 17.476 prepare_preconditioner 11 7.9 0.000 0.000 15.667 15.719 make_preconditioner 11 8.9 0.000 0.000 15.666 15.719 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.916 15.083 make_m2s 5054 13.6 0.105 0.112 13.998 14.415 sum_up_and_integrate 129 10.3 0.090 0.108 14.359 14.375 integrate_v_rspace 129 11.3 0.004 0.005 14.269 14.286 make_images 5054 14.6 0.405 0.424 13.819 14.250 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.057 14.238 calculate_rho_elec 129 8.7 0.047 0.065 14.057 14.237 init_scf_run 11 5.9 0.000 0.002 12.410 12.410 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.409 12.410 mp_sum_l 8010 12.9 9.201 10.583 9.201 10.583 density_rs2pw 129 9.7 0.006 0.007 7.201 10.581 dbcsr_mm_accdrv_process 125468 16.2 4.737 4.891 9.325 9.841 rs_pw_transfer 1054 12.0 0.017 0.020 5.851 9.246 wfi_extrapolate 11 7.9 0.001 0.001 9.188 9.188 cp_fm_cholesky_invert 11 10.9 8.889 8.897 8.889 8.897 calculate_dm_sparse 129 9.5 0.001 0.001 8.549 8.646 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.327 8.478 qs_ot_get_orbitals 118 10.6 0.001 0.001 8.143 8.227 pw_transfer 1559 11.6 0.075 0.089 7.843 8.035 fft_wrap_pw1pw2 1301 12.7 0.011 0.013 7.637 7.830 make_images_data 5054 15.6 0.070 0.076 6.831 7.748 grid_integrate_task_list 129 12.3 7.096 7.628 7.096 7.628 multiply_cannon_metrocomm1 60648 15.6 0.092 0.096 6.267 7.444 hybrid_alltoall_any 5240 16.5 0.299 2.292 5.979 7.193 fft_wrap_pw1pw2_140 527 13.2 1.291 1.337 6.696 6.912 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.684 6.697 mp_waitany 16140 13.9 2.751 6.088 2.751 6.088 grid_collocate_task_list 129 9.7 4.716 6.035 4.716 6.035 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.809 5.937 mp_alltoall_d11v 2423 14.1 4.349 5.820 4.349 5.820 fft3d_ps 1301 14.7 2.150 2.786 5.373 5.677 rs_pw_transfer_RS2PW_140 140 11.5 0.283 0.304 2.175 5.567 potential_pw2rs 129 12.3 0.009 0.011 4.642 4.663 cp_fm_cholesky_decompose 22 10.9 4.610 4.623 4.610 4.623 mp_sum_d 4499 12.1 3.569 4.361 3.569 4.361 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.516000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.727273, yerr=6.929396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/16/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 2.166472E+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 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 839.475200E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58199. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 5118866. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.074 188.055 188.056 qs_mol_dyn_low 1 2.0 0.004 0.007 187.616 187.631 qs_forces 11 3.9 0.004 0.006 187.529 187.532 qs_energies 11 4.9 0.003 0.016 180.675 180.687 scf_env_do_scf 11 5.9 0.001 0.001 164.293 164.303 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 131.815 131.817 velocity_verlet 10 3.0 0.001 0.002 117.724 117.726 dbcsr_multiply_generic 2485 12.5 0.189 0.196 95.932 97.198 qs_scf_new_mos 116 7.6 0.001 0.001 92.553 93.122 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.553 93.121 ot_scf_mini 116 9.6 0.004 0.006 87.795 88.425 multiply_cannon 2485 13.5 0.497 0.555 76.001 80.171 multiply_cannon_loop 2485 14.5 1.550 1.622 73.170 75.917 ot_mini 116 10.6 0.001 0.005 49.515 50.112 mp_waitall_1 212858 16.6 23.715 37.114 23.715 37.114 multiply_cannon_multrec 29820 15.5 20.845 25.556 31.297 36.404 rebuild_ks_matrix 127 8.3 0.001 0.001 32.589 33.204 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.022 32.588 33.203 init_scf_loop 11 6.9 0.001 0.003 32.392 32.393 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.222 29.776 multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 15.453 28.580 qs_ot_get_derivative 116 11.6 0.003 0.034 27.724 28.363 prepare_preconditioner 11 7.9 0.000 0.000 28.044 28.113 make_preconditioner 11 8.9 0.000 0.001 28.044 28.113 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.746 27.266 apply_preconditioner_dbcsr 127 12.6 0.002 0.035 21.935 23.093 apply_single 127 13.6 0.001 0.001 21.933 23.093 ot_diis_step 116 11.6 0.015 0.020 21.620 21.622 qs_ot_get_p 127 10.4 0.001 0.002 20.648 21.482 multiply_cannon_sync_h2d 29820 15.5 17.807 19.606 17.807 19.606 cp_fm_cholesky_invert 11 10.9 16.328 16.340 16.328 16.340 qs_ot_p2m_diag 82 11.4 0.186 0.214 15.862 15.896 make_m2s 4970 13.5 0.094 0.111 14.067 15.254 make_images 4970 14.5 1.161 1.374 13.855 15.042 cp_dbcsr_syevd 82 12.4 0.006 0.006 14.680 14.681 sum_up_and_integrate 127 10.3 0.117 0.146 14.562 14.593 integrate_v_rspace 127 11.3 0.004 0.004 14.445 14.482 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.006 14.035 calculate_rho_elec 127 8.7 0.089 0.105 14.005 14.034 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.579 11.612 cp_fm_diag_elpa_base 82 14.4 11.328 11.419 11.573 11.604 init_scf_run 11 5.9 0.000 0.002 11.502 11.503 scf_env_initial_rho_setup 11 6.9 0.001 0.003 11.501 11.503 qs_ot_get_derivative_diag 76 12.4 0.004 0.015 10.927 11.384 multiply_cannon_metrocomm4 27335 15.5 0.108 0.121 3.863 10.855 dbcsr_mm_accdrv_process 61726 16.2 5.362 6.422 9.904 10.482 mp_irecv_dv 68888 16.3 3.656 10.445 3.656 10.445 make_images_data 4970 15.5 0.069 0.081 8.310 9.763 density_rs2pw 127 9.7 0.007 0.008 7.360 9.722 hybrid_alltoall_any 5155 16.4 0.351 1.588 6.995 9.181 pw_transfer 1535 11.6 0.086 0.103 8.675 8.732 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.452 8.512 wfi_extrapolate 11 7.9 0.001 0.003 8.300 8.300 rs_pw_transfer 1038 11.9 0.015 0.017 5.658 8.052 fft_wrap_pw1pw2_140 519 13.2 1.339 1.355 7.496 7.576 grid_integrate_task_list 127 12.3 7.143 7.496 7.143 7.496 