=== 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: 00bd377ddff6d137b8c059bf338ceb378b9df5bc ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # 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: 13.09.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/01 job id: 48951945 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/02 job id: 48951946 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/03 job id: 48951948 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/04 job id: 48951949 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/05 job id: 48951950 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/06 job id: 48951952 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/07 job id: 48951954 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/08 job id: 48951955 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/09 job id: 48951956 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/10 job id: 48951958 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/11 job id: 48951959 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/12 job id: 48951960 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/13 job id: 48951961 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/14 job id: 48951962 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/15 job id: 48951964 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/16 job id: 48951965 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/17 job id: 48951967 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/18 job id: 48951969 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/19 job id: 48951971 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/20 job id: 48951972 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/21 job id: 48951974 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/22 job id: 48951975 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/23 job id: 48951978 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/24 job id: 48951981 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/25 job id: 48951982 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/26 job id: 48951983 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/27 job id: 48951984 --- 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 0.032 133.617 133.618 farming_run 1 2.0 133.164 133.166 133.579 133.585 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.502523E+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 0.024 114.260 114.261 qs_energies 1 2.0 0.000 0.000 114.040 114.059 mp2_main 1 3.0 0.000 0.000 111.790 111.808 mp2_gpw_main 1 4.0 0.027 0.034 110.681 110.699 mp2_ri_gpw_compute_in 1 5.0 0.172 0.176 91.947 92.022 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.596 54.670 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 40.980 45.735 get_2c_integrals 1 6.0 0.008 0.009 36.466 37.178 integrate_v_rspace 273 8.0 0.440 0.454 24.571 29.022 pw_transfer 6555 10.6 0.377 0.390 26.681 26.978 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.306 25.556 grid_integrate_task_list 273 9.0 20.485 25.362 20.485 25.362 fft_wrap_pw1pw2_100 2178 12.4 1.064 1.129 22.850 23.086 compute_2c_integrals 1 7.0 0.003 0.003 18.929 18.930 rpa_ri_compute_en 1 5.0 0.020 0.021 18.618 18.713 compute_2c_integrals_loop_lm 1 8.0 0.004 0.008 18.495 18.642 mp2_eri_2c_integrate_gpw 1 9.0 2.372 2.413 18.492 18.638 cp_fm_cholesky_decompose 12 8.2 17.548 18.253 17.548 18.253 cholesky_decomp 1 7.0 0.000 0.000 16.389 17.088 fft3d_s 5443 13.4 16.073 16.249 16.095 16.272 ao_to_mo_and_store_B_mult_1 272 7.0 10.786 15.326 10.786 15.326 calculate_wavefunction 272 8.0 5.417 5.506 12.314 13.000 rpa_num_int 1 6.0 0.002 0.024 10.707 10.719 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.681 