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.206 6.966 cp_fm_cholesky_decompose 22 10.9 6.750 6.838 6.750 6.838 calculate_dm_sparse 127 9.5 0.001 0.001 6.412 6.561 mp_sum_l 7884 12.9 4.094 6.135 4.094 6.135 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.109 6.119 grid_collocate_task_list 127 9.7 4.745 5.899 4.745 5.899 fft3d_ps 1281 14.7 2.786 2.962 5.761 5.812 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.227 5.400 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.301 5.376 mp_waitany 11660 13.9 2.522 4.998 2.522 4.998 potential_pw2rs 127 12.3 0.015 0.017 4.849 4.875 mp_alltoall_d11v 2401 14.1 4.087 4.715 4.087 4.715 rs_pw_transfer_RS2PW_140 138 11.5 0.350 0.381 2.143 4.508 mp_allgather_i34 2485 14.5 1.366 4.407 1.366 4.407 mp_sum_d 4452 12.1 2.622 4.049 2.622 4.049 dbcsr_complete_redistribute 393 12.7 0.777 0.864 3.169 4.020 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.752 3.812 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.056000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.181818, yerr=2.289032 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 962.654208E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58094. MP_Allreduce 11102 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 175.952 175.953 qs_mol_dyn_low 1 2.0 0.003 0.004 175.544 175.557 qs_forces 11 3.9 0.004 0.005 175.456 175.458 qs_energies 11 4.9 0.001 0.002 168.769 168.779 scf_env_do_scf 11 5.9 0.001 0.001 153.236 153.237 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.732 118.733 velocity_verlet 10 3.0 0.002 0.002 112.679 112.682 dbcsr_multiply_generic 2507 12.6 0.181 0.187 82.448 83.406 qs_scf_new_mos 117 7.6 0.001 0.001 80.227 80.556 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.226 80.556 ot_scf_mini 117 9.6 0.003 0.004 75.994 76.327 multiply_cannon 2507 13.6 0.505 0.525 62.704 67.341 multiply_cannon_loop 2507 14.6 1.126 1.195 59.632 62.100 ot_mini 117 10.6 0.001 0.001 42.868 43.201 mp_waitall_1 170520 16.6 25.091 34.848 25.091 34.848 init_scf_loop 11 6.9 0.000 0.000 34.406 34.407 rebuild_ks_matrix 128 8.3 0.001 0.001 31.004 31.434 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 31.004 31.433 prepare_preconditioner 11 7.9 0.000 0.000 30.347 30.391 make_preconditioner 11 8.9 0.000 0.000 30.347 30.391 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.996 29.358 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.873 28.258 multiply_cannon_multrec 20056 15.6 13.029 16.110 22.577 25.631 multiply_cannon_metrocomm3 20056 15.6 0.061 0.064 15.655 24.706 qs_ot_get_derivative 117 11.6 0.002 0.002 22.954 23.277 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.998 21.049 apply_single 128 13.6 0.001 0.001 19.998 21.049 ot_diis_step 117 11.6 0.018 0.018 19.804 19.804 qs_ot_get_p 128 10.4 0.001 0.001 18.341 18.749 make_m2s 5014 13.6 0.082 0.087 14.819 16.152 make_images 5014 14.6 1.146 1.237 14.584 15.910 multiply_cannon_sync_h2d 20056 15.6 13.546 14.999 13.546 14.999 sum_up_and_integrate 128 10.3 0.132 0.144 14.614 14.641 integrate_v_rspace 128 11.3 0.004 0.004 14.482 14.515 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.453 14.483 calculate_rho_elec 128 8.7 0.132 0.148 14.452 14.482 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.212 14.221 cp_fm_cholesky_invert 11 10.9 14.104 14.112 14.104 14.112 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.160 13.161 make_images_data 5014 15.6 0.063 0.073 8.971 10.749 init_scf_run 11 5.9 0.000 0.001 10.533 10.534 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.533 10.534 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.012 10.039 cp_fm_diag_elpa_base 83 14.4 9.606 9.755 10.008 10.035 hybrid_alltoall_any 5200 16.5 0.452 2.062 7.725 10.007 multiply_cannon_metrocomm4 17549 15.6 0.066 0.076 3.546 9.543 mp_irecv_dv 50230 16.2 3.419 9.286 3.419 9.286 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.957 9.206 dbcsr_mm_accdrv_process 41502 16.2 5.847 6.257 9.005 9.167 density_rs2pw 128 9.7 0.006 0.007 7.117 9.161 pw_transfer 1547 11.6 0.086 0.102 8.853 8.951 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.629 8.730 grid_integrate_task_list 128 12.3 7.282 7.863 7.282 7.863 fft_wrap_pw1pw2_140 523 13.2 1.429 1.462 7.680 7.791 wfi_extrapolate 11 7.9 0.001 0.001 7.489 7.489 cp_fm_cholesky_decompose 22 10.9 7.174 7.196 7.174 7.196 cp_fm_upper_to_full 105 14.8 5.652 7.131 5.652 7.131 rs_pw_transfer 1046 11.9 0.014 0.015 5.070 7.115 dbcsr_complete_redistribute 395 12.7 1.176 1.202 4.560 6.327 calculate_dm_sparse 128 9.5 0.001 0.001 5.857 5.966 grid_collocate_task_list 128 9.7 4.990 5.867 4.990 5.867 fft3d_ps 1291 14.7 2.740 2.960 5.727 5.799 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.465 5.475 mp_alltoall_d11v 2415 14.1 4.455 5.241 4.455 5.241 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.568 5.208 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.403 5.173 mp_allgather_i34 2507 14.6 1.567 4.878 1.567 4.878 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.585 4.737 potential_pw2rs 128 12.3 0.020 0.022 4.682 4.693 mp_sum_l 7950 12.9 3.085 4.545 3.085 4.545 mp_waitany 11748 13.9 2.344 4.427 2.344 4.427 transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.332 4.093 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.964 3.987 rs_pw_transfer_RS2PW_140 139 11.5 0.330 0.353 1.910 3.950 mp_alltoall_i22 716 14.1 1.888 3.795 1.888 3.795 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.740 3.