10.704 calc_mat_Q 8 8.0 0.000 0.000 9.481 9.582 contract_S_to_Q 8 9.0 0.000 0.000 8.904 9.004 calc_potential_gpw 544 9.5 0.005 0.005 8.206 8.668 parallel_gemm_fm 14 9.1 0.000 0.000 8.517 8.605 parallel_gemm_fm_cosma 14 10.1 8.517 8.605 8.517 8.605 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.025 8.280 potential_pw2rs 545 10.0 0.107 0.109 7.456 8.201 create_integ_mat 1 6.0 0.015 0.028 7.742 7.751 collocate_single_gaussian 272 10.0 0.039 0.042 7.289 7.563 array2fm 1 7.0 0.000 0.000 6.623 7.142 pw_scatter_s 2720 13.7 4.335 4.445 4.335 4.445 pw_gather_s 2722 13.2 3.429 3.782 3.429 3.782 array2fm_buffer_send 1 8.0 2.914 3.019 2.914 3.019 pw_poisson_solve 545 10.5 1.117 1.174 2.198 2.325 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.699394, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2819.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 0.025 0.036 422.134 422.137 farming_run 1 2.0 421.329 421.334 422.092 422.095 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827141120 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 249788822 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 1.235415E+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 15873820. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.043 217.085 217.086 qs_energies 1 2.0 0.001 0.010 216.815 216.831 scf_env_do_scf 1 3.0 0.000 0.000 114.810 114.810 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.845 113.852 rebuild_ks_matrix 4 6.0 0.000 0.000 113.844 113.851 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 113.844 113.851 hfx_ks_matrix 4 8.0 0.001 0.001 113.489 113.493 integrate_four_center 4 9.0 0.152 0.468 113.488 113.492 integrate_four_center_main 4 10.0 0.138 0.699 102.071 105.337 integrate_four_center_bin 264 11.0 101.933 105.290 101.933 105.290 mp2_main 1 3.0 0.001 0.014 101.713 101.727 mp2_gpw_main 1 4.0 0.057 0.110 100.790 100.802 init_scf_loop 1 4.0 0.000 0.000 96.618 96.619 mp2_ri_gpw_compute_in 1 5.0 0.081 0.198 73.889 74.965 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.014 53.908 55.000 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 41.703 46.573 integrate_v_rspace 95 8.0 0.396 0.565 28.175 32.913 pw_transfer 2240 10.6 0.146 0.162 29.440 29.863 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.469 28.942 mp2_ri_gpw_compute_en 1 5.0 0.058 0.072 26.684 28.661 grid_integrate_task_list 95 9.0 23.585 28.514 23.585 28.514 fft_wrap_pw1pw2_100 730 12.4 1.230 1.346 26.232 26.767 ao_to_mo_and_store_B_mult_1 91 7.0 10.520 26.668 10.520 26.668 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.848 1.902 24.957 24.968 get_2c_integrals 1 6.0 0.004 0.029 19.861 19.887 fft3d_s 1823 13.4 18.489 18.966 18.504 18.981 compute_2c_integrals 1 7.0 0.009 0.029 18.835 18.842 compute_2c_integrals_loop_lm 1 8.0 0.003 0.008 18.471 18.673 mp2_eri_2c_integrate_gpw 1 9.0 1.741 1.813 18.468 18.672 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.190 18.191 calculate_wavefunction 91 8.0 2.005 2.036 9.621 9.884 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.582 8.772 9.094 potential_pw2rs 186 10.0 0.033 0.034 8.375 8.871 local_gemm 172 8.0 8.218 8.548 8.218 8.548 mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.518 7.954 8.370 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.060 8.314 calc_potential_gpw 182 9.5 0.002 0.002 7.871 8.108 collocate_single_gaussian 91 10.0 0.017 0.025 7.687 7.921 integrate_four_center_load 4 10.0 0.000 0.000 6.779 6.783 hfx_load_balance 1 11.0 0.000 0.000 6.779 6.783 mp_sync 37 10.5 3.377 6.593 3.377 6.593 mp_sendrecv_dm3 2068 8.0 5.995 6.405 5.995 6.405 mp2_ri_gpw_compute_en_ener 172 7.0 6.337 6.401 6.337 6.401 pw_gather_s 912 13.2 4.496 4.835 4.496 4.835 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.798630, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1495.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 451.678208E+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 592243. 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 0.007 0.030 54.225 54.227 qs_mol_dyn_low 1 2.0 0.003 0.003 53.975 53.984 qs_forces 11 3.9 0.002 0.003 53.911 53.913 qs_energies 11 4.9 0.002 0.008 52.392 52.407 scf_env_do_scf 11 5.9 0.000 0.001 46.371 46.372 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.248 44.249 qs_scf_new_mos 108 7.5 0.000 0.001 34.036 34.345 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.035 34.344 dbcsr_multiply_generic 2286 12.5 0.094 0.100 33.477 34.045 ot_scf_mini 108 9.5 0.002 0.002 32.328 32.575 multiply_cannon 2286 13.5 0.189 0.196 26.125 27.667 multiply_cannon_loop 2286 14.5 1.837 1.950 25.432 27.014 velocity_verlet 10 3.0 0.001 0.002 26.603 26.604 ot_mini 108 10.5 0.001 0.001 19.503 19.789 qs_ot_get_derivative 108 11.5 0.001 0.001 16.495 16.730 mp_waitall_1 245248 16.5 8.402 14.600 8.402 14.600 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 5.935 13.059 multiply_cannon_multrec 54864 15.5 3.639 5.687 7.613 11.038 qs_ot_get_p 119 10.4 0.001 0.001 8.222 8.514 rebuild_ks_matrix 119 8.3 0.000 0.000 7.983 8.190 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.982 8.190 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.037 7.215 mp_sum_l 7287 12.8 5.287 6.938 5.287 6.938 multiply_cannon_sync_h2d 54864 15.5 5.161 6.678 5.161 6.678 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.888 6.369 dbcsr_mm_accdrv_process 76910 16.1 1.824 2.880 3.888 5.571 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.295 5.402 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.348 5.385 init_scf_run 11 5.9 0.000 0.001 4.741 4.741 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.741 4.741 sum_up_and_integrate 119 10.3 0.001 0.002 4.554 4.560 integrate_v_rspace 119 11.3 0.002 0.002 4.543 4.551 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.547 4.547 cp_fm_diag_elpa 50 13.0 0.000 0.001 4.332 4.333 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.185 4.308 calculate_rho_elec 119 8.7 0.011 0.016 4.184 4.307 cp_fm_redistribute_end 50 14.0 2.209 4.304 2.216 4.307 cp_fm_diag_elpa_base 50 14.0 2.085 4.191 2.089 4.198 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.929 3.136 apply_single 119 13.6 0.000 0.000 2.928 3.136 calculate_dm_sparse 119 9.5 0.000 0.000 2.938 3.111 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 1.727 2.923 acc_transpose_blocks 54864 15.5 0.230 0.256 2.217 2.747 ot_diis_step 108 11.5 0.006 0.006 2.725 2.726 jit_kernel_multiply 13 15.8 1.999 2.597 1.999 2.597 calculate_first_density_matrix 1 7.0 0.000 0.000 2.504 2.508 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.398 2.460 density_rs2pw 119 9.7 0.004 0.004 2.238 2.344 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.265 2.266 wfi_extrapolate 11 7.9 0.001 0.001 2.164 2.164 grid_integrate_task_list 119 12.3 2.016 2.118 2.016 2.118 init_scf_loop 11 6.9 0.000 0.000 2.101 2.101 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.930 1.994 mp_sum_d 4135 12.0 1.382 1.992 1.382 1.992 potential_pw2rs 119 12.3 0.004 0.004 1.910 1.927 pw_transfer 1439 11.6 0.052 0.058 1.746 1.821 make_m2s 4572 13.5 0.054 0.056 1.751 1.802 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.670 1.747 make_images 4572 14.5 0.133 0.139 1.669 1.719 mp_alltoall_d11v 2130 13.8 1.326 1.538 1.326 1.538 transfer_rs2pw 487 10.6 0.005 0.006 1.408 1.522 mp_waitany 12084 13.8 1.263 1.463 1.263 1.463 fft3d_ps 1201 14.6 0.372 0.481 1.384 1.457 acc_transpose_blocks_sync 164592 16.5 1.198 1.440 1.198 1.440 grid_collocate_task_list 119 9.7 1.349 1.422 1.349 1.422 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.399 1.417 transfer_pw2rs 487 13.2 0.006 0.006 1.394 1.409 fft_wrap_pw1pw2_140 487 13.2 0.141 0.156 1.289 1.364 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.756 1.