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.628 3.673 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.953000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.818182, yerr=12.013766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 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 1.149235E+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 669921808880 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509632. 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 0.023 0.044 189.629 189.630 qs_mol_dyn_low 1 2.0 0.003 0.003 189.206 189.220 qs_forces 11 3.9 0.006 0.012 189.093 189.103 qs_energies 11 4.9 0.002 0.007 181.864 181.878 scf_env_do_scf 11 5.9 0.001 0.004 164.995 165.003 velocity_verlet 10 3.0 0.002 0.002 125.938 125.942 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 118.871 118.873 dbcsr_multiply_generic 2529 12.6 0.189 0.196 81.267 81.947 qs_scf_new_mos 118 7.6 0.001 0.001 80.982 81.311 qs_scf_loop_do_ot 118 8.6 0.001 0.005 80.982 81.310 ot_scf_mini 118 9.6 0.003 0.004 76.370 76.695 multiply_cannon 2529 13.6 0.558 0.589 56.340 58.929 multiply_cannon_loop 2529 14.6 1.831 1.949 52.681 54.360 init_scf_loop 11 6.9 0.001 0.004 46.003 46.004 ot_mini 118 10.6 0.001 0.001 43.419 43.744 prepare_preconditioner 11 7.9 0.000 0.000 41.911 41.943 make_preconditioner 11 8.9 0.001 0.006 41.911 41.943 make_full_inverse_cholesky 11 9.9 0.012 0.021 35.486 40.495 multiply_cannon_multrec 30348 15.6 13.781 18.947 26.946 31.793 rebuild_ks_matrix 129 8.3 0.001 0.001 30.171 30.524 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 30.170 30.523 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.170 27.484 mp_waitall_1 149172 16.7 17.322 26.894 17.322 26.894 qs_ot_get_derivative 118 11.6 0.002 0.002 23.582 23.900 make_m2s 5058 13.6 0.098 0.106 20.563 21.542 make_images 5058 14.6 1.977 2.303 20.253 21.229 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.304 19.759 apply_single 129 13.6 0.001 0.001 19.304 19.759 ot_diis_step 118 11.6 0.018 0.019 19.704 19.705 qs_ot_get_p 129 10.4 0.001 0.001 18.939 19.297 cp_fm_upper_to_full 106 14.8 11.420 16.829 11.420 16.829 cp_fm_cholesky_invert 11 10.9 15.954 15.962 15.954 15.962 multiply_cannon_metrocomm3 30348 15.6 0.051 0.054 6.380 15.175 qs_ot_p2m_diag 84 11.4 0.355 0.394 14.866 14.920 sum_up_and_integrate 129 10.3 0.141 0.153 14.801 14.825 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.771 14.806 calculate_rho_elec 129 8.7 0.177 0.194 14.770 14.805 integrate_v_rspace 129 11.3 0.004 0.004 14.660 14.688 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.445 13.455 dbcsr_mm_accdrv_process 62780 16.2 8.678 9.546 12.733 13.249 dbcsr_complete_redistribute 397 12.7 1.514 1.636 9.149 12.887 make_images_data 5058 15.6 0.067 0.073 11.097 12.853 hybrid_alltoall_any 5245 16.5 0.537 2.240 9.868 11.886 multiply_cannon_sync_h2d 30348 15.6 10.569 11.620 10.569 11.620 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.800 11.514 init_scf_run 11 5.9 0.000 0.001 10.908 10.909 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.908 10.909 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.156 10.171 cp_fm_diag_elpa_base 84 14.4 9.192 9.522 10.149 10.167 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.837 10.077 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.401 10.046 mp_alltoall_i22 720 14.1 5.610 9.419 5.610 9.419 pw_transfer 1559 11.6 0.087 0.101 9.162 9.239 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.934 9.020 density_rs2pw 129 9.7 0.006 0.007 7.002 8.412 fft_wrap_pw1pw2_140 527 13.2 1.583 1.610 7.970 8.058 grid_integrate_task_list 129 12.3 7.590 7.992 7.590 7.992 wfi_extrapolate 11 7.9 0.001 0.001 7.764 7.764 cp_fm_cholesky_decompose 22 10.9 7.385 7.486 7.385 7.486 multiply_cannon_metrocomm4 25290 15.6 0.085 0.095 2.836 7.394 mp_irecv_dv 76751 16.2 2.678 7.105 2.678 7.105 calculate_dm_sparse 129 9.5 0.001 0.001 6.308 6.385 rs_pw_transfer 1054 12.0 0.013 0.015 4.662 6.159 mp_alltoall_d11v 2429 14.1 5.103 5.994 5.103 5.994 grid_collocate_task_list 129 9.7 5.200 5.914 5.200 5.914 fft3d_ps 1301 14.7 2.862 2.936 5.818 5.878 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.514 5.585 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.426 4.535 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.444 4.532 potential_pw2rs 129 12.3 0.024 0.024 4.496 4.507 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.485 4.490 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.279 4.349 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.630000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1086.909091, yerr=19.662861 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.543287E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+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 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 58089. MP_Allreduce 11102 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.031 172.696 172.696 qs_mol_dyn_low 1 2.0 0.003 0.003 172.257 172.271 qs_forces 11 3.9 0.004 0.004 172.153 172.155 qs_energies 11 4.9 0.001 0.002 164.507 164.516 scf_env_do_scf 11 5.9 0.001 0.001 147.201 147.204 velocity_verlet 10 3.0 0.002 0.002 113.120 113.124 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 111.617 111.618 qs_scf_new_mos 117 7.6 0.001 0.001 72.854 72.973 qs_scf_loop_do_ot 117 8.6 0.001 0.001 72.853 72.973 dbcsr_multiply_generic 2507 12.6 0.183 0.195 72.382 72.852 ot_scf_mini 117 9.6 0.003 0.004 68.442 68.604 multiply_cannon 2507 13.6 0.559 0.585 53.450 56.739 multiply_cannon_loop 2507 14.6 0.814 0.848 50.474 51.495 ot_mini 117 10.6 0.001 0.001 37.749 37.902 init_scf_loop 11 6.9 0.000 0.000 35.437 35.439 mp_waitall_1 125778 16.7 25.205 31.695 25.205 31.695 prepare_preconditioner 11 7.9 0.000 0.000 31.553 