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.227000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 487.354368E+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 1346422. 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 0.009 0.029 39.889 39.890 qs_mol_dyn_low 1 2.0 0.003 0.003 39.666 39.674 qs_forces 11 3.9 0.002 0.003 39.605 39.607 qs_energies 11 4.9 0.001 0.002 37.934 37.939 scf_env_do_scf 11 5.9 0.000 0.001 32.829 32.829 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.324 30.325 dbcsr_multiply_generic 2286 12.5 0.101 0.105 22.702 23.056 qs_scf_new_mos 108 7.5 0.001 0.001 21.417 21.641 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.417 21.640 ot_scf_mini 108 9.5 0.002 0.003 20.483 20.643 multiply_cannon 2286 13.5 0.209 0.217 17.083 19.002 velocity_verlet 10 3.0 0.001 0.002 18.801 18.802 multiply_cannon_loop 2286 14.5 1.201 1.260 15.888 17.352 ot_mini 108 10.5 0.001 0.001 12.805 13.032 mp_waitall_1 200699 16.5 5.804 10.789 5.804 10.789 qs_ot_get_derivative 108 11.5 0.001 0.001 10.426 10.589 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.163 9.470 multiply_cannon_multrec 27432 15.5 1.825 4.263 6.152 8.877 rebuild_ks_matrix 119 8.3 0.000 0.000 6.866 7.009 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.866 7.009 dbcsr_mm_accdrv_process 47894 16.0 3.449 5.590 4.246 6.320 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.049 6.180 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.884 5.000 qs_ot_get_p 119 10.4 0.001 0.001 4.718 4.932 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.369 4.522 apply_single 119 13.6 0.000 0.000 3.369 4.521 mp_sum_l 7287 12.8 2.402 4.364 2.402 4.364 init_scf_run 11 5.9 0.000 0.001 3.904 3.904 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.904 3.904 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.832 3.869 calculate_rho_elec 119 8.7 0.021 0.024 3.831 3.869 sum_up_and_integrate 119 10.3 0.001 0.001 3.776 3.785 integrate_v_rspace 119 11.3 0.002 0.003 3.762 3.770 make_m2s 4572 13.5 0.052 0.054 2.765 3.098 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.021 3.040 make_images 4572 14.5 0.206 0.244 2.676 3.012 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.617 2.618 init_scf_loop 11 6.9 0.000 0.000 2.482 2.483 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.383 2.466 ot_diis_step 108 11.5 0.011 0.011 2.332 2.333 calculate_first_density_matrix 1 7.0 0.000 0.000 2.318 2.321 multiply_cannon_sync_h2d 27432 15.5 1.688 2.283 1.688 2.283 cp_fm_diag_elpa 50 13.0 0.001 0.001 2.263 2.265 cp_fm_redistribute_end 50 14.0 1.150 2.237 1.153 2.240 density_rs2pw 119 9.7 0.004 0.004 2.098 2.213 cp_fm_diag_elpa_base 50 14.0 1.055 2.143 1.083 2.181 calculate_dm_sparse 119 9.5 0.000 0.001 2.077 2.153 jit_kernel_multiply 11 16.3 0.737 2.062 0.737 2.062 acc_transpose_blocks 27432 15.5 0.112 0.117 1.615 1.957 pw_transfer 1439 11.6 0.065 0.069 1.912 1.944 grid_integrate_task_list 119 12.3 1.835 1.944 1.835 1.944 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.908 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.821 1.854 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.687 1.729 make_images_data 4572 15.5 0.047 0.054 1.296 1.671 prepare_preconditioner 11 7.9 0.000 0.000 1.593 1.619 make_preconditioner 11 8.9 0.000 0.000 1.593 1.619 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.493 1.551 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.154 1.535 potential_pw2rs 119 12.3 0.006 0.007 1.517 1.529 wfi_extrapolate 11 7.9 0.001 0.001 1.521 1.522 fft3d_ps 1201 14.6 0.518 0.571 1.456 1.484 fft_wrap_pw1pw2_140 487 13.2 0.160 0.170 1.433 1.469 mp_alltoall_d11v 2130 13.8 1.278 1.408 1.278 1.408 transfer_rs2pw 487 10.6 0.005 0.005 1.228 1.355 grid_collocate_task_list 119 9.7 1.294 1.352 1.294 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.228 1.276 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.265 mp_allgather_i34 2286 14.5 0.617 1.048 0.617 1.048 mp_sum_d 4135 12.0 0.550 1.038 0.550 1.038 transfer_pw2rs 487 13.2 0.004 0.005 0.958 0.967 acc_transpose_blocks_sync 82296 16.5 0.812 0.939 0.812 0.939 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.930 0.933 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.888 acc_transpose_blocks_kernels 27432 16.5 0.189 0.278 0.665 0.876 make_images_sizes 4572 15.5 0.005 0.005 0.604 0.868 mp_alltoall_i44 4572 16.5 0.600 0.864 0.600 0.864 mp_alltoall_z22v 1201 16.6 0.728 0.802 0.728 0.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.890000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.402477 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 519.471104E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.036 32.967 32.968 qs_mol_dyn_low 1 2.0 0.003 0.003 32.696 32.703 qs_forces 11 3.9 0.002 0.003 32.636 32.637 qs_energies 11 4.9 0.002 0.007 31.084 31.087 scf_env_do_scf 11 5.9 0.001 0.004 26.237 26.237 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.705 23.706 dbcsr_multiply_generic 2286 12.5 0.097 0.101 17.290 17.424 qs_scf_new_mos 108 7.5 0.001 0.001 15.931 15.944 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.930 15.943 velocity_verlet 10 3.0 0.001 0.002 15.501 15.502 ot_scf_mini 108 9.5 0.002 0.003 15.157 15.172 multiply_cannon 2286 13.5 0.194 0.198 13.813 14.665 multiply_cannon_loop 2286 14.5 0.862 0.892 13.037 14.006 ot_mini 108 10.5 0.001 0.001 9.336 9.362 qs_ot_get_derivative 108 11.5 0.001 0.001 7.818 7.833 multiply_cannon_multrec 18288 15.5 1.866 2.905 7.049 7.367 rebuild_ks_matrix 119 8.3 0.000 0.001 6.011 6.031 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.011 6.031 dbcsr_mm_accdrv_process 38222 16.0 5.031 5.909 5.091 5.975 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.298 5.316 mp_waitall_1 158411 16.6 2.741 4.034 2.741 4.034 init_scf_run 11 5.9 0.000 0.001 3.612 3.612 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.612 3.612 sum_up_and_integrate 119 10.3 0.001 0.001 3.599 3.605 qs_ot_get_p 119 10.4 0.001 0.001 3.557 3.601 integrate_v_rspace 119 11.3 0.002 0.003 3.586 3.594 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.948 3.565 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.331 3.339 calculate_rho_elec 119 8.7 0.031 0.031 3.330 3.339 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.497 2.679 init_scf_loop 11 6.9 0.001 0.004 2.507 2.508 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.373 2.381 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.035 2.366 apply_single 119 13.6 0.000 0.000 2.035 2.365 calculate_first_density_matrix 1 7.0 0.000 0.002 2.360 2.361 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.071 2.071 make_m2s 4572 13.5 0.044 0.045 1.877 2.015 calculate_dm_sparse 119 9.5 0.000 0.001 1.978 1.993 density_rs2pw 119 9.7 0.004 0.004 1.891 1.988 make_images 4572 14.5 0.193 0.207 1.791 1.929 grid_integrate_task_list 119 12.3 1.799 1.902 1.799 1.902 pw_transfer 1439 11.6 0.064 0.068 1.866 1.875 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.812 1.821 cp_fm_diag_elpa_base 50 14.0 1.787 1.798 1.810 1.819 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.774 1.784 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.775 1.782 prepare_preconditioner 11 7.9 0.000 0.000 1.745 