31.580 make_preconditioner 11 8.9 0.000 0.000 31.553 31.580 rebuild_ks_matrix 128 8.3 0.001 0.001 29.977 30.116 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.977 30.116 make_full_inverse_cholesky 11 9.9 0.017 0.026 29.483 29.742 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.210 27.334 multiply_cannon_multrec 10028 15.6 10.330 14.826 17.894 22.596 qs_ot_get_derivative 117 11.6 0.002 0.002 20.554 20.716 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 12.914 20.409 cp_fm_cholesky_invert 11 10.9 18.042 18.048 18.042 18.048 qs_ot_get_p 128 10.4 0.001 0.001 17.887 18.036 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.219 17.419 apply_single 128 13.6 0.001 0.001 17.218 17.418 ot_diis_step 117 11.6 0.020 0.020 17.126 17.127 make_m2s 5014 13.6 0.066 0.072 15.071 15.931 make_images 5014 14.6 2.170 2.602 14.765 15.630 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.484 15.518 calculate_rho_elec 128 8.7 0.259 0.269 15.483 15.517 sum_up_and_integrate 128 10.3 0.181 0.191 15.009 15.055 integrate_v_rspace 128 11.3 0.004 0.004 14.827 14.882 qs_ot_p2m_diag 83 11.4 0.495 0.501 14.073 14.088 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.896 12.897 multiply_cannon_sync_h2d 10028 15.6 10.665 11.307 10.665 11.307 init_scf_run 11 5.9 0.000 0.001 10.510 10.510 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.510 10.510 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.985 9.995 make_images_data 5014 15.6 0.056 0.066 8.727 9.984 cp_fm_diag_elpa_base 83 14.4 9.725 9.814 9.973 9.982 hybrid_alltoall_any 5200 16.5 0.845 3.803 8.503 9.903 pw_transfer 1547 11.6 0.086 0.097 9.500 9.524 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.276 9.304 fft_wrap_pw1pw2_140 523 13.2 1.924 1.959 8.190 8.229 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.091 8.213 grid_integrate_task_list 128 12.3 7.749 8.127 7.749 8.127 cp_fm_cholesky_decompose 22 10.9 7.844 7.981 7.844 7.981 dbcsr_mm_accdrv_process 20762 16.1 3.361 4.458 7.214 7.915 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 4.337 7.881 density_rs2pw 128 9.7 0.006 0.006 6.920 7.832 wfi_extrapolate 11 7.9 0.001 0.001 7.451 7.451 calculate_dm_sparse 128 9.5 0.001 0.001 6.056 6.160 grid_collocate_task_list 128 9.7 5.477 6.154 5.477 6.154 fft3d_ps 1291 14.7 2.762 2.832 5.737 5.775 multiply_cannon_metrocomm4 7521 15.6 0.026 0.029 1.870 5.655 mp_alltoall_d11v 2415 14.1 4.934 5.635 4.934 5.635 mp_irecv_dv 28860 15.9 1.830 5.564 1.830 5.564 dbcsr_complete_redistribute 395 12.7 2.118 2.162 5.158 5.530 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.284 5.285 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.215 5.227 rs_pw_transfer 1046 11.9 0.012 0.013 4.161 5.092 mp_allgather_i34 2507 14.6 1.166 4.705 1.166 4.705 potential_pw2rs 128 12.3 0.026 0.026 4.427 4.441 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.129 4.185 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.589 3.928 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.603 3.688 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.671 3.685 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.641 3.673 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.328 3.616 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.445 3.576 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.696000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1442.818182, yerr=27.803918 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 11.787405E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 3.184370E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+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 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58586. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.041 300.706 300.707 qs_mol_dyn_low 1 2.0 0.003 0.004 300.151 300.171 qs_forces 11 3.9 0.004 0.005 300.055 300.059 qs_energies 11 4.9 0.001 0.002 290.576 290.581 scf_env_do_scf 11 5.9 0.001 0.001 267.691 267.704 velocity_verlet 10 3.0 0.002 0.002 216.375 216.382 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 143.146 143.150 init_scf_loop 11 6.9 0.000 0.000 124.264 124.271 prepare_preconditioner 11 7.9 0.000 0.000 119.175 119.203 make_preconditioner 11 8.9 0.000 0.000 119.174 119.203 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.224 116.311 qs_scf_new_mos 118 7.6 0.001 0.001 92.446 92.587 qs_scf_loop_do_ot 118 8.6 0.001 0.001 92.445 92.586 ot_scf_mini 118 9.6 0.004 0.004 87.449 87.532 dbcsr_multiply_generic 2534 12.6 0.214 0.226 84.457 85.194 cp_fm_upper_to_full 106 14.8 53.071 76.000 53.071 76.000 multiply_cannon 2534 13.6 0.681 0.724 60.337 61.581 multiply_cannon_loop 2534 14.6 1.074 1.099 56.013 57.964 ot_mini 118 10.6 0.001 0.001 45.645 45.748 dbcsr_complete_redistribute 397 12.7 4.020 4.065 29.944 42.967 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.416 39.425 rebuild_ks_matrix 129 8.3 0.001 0.001 38.235 38.356 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 38.234 38.356 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.907 36.652 qs_ks_update_qs_env 129 7.6 0.001 0.001 35.159 35.265 mp_alltoall_i22 720 14.1 21.697 34.841 21.697 34.841 mp_waitall_1 104780 16.8 29.466 34.723 29.466 34.723 cp_fm_cholesky_invert 11 10.9 33.170 33.176 33.170 33.176 qs_ot_get_p 129 10.4 0.001 0.001 26.353 26.433 qs_ot_get_derivative 118 11.6 0.002 0.002 25.091 25.176 qs_ot_p2m_diag 84 11.4 0.891 0.896 22.120 22.152 multiply_cannon_metrocomm3 10136 15.6 0.025 0.027 19.627 21.562 make_m2s 5068 13.6 0.077 0.080 19.287 20.993 qs_rho_update_rho_low 129 7.7 0.001 0.001 20.697 20.716 calculate_rho_elec 129 8.7 0.487 0.488 20.697 20.716 ot_diis_step 118 11.6 0.022 0.023 20.511 20.511 make_images 5068 14.6 3.084 3.271 18.803 20.509 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.290 20.292 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.659 19.992 apply_single 129 13.6 0.001 0.001 19.658 19.991 sum_up_and_integrate 129 10.3 0.323 0.324 19.764 19.846 integrate_v_rspace 129 11.3 0.004 0.004 19.441 19.522 multiply_cannon_multrec 10136 15.6 10.443 12.256 18.257 18.348 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.034 17.035 cp_fm_diag_elpa_base 84 14.4 12.587 14.229 17.030 17.030 multiply_cannon_sync_h2d 10136 15.6 14.385 14.441 14.385 14.441 hybrid_alltoall_any 5255 16.5 1.325 3.093 11.291 13.839 make_images_data 5068 15.6 0.064 0.068 11.036 13.487 init_scf_run 11 5.9 0.000 0.001 12.548 12.549 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.548 12.549 pw_transfer 1559 11.6 0.094 0.095 11.554 11.560 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.317 11.324 fft_wrap_pw1pw2_140 527 13.2 3.125 3.164 10.078 10.087 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.009 10.068 dbcsr_mm_accdrv_process 20954 16.1 4.304 6.193 7.564 9.468 wfi_extrapolate 11 7.9 0.001 0.001 9.313 9.313 mp_alltoall_d11v 2429 14.1 8.163 8.896 8.163 8.896 cp_fm_cholesky_decompose 22 10.9 8.845 8.867 8.845 8.867 grid_integrate_task_list 129 12.3 8.652 8.850 8.652 8.850 density_rs2pw 129 9.7 0.005 0.006 8.076 8.245 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.127 8.127 calculate_dm_sparse 129 9.5 0.001 0.001 6.910 6.994 grid_collocate_task_list 129 9.7 6.490 6.571 6.490 6.571 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.446 6.499 fft3d_ps 1301 14.7 2.871 2.883 6.327 6.365 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.219 6.308 rs_scatter_matrices 140 9.7 3.972 4.837 6.106 6.308 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=300.707000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2888.545455, yerr=157.660374 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 1.259430E+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 2798858. 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 0.030 0.041 85.061 85.061 qs_energies 1 2.0 0.000 0.000 84.552 84.565 ls_scf 1 3.0 0.000 0.000 83.641 83.654 dbcsr_multiply_generic 111 6.7 0.016 0.017 72.596 72.766 multiply_cannon 111 7.7 0.017 0.020 55.923 56.999 multiply_cannon_loop 111 8.7 0.228 0.242 52.508 53.574 ls_scf_main 1 4.0 0.000 0.000 52.314 52.315 density_matrix_trs4 2 5.0 0.002 0.003 46.755 46.855 ls_scf_init_scf 1 4.0 0.000 0.000 28.280 28.281 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.126 27.184 mp_waitall_1 11031 10.9 22.248 25.575 22.248 25.575 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.031 25.052 multiply_cannon_multrec 2664 9.7 8.172 8.922 15.614 17.366 multiply_cannon_sync_h2d 2664 9.7 13.700 15.346 13.700 15.346 make_m2s 222 7.7 0.010 0.012 13.098 13.602 make_images 222 8.7 0.101 0.111 13.076 13.582 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.620 12.108 make_images_data 222 9.7 0.005 0.006 7.638 8.188 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.329 8.135 hybrid_alltoall_any 227 10.6 0.219 1.861 6.529 8.074 dbcsr_mm_accdrv_process 4760 10.4 0.597 0.717 7.058 8.027 dbcsr_mm_accdrv_process_sort 4760 11.4 6.258 7.139 6.258 7.139 calculate_norms 4752 9.8 5.536 6.207 5.536 6.207 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.017 5.161 mp_sum_l 887 5.1 3.038 4.509 3.038 4.509 make_images_sizes 222 9.7 0.000 0.000 0.761 3.683 mp_alltoall_i44 222 10.7 0.761 3.683 0.761 3.683 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.251 3.442 arnoldi_extremal 4 6.8 0.000 0.000 3.240 3.273 arnoldi_normal_ev 4 7.8 0.001 0.003 3.240 3.273 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.036 3.236 mp_irecv_dv 6231 10.9 2.020 3.212 2.020 3.212 build_subspace 16 8.4 0.009 0.012 3.146 3.148 ls_scf_post 1 4.0 0.000 0.000 3.046 3.059 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.904 dbcsr_special_finalize 555 9.7 0.006 0.007 2.335 2.792 dbcsr_merge_single_wm 555 10.7 0.459 0.598 2.326 2.782 make_images_pack 222 9.7 2.213 2.642 2.215 2.644 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.329 2.554 dbcsr_sort_data 658 11.4 2.125 2.522 2.125 2.522 dbcsr_matrix_vector_mult_local 304 10.0 2.070 2.453 2.072 2.455 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.342 2.437 buffer_matrices_ensure_size 222 8.7 1.754 2.135 1.754 2.135 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.781 1.782 rebuild_ks_matrix 3 7.3 0.000 0.000 1.772 1.773 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.772 1.773 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.061000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 2.134725E+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 0.026 0.044 89.908 89.909 qs_energies 1 2.0 0.000 0.000 89.470 89.476 ls_scf 1 3.0 0.000 0.000 88.138 88.144 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.160 74.511 multiply_cannon 111 7.7 0.027 0.043 52.658 56.777 ls_scf_main 1 4.0 0.000 0.000 54.482 54.489 multiply_cannon_loop 111 8.7 0.136 0.147 49.928 53.194 density_matrix_trs4 2 5.0 0.002 0.003 48.744 48.936 ls_scf_init_scf 1 4.0 0.000 0.000 29.870 29.871 mp_waitall_1 9105 10.9 20.598 29.067 20.598 29.067 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.655 28.759 multiply_cannon_multrec 1332 9.7 13.352 17.640 22.698 28.122 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.294 26.306 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.370 19.914 make_m2s 222 7.7 0.007 0.008 15.003 15.535 make_images 