1.747 make_preconditioner 11 8.9 0.000 0.001 1.745 1.747 acc_transpose_blocks 18288 15.5 0.079 0.081 1.665 1.725 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.698 1.699 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.595 1.677 mp_sum_l 7287 12.8 1.219 1.561 1.219 1.561 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.524 1.533 ot_diis_step 108 11.5 0.011 0.011 1.493 1.493 fft_wrap_pw1pw2_140 487 13.2 0.212 0.221 1.411 1.422 potential_pw2rs 119 12.3 0.007 0.009 1.394 1.401 fft3d_ps 1201 14.6 0.529 0.548 1.341 1.350 grid_collocate_task_list 119 9.7 1.234 1.330 1.234 1.330 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.304 1.308 wfi_extrapolate 11 7.9 0.001 0.001 1.198 1.199 multiply_cannon_sync_h2d 18288 15.5 1.002 1.197 1.002 1.197 transfer_rs2pw 487 10.6 0.005 0.005 1.047 1.169 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.970 0.988 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.979 0.980 make_images_data 4572 15.5 0.047 0.051 0.803 0.944 hybrid_alltoall_any 4725 16.4 0.058 0.115 0.692 0.871 transfer_pw2rs 487 13.2 0.004 0.004 0.857 0.862 acc_transpose_blocks_kernels 18288 16.5 0.219 0.226 0.834 0.849 mp_alltoall_d11v 2130 13.8 0.710 0.810 0.710 0.810 acc_transpose_blocks_sync 54864 16.5 0.732 0.799 0.732 0.799 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.787 0.790 cp_fm_cholesky_invert 11 10.9 0.763 0.767 0.763 0.767 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.670 0.743 mp_alltoall_z22v 1201 16.6 0.652 0.727 0.652 0.727 mp_waitany 9880 13.7 0.555 0.695 0.555 0.695 transfer_rs2pw_140 130 11.5 0.117 0.121 0.541 0.666 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.968000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.818182, yerr=1.402477 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 558.125056E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.030 37.389 37.390 qs_mol_dyn_low 1 2.0 0.003 0.003 37.200 37.209 qs_forces 11 3.9 0.002 0.003 37.139 37.139 qs_energies 11 4.9 0.002 0.002 35.402 35.408 scf_env_do_scf 11 5.9 0.000 0.001 30.203 30.205 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.693 26.693 dbcsr_multiply_generic 2286 12.5 0.100 0.102 20.209 20.338 velocity_verlet 10 3.0 0.002 0.002 18.938 18.940 qs_scf_new_mos 108 7.5 0.001 0.001 18.422 18.477 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.422 18.476 ot_scf_mini 108 9.5 0.002 0.003 17.369 17.416 multiply_cannon 2286 13.5 0.218 0.225 16.242 16.685 multiply_cannon_loop 2286 14.5 1.533 1.621 15.247 15.700 ot_mini 108 10.5 0.001 0.001 10.570 10.629 multiply_cannon_multrec 27432 15.5 2.445 3.145 9.054 9.327 qs_ot_get_derivative 108 11.5 0.001 0.001 8.682 8.730 dbcsr_mm_accdrv_process 47916 15.9 6.006 7.720 6.505 7.813 rebuild_ks_matrix 119 8.3 0.000 0.000 6.496 6.546 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.496 6.546 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.754 5.797 qs_ot_get_p 119 10.4 0.001 0.001 3.894 3.958 init_scf_run 11 5.9 0.000 0.001 3.847 3.848 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.847 3.848 sum_up_and_integrate 119 10.3 0.001 0.001 3.628 3.636 integrate_v_rspace 119 11.3 0.003 0.003 3.617 3.625 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.206 3.602 init_scf_loop 11 6.9 0.000 0.000 3.482 3.482 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.445 3.480 calculate_rho_elec 119 8.7 0.040 0.046 3.445 3.480 prepare_preconditioner 11 7.9 0.000 0.000 2.608 2.615 make_preconditioner 11 8.9 0.000 0.000 2.608 2.615 make_m2s 4572 13.5 0.054 0.056 2.472 2.579 acc_transpose_blocks 27432 15.5 0.118 0.122 2.421 2.544 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.211 2.542 make_images 4572 14.5 0.274 0.335 2.363 2.469 mp_waitall_1 137007 16.6 1.930 2.463 