222 8.7 1.376 1.707 14.973 15.506 dbcsr_mm_accdrv_process 4041 10.4 0.347 0.538 8.941 10.532 dbcsr_mm_accdrv_process_sort 4041 11.4 8.458 9.994 8.458 9.994 make_images_data 222 9.7 0.005 0.006 8.710 9.499 hybrid_alltoall_any 227 10.6 0.546 2.556 8.081 9.324 mp_sum_l 887 5.1 5.025 8.183 5.025 8.183 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.215 7.760 mp_irecv_dv 3311 11.0 3.195 7.708 3.195 7.708 calculate_norms 2376 9.8 6.083 6.741 6.083 6.741 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.801 6.440 multiply_cannon_sync_h2d 1332 9.7 4.882 6.293 4.882 6.293 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.948 5.185 arnoldi_extremal 4 6.8 0.000 0.000 4.676 4.691 arnoldi_normal_ev 4 7.8 0.001 0.004 4.675 4.690 build_subspace 16 8.4 0.014 0.021 4.422 4.425 ls_scf_post 1 4.0 0.000 0.000 3.785 3.791 ls_scf_store_result 1 5.0 0.000 0.000 3.473 3.605 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.185 3.425 dbcsr_matrix_vector_mult_local 304 10.0 2.785 3.266 2.787 3.268 mp_allgather_i34 111 8.7 0.704 2.872 0.704 2.872 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.655 2.790 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.173 2.774 dbcsr_data_new 4174 10.1 2.116 2.398 2.116 2.398 make_images_pack 222 9.7 1.823 2.150 1.826 2.152 dbcsr_sort_data 436 11.2 1.841 2.077 1.841 2.077 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.869 1.871 rebuild_ks_matrix 3 7.3 0.000 0.000 1.856 1.858 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.856 1.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.909000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1806.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 2.917810E+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 0.033 0.051 93.309 93.310 qs_energies 1 2.0 0.000 0.001 92.707 92.710 ls_scf 1 3.0 0.000 0.001 91.202 91.206 dbcsr_multiply_generic 111 6.7 0.038 0.150 75.332 75.768 ls_scf_main 1 4.0 0.000 0.002 56.194 56.199 multiply_cannon 111 7.7 0.028 0.038 52.035 55.969 multiply_cannon_loop 111 8.7 0.117 0.132 49.253 53.494 density_matrix_trs4 2 5.0 0.002 0.004 50.241 50.438 mp_waitall_1 7281 11.0 23.088 33.288 23.088 33.288 ls_scf_init_scf 1 4.0 0.000 0.001 31.342 31.345 ls_scf_init_matrix_S 1 5.0 0.006 0.046 30.116 30.202 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.015 27.704 27.770 multiply_cannon_multrec 888 9.7 12.801 15.578 21.405 24.788 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.820 23.173 make_m2s 222 7.7 0.007 0.010 16.287 17.070 make_images 222 8.7 1.588 1.858 16.249 17.033 make_images_data 222 9.7 0.004 0.005 9.286 10.360 hybrid_alltoall_any 227 10.6 0.644 2.969 8.927 10.139 dbcsr_mm_accdrv_process 3754 10.4 0.305 0.486 8.137 9.343 dbcsr_mm_accdrv_process_sort 3754 11.4 7.702 8.858 7.702 8.858 mp_sum_l 887 5.1 5.268 8.493 5.268 8.493 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.634 7.257 multiply_cannon_sync_h2d 888 9.7 6.058 7.143 6.058 7.143 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.445 7.037 mp_irecv_dv 2335 11.1 2.429 6.996 2.429 6.996 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.990 6.628 arnoldi_extremal 4 6.8 0.000 0.000 5.516 5.586 arnoldi_normal_ev 4 7.8 0.002 0.006 5.515 5.586 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.773 5.023 build_subspace 16 8.4 0.014 0.020 4.801 4.807 calculate_norms 1584 9.8 4.406 4.785 4.406 4.785 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.467 3.796 ls_scf_post 1 4.0 0.000 0.001 3.666 3.669 mp_allgather_i34 111 8.7 0.863 3.649 0.863 3.649 dbcsr_matrix_vector_mult_local 304 10.0 3.068 3.641 3.070 3.643 ls_scf_store_result 1 5.0 0.000 0.000 3.428 3.489 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.897 3.031 dbcsr_data_new 4116 9.9 2.115 2.458 2.115 2.458 make_images_sizes 222 9.7 0.000 0.000 1.145 2.244 mp_alltoall_i44 222 10.7 1.144 2.244 1.144 2.244 dbcsr_sort_data 325 11.1 1.882 2.174 1.882 2.174 dbcsr_finalize 304 7.8 0.030 0.056 1.651 1.964 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.918 1.920 rebuild_ks_matrix 3 7.3 0.000 0.000 1.900 1.902 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.900 1.902 make_images_pack 222 9.7 1.632 1.886 1.635 1.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.310000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2231.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 3.328373E+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 0.032 0.045 97.361 97.362 qs_energies 1 2.0 0.000 0.001 96.753 96.757 ls_scf 1 3.0 0.000 0.001 95.037 95.044 dbcsr_multiply_generic 111 6.7 0.018 0.020 78.708 78.933 ls_scf_main 1 4.0 0.000 0.005 59.074 59.076 multiply_cannon 111 7.7 0.045 0.138 51.930 56.515 density_matrix_trs4 2 5.0 0.002 0.004 52.933 53.062 multiply_cannon_loop 111 8.7 0.153 0.167 46.806 50.183 ls_scf_init_scf 1 4.0 0.000 0.002 32.707 32.712 ls_scf_init_matrix_S 1 5.0 0.001 0.017 31.484 31.552 mp_waitall_1 6369 11.0 22.556 29.090 22.556 29.090 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.002 29.018 multiply_cannon_multrec 1332 9.7 14.292 17.671 22.264 24.870 make_m2s 222 7.7 0.008 0.010 21.023 22.516 make_images 222 8.7 3.155 3.618 20.972 22.467 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.248 17.063 make_images_data 222 9.7 0.005 0.005 11.714 13.343 hybrid_alltoall_any 227 10.6 0.801 3.782 11.040 12.875 dbcsr_mm_accdrv_process 3641 10.4 0.295 0.482 7.609 9.181 dbcsr_mm_accdrv_process_sort 3641 11.4 7.168 8.680 7.168 8.680 mp_sum_l 887 5.1 4.140 7.357 4.140 7.357 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.098 6.080 mp_irecv_dv 3229 10.9 2.074 6.008 2.074 6.008 multiply_cannon_sync_h2d 