1.930 2.463 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.413 2.437 calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.416 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.399 2.410 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.126 2.244 apply_single 119 13.6 0.000 0.000 2.125 2.244 calculate_dm_sparse 119 9.5 0.000 0.001 2.167 2.226 pw_transfer 1439 11.6 0.064 0.069 2.026 2.062 density_rs2pw 119 9.7 0.004 0.004 1.888 1.992 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.986 1.986 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.934 1.973 grid_integrate_task_list 119 12.3 1.826 1.907 1.826 1.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.874 1.876 ot_diis_step 108 11.5 0.012 0.012 1.845 1.845 cp_fm_diag_elpa 50 13.0 0.001 0.002 1.718 1.727 cp_fm_diag_elpa_base 50 14.0 1.678 1.696 1.714 1.723 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.680 1.692 fft_wrap_pw1pw2_140 487 13.2 0.246 0.258 1.565 1.605 acc_transpose_blocks_sync 82296 16.5 1.434 1.545 1.434 1.545 mp_sum_l 7287 12.8 1.071 1.498 1.071 1.498 fft3d_ps 1201 14.6 0.557 0.608 1.454 1.476 potential_pw2rs 119 12.3 0.009 0.010 1.417 1.422 wfi_extrapolate 11 7.9 0.001 0.001 1.378 1.378 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.328 1.348 grid_collocate_task_list 119 9.7 1.249 1.335 1.249 1.335 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.766 1.304 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.246 1.257 cp_fm_upper_to_full 72 14.2 0.829 1.183 0.829 1.183 jit_kernel_multiply 6 16.1 0.431 1.112 0.431 1.112 dbcsr_complete_redistribute 329 12.2 0.124 0.151 0.819 1.098 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.081 1.082 transfer_rs2pw 487 10.6 0.004 0.005 0.960 1.065 make_images_data 4572 15.5 0.047 0.051 0.924 1.056 mp_alltoall_d11v 2130 13.8 0.802 0.984 0.802 0.984 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.783 0.965 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.875 acc_transpose_blocks_kernels 27432 16.5 0.273 0.281 0.839 0.852 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.581 0.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.835 0.840 transfer_pw2rs 487 13.2 0.004 0.004 0.817 0.824 mp_alltoall_z22v 1201 16.6 0.778 0.810 0.778 0.810 cp_fm_cholesky_invert 11 10.9 0.770 0.773 0.770 0.773 mp_alltoall_i22 627 13.8 0.444 0.757 0.444 0.757 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.390000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.727273, yerr=3.106910 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 618.246144E+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 0.010 0.031 30.210 30.211 qs_mol_dyn_low 1 2.0 0.003 0.003 29.934 29.944 qs_forces 11 3.9 0.003 0.003 29.873 29.873 qs_energies 11 4.9 0.002 0.003 28.153 28.157 scf_env_do_scf 11 5.9 0.000 0.001 23.266 23.266 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 20.550 20.551 velocity_verlet 10 3.0 0.002 0.002 15.635 15.638 dbcsr_multiply_generic 2286 12.5 0.094 0.099 13.735 13.825 qs_scf_new_mos 108 7.5 0.001 0.001 12.590 12.625 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.590 12.624 ot_scf_mini 108 9.5 0.002 0.002 11.834 11.866 multiply_cannon 2286 13.5 0.225 0.231 10.760 11.288 multiply_cannon_loop 2286 14.5 0.644 0.671 9.760 9.963 ot_mini 108 10.5 0.001 0.001 6.724 6.759 multiply_cannon_multrec 9144 15.5 1.668 1.883 5.975 6.224 rebuild_ks_matrix 119 8.3 0.000 0.000 5.963 5.986 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 5.963 5.986 qs_ot_get_derivative 108 11.5 0.001 0.001 5.344 5.374 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.323 5.344 dbcsr_mm_accdrv_process 12550 15.8 3.485 4.204 4.196 4.273 sum_up_and_integrate 119 10.3 0.001 0.001 3.563 3.568 integrate_v_rspace 