1332 9.7 5.475 5.889 5.475 5.889 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.179 5.685 arnoldi_extremal 4 6.8 0.000 0.000 5.267 5.285 arnoldi_normal_ev 4 7.8 0.001 0.005 5.267 5.285 build_subspace 16 8.4 0.014 0.021 4.921 4.931 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.514 4.697 mp_allgather_i34 111 8.7 2.221 4.679 2.221 4.679 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.431 4.575 calculate_norms 2376 9.8 4.184 4.526 4.184 4.526 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.627 3.929 dbcsr_matrix_vector_mult_local 304 10.0 3.245 3.742 3.248 3.744 dbcsr_sort_data 658 11.4 3.056 3.340 3.056 3.340 ls_scf_post 1 4.0 0.000 0.001 3.256 3.260 dbcsr_special_finalize 555 9.7 0.006 0.007 2.788 3.100 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.050 3.100 dbcsr_merge_single_wm 555 10.7 0.537 0.650 2.780 3.092 ls_scf_store_result 1 5.0 0.000 0.000 2.994 3.053 dbcsr_data_release 10477 10.7 1.601 2.509 1.601 2.509 dbcsr_finalize 304 7.8 0.050 0.061 1.829 2.022 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.362000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2731.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 4.732477E+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 0.039 0.055 92.835 92.836 qs_energies 1 2.0 0.000 0.000 92.087 92.090 ls_scf 1 3.0 0.000 0.000 90.146 90.149 dbcsr_multiply_generic 111 6.7 0.018 0.020 71.570 71.804 ls_scf_main 1 4.0 0.000 0.000 57.330 57.330 multiply_cannon 111 7.7 0.100 0.174 53.030 55.919 multiply_cannon_loop 111 8.7 0.088 0.092 50.396 51.899 density_matrix_trs4 2 5.0 0.002 0.003 50.234 50.324 ls_scf_init_scf 1 4.0 0.000 0.000 29.407 29.408 mp_waitall_1 5436 11.0 24.978 28.877 24.978 28.877 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.153 28.184 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.053 26.066 multiply_cannon_multrec 444 9.7 13.715 16.211 20.830 22.350 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.606 15.992 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.717 15.459 make_m2s 222 7.7 0.005 0.006 13.724 14.683 make_images 222 8.7 2.047 2.488 13.656 14.614 hybrid_alltoall_any 227 10.6 0.803 3.820 8.268 9.946 make_images_data 222 9.7 0.003 0.004 8.474 9.825 multiply_cannon_sync_h2d 444 9.7 6.700 7.993 6.700 7.993 dbcsr_mm_accdrv_process 3003 10.4 0.365 0.410 6.805 7.910 dbcsr_mm_accdrv_process_sort 3003 11.4 6.440 7.509 6.440 7.509 arnoldi_extremal 4 6.8 0.000 0.000 5.898 5.912 arnoldi_normal_ev 4 7.8 0.002 0.006 5.898 5.912 build_subspace 16 8.4 0.015 0.020 5.503 5.516 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.436 4.675 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.254 4.465 mp_sum_l 887 5.1 2.807 4.423 2.807 4.423 dbcsr_matrix_vector_mult_local 304 10.0 3.780 4.261 3.782 4.264 mp_allgather_i34 111 8.7 1.202 3.847 1.202 3.847 calculate_norms 792 9.8 3.630 3.759 3.630 3.759 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.606 3.676 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.536 3.619 mp_irecv_dv 1241 11.2 1.525 3.589 1.525 3.589 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.999 3.486 ls_scf_post 1 4.0 0.000 0.000 3.410 3.413 make_images_sizes 222 9.7 0.000 0.000 0.837 3.320 mp_alltoall_i44 222 10.7 0.837 3.320 0.837 3.320 ls_scf_store_result 1 5.0 0.000 0.000 3.190 3.233 dbcsr_finalize 304 7.8 0.062 0.077 2.200 2.288 dbcsr_data_new 4608 9.7 1.765 2.186 1.765 2.186 dbcsr_merge_all 275 8.9 0.480 0.532 2.057 2.128 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.079 2.080 rebuild_ks_matrix 3 7.3 0.000 0.000 2.046 2.047 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.046 2.047 qs_energies_init_hamiltonians 1 3.0 0.008 0.016 1.924 1.924 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.836000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3784.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 8.839676E+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 0.098 105.283 105.283 qs_energies 1 2.0 0.000 0.000 103.893 103.898 ls_scf 1 3.0 0.000 0.000 100.955 100.960 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.362 74.487 ls_scf_main 1 4.0 0.000 0.000 63.549 63.549 density_matrix_trs4 2 5.0 0.002 0.003 54.500 54.557 multiply_cannon 111 7.7 0.149 0.243 48.355 50.511 multiply_cannon_loop 111 8.7 0.099 0.100 45.307 45.871 ls_scf_init_scf 1 4.0 0.000 0.000 33.624 33.625 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.044 32.069 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.343 29.353 mp_waitall_1 4527 11.1 21.410 25.078 21.410 25.078 make_m2s 222 7.7 0.006 0.007 22.403 23.519 make_images 222 8.7 3.580 3.878 22.293 23.406 multiply_cannon_multrec 444 9.7 17.873 18.620 22.537 23.283 hybrid_alltoall_any 227 10.6 1.656 3.629 12.584 15.328 make_images_data 222 9.7 0.004 0.004 12.774 14.912 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.056 10.366 multiply_cannon_sync_h2d 444 9.7 8.790 8.835 8.790 8.835 arnoldi_extremal 4 6.8 0.000 0.000 7.526 7.537 arnoldi_normal_ev 4 7.8 0.003 0.009 7.526 7.537 build_subspace 16 8.4 0.026 0.036 6.971 6.984 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.594 5.751 dbcsr_matrix_vector_mult_local 304 10.0 5.169 5.477 5.172 5.480 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.180 5.267 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.871 5.125 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.358 4.479 4.610 dbcsr_mm_accdrv_process_sort 1814 11.4 4.144 4.277 4.144 4.277 ls_scf_post 1 4.0 0.000 0.000 3.782 3.788 mp_allgather_i34 111 8.7 1.144 3.593 1.144 3.593 make_images_sizes 222 9.7 0.000 0.000 1.464 3.590 mp_alltoall_i44 222 10.7 1.464 3.590 1.464 3.590 ls_scf_store_result 1 5.0 0.000 0.000 3.500 3.536 calculate_norms 792 9.8 3.232 3.279 3.232 3.279 dbcsr_finalize 304 7.8 0.082 0.090 3.085 3.176 dbcsr_merge_all 275 8.9 0.886 0.913 2.869 2.954 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.907 2.907 dbcsr_complete_redistribute 5 7.6 1.453 1.491 2.762 2.870 matrix_ls_to_qs 2 6.0 0.000 0.000 2.435 2.553 dbcsr_sort_data 325 11.1 2.439 2.505 2.439 2.505 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.458 2.459 rebuild_ks_matrix 3 7.3 0.000 0.000 2.391 2.393 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.391 2.393 dbcsr_data_new 6591 9.6 1.848 2.358 1.848 2.358 dbcsr_new_transposed 4 7.5 0.249 0.267 2.308 2.325 dbcsr_frobenius_norm 74 6.6 2.057 2.137 2.211 2.242 dbcsr_add_d 103 6.2 0.000 0.000 2.128 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.128 2.204 dbcsr_data_release 12724 10.6 1.976 2.173 1.976 2.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.283000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6978.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/65cca6c7165d0c817769edb47a3ccdcda48d696c_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 589.250560E+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 525564886. 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 0.034 0.157 226.377 226.380 qs_mol_dyn_low 1 2.0 0.003 0.007 225.336 225.358 qs_forces 5 3.8 0.004 0.021 225.270 225.274 qs_energies 5 4.8 0.002 0.014 222.300 222.319 scf_env_do_scf 5 5.8 0.000 0.002 205.802 205.805 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 179.935 179.938 qs_scf_new_mos 105 7.6 0.000 0.001 139.802 139.991 qs_scf_loop_do_ot 105 8.6 0.001 0.002 139.802 139.991 dbcsr_multiply_generic 1445 12.2 0.125 0.133 134.835 135.341 ot_scf_mini 105 9.6 0.003 0.005 129.911 130.072 multiply_cannon 1445 13.2 0.275 0.284 116.045 117.832 multiply_cannon_loop 1445 14.2 2.844 3.018 114.353 115.763 velocity_verlet 4 3.0 0.001 0.002 106.083 106.084 ot_mini 105 10.6 0.001 0.001 59.889 60.013 multiply_cannon_multrec 69360 15.2 29.822 34.717 39.585 44.196 mp_waitall_1 488190 16.1 34.520 41.592 34.520 41.592 qs_ot_get_p 112 10.4 0.001 0.002 40.168 40.508 qs_ot_get_derivative 55 11.6 0.001 0.001 38.095 38.216 multiply_cannon_sync_h2d 69360 15.2 29.216 33.573 29.216 33.573 multiply_cannon_metrocomm3 69360 15.2 0.206 0.221 25.585 32.948 qs_ot_p2m_diag 40 11.0 0.020 0.031 29.274 29.364 rebuild_ks_matrix 110 8.4 0.000 0.000 28.885 29.068 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.016 28.884 29.068 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.515 26.678 cp_dbcsr_syevd 40 12.0 0.002 0.003 26.122 26.123 init_scf_loop 7 6.6 0.000 0.006 25.838 25.839 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.108 23.403 apply_single 62 13.6 0.000 0.000 23.108 23.403 cp_fm_syevd 40 13.0 0.000 0.001 21.135 21.285 ot_new_cg_direction 55 11.6 0.001 0.001 21.086 21.086 prepare_preconditioner 7 7.6 0.000 0.001 20.998 21.026 make_preconditioner 7 8.6 0.000 0.003 20.998 21.026 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.012 17.341 calculate_rho_elec 110 8.6 0.030 0.033 17.011 17.341 cp_fm_redistribute_end 40 14.0 8.266 16.497 8.270 16.498 cp_fm_syevd_base 40 14.0 8.220 16.451 8.220 16.451 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.663 14.932 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.051 14.109 init_scf_run 5 5.8 0.000 0.008 13.868 13.869 scf_env_initial_rho_setup 5 6.8 0.001 0.002 13.868 13.869 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.782 13.864 mp_sum_l 4764 12.2 12.097 13.089 12.097 13.089 density_rs2pw 110 9.6 0.006 0.007 11.096 12.323 rs_pw_transfer 690 11.5 0.011 0.013 11.139 12.310 pw_transfer 1645 12.4 0.083 0.108 11.948 12.191 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 11.806 12.056 calculate_dm_sparse 110 9.5 0.000 0.001 11.515 11.688 dbcsr_mm_accdrv_process 154766 15.8 6.105 6.334 9.631 10.479 qs_vxc_create 110 10.4 0.002 0.004 10.389 10.432 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.222 10.295 fft_wrap_pw1pw2_240 915 15.0 1.194 1.312 10.034 10.271 acc_transpose_blocks 69360 15.2 0.351 0.368 9.311 10.016 cp_fm_cholesky_invert 7 10.6 9.868 9.876 9.868 9.876 check_diag 80 13.5 8.595 8.887 9.289 9.440 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 9.392 9.408 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.010 9.066 calculate_first_density_matrix 1 7.0 0.000 0.003 8.984 8.999 sum_up_and_integrate 60 10.3 0.028 0.031 8.512 8.522 integrate_v_rspace 60 11.3 0.002 0.003 8.484 8.495 fft3d_pb 915 16.0 2.381 2.670 8.096 8.357 multiply_cannon_metrocomm1 69360 15.2 0.093 0.101 4.713 7.759 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.274 7.546 acc_transpose_blocks_kernels 69360 16.2 0.831 0.884 6.572 7.156 xc_vxc_pw_create 60 11.3 0.039 0.049 6.964 7.007 make_m2s 2890 13.2 0.082 0.093 6.246 6.883 make_images 2890 14.2 0.240 0.261 6.138 6.775 make_full_single_inverse 7 9.6 0.001 0.002 6.692 6.720 jit_kernel_transpose 5 15.0 5.741 6.299 5.741 6.299 xc_pw_derive 510 13.4 0.005 0.007 6.143 6.251 mp_waitany 7680 13.5 4.396 5.759 4.396 5.759 mp_alltoall_z22v 2340 17.7 5.163 5.445 5.163 5.445 potential_pw2rs 60 12.3 0.003 0.003 4.729 4.747 multiply_cannon_metrocomm4 67915 15.2 0.182 0.198 2.016 4.591 wfi_extrapolate 5 7.8 0.000 0.001 4.564 4.564 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=226.380000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.200000, yerr=1.833030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 65cca6c7165d0c817769edb47a3ccdcda48d696c Summary: empty Status: OK