119 11.3 0.003 0.003 3.553 3.558 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.499 3.505 calculate_rho_elec 119 8.7 0.060 0.061 3.498 3.504 init_scf_run 11 5.9 0.000 0.001 3.403 3.403 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.402 3.403 qs_ot_get_p 119 10.4 0.001 0.001 3.076 3.120 init_scf_loop 11 6.9 0.000 0.000 2.680 2.681 mp_waitall_1 115863 16.7 1.772 2.286 1.772 2.286 calculate_first_density_matrix 1 7.0 0.000 0.000 2.205 2.207 make_m2s 4572 13.5 0.034 0.035 2.038 2.176 pw_transfer 1439 11.6 0.065 0.068 2.097 2.109 make_images 4572 14.5 0.270 0.302 1.949 2.084 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.004 2.017 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.988 1.992 grid_integrate_task_list 119 12.3 1.876 1.951 1.876 1.951 density_rs2pw 119 9.7 0.003 0.003 1.837 1.904 prepare_preconditioner 11 7.9 0.000 0.000 1.900 1.904 make_preconditioner 11 8.9 0.000 0.000 1.900 1.904 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.874 1.894 calculate_dm_sparse 119 9.5 0.000 0.000 1.838 1.859 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.782 1.811 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.729 1.730 fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.616 1.628 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.599 1.601 acc_transpose_blocks 9144 15.5 0.041 0.042 1.460 1.519 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.486 1.502 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.419 1.427 fft3d_ps 1201 14.6 0.562 0.574 1.418 1.427 cp_fm_diag_elpa_base 50 14.0 1.391 1.408 1.417 1.425 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.388 1.395 ot_diis_step 108 11.5 0.013 0.013 1.361 1.362 grid_collocate_task_list 119 9.7 1.301 1.360 1.301 1.360 potential_pw2rs 119 12.3 0.010 0.011 1.342 1.346 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.274 1.308 apply_single 119 13.6 0.000 0.000 1.274 1.308 qs_energies_init_hamiltonians 11 5.9 0.006 0.007 1.249 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.189 wfi_extrapolate 11 7.9 0.001 0.001 1.140 1.140 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.894 1.122 make_images_data 4572 15.5 0.042 0.046 0.914 1.083 jit_kernel_multiply 6 15.2 0.670 1.042 0.670 1.042 mp_alltoall_d11v 2130 13.8 0.910 0.987 0.910 0.987 cp_fm_cholesky_invert 11 10.9 0.952 0.955 0.952 0.955 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.917 0.924 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.920 transfer_rs2pw 487 10.6 0.004 0.004 0.860 0.918 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.374 0.868 mp_allgather_i34 2286 14.5 0.312 0.820 0.312 0.820 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.768 0.772 mp_alltoall_z22v 1201 16.6 0.729 0.763 0.729 0.763 acc_transpose_blocks_sync 27432 16.5 0.716 0.756 0.716 0.756 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.693 0.739 transfer_pw2rs 487 13.2 0.003 0.004 0.717 0.718 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.687 0.710 dbcsr_complete_redistribute 329 12.2 0.177 0.206 0.599 0.629 mp_sum_l 7287 12.8 0.489 0.618 0.489 0.618 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.211000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=587.272727, yerr=4.024717 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 776.208384E+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 0.011 0.032 43.969 43.970 qs_mol_dyn_low 1 2.0 0.003 0.003 43.701 43.713 qs_forces 11 3.9 0.002 0.002 43.618 43.619 qs_energies 11 4.9 0.001 0.001 41.610 41.613 scf_env_do_scf 11 5.9 0.001 0.001 35.611 35.611 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.495 27.497 velocity_verlet 10 3.0 0.002 0.002 24.680 24.688 dbcsr_multiply_generic 2286 12.5 0.101 0.105 19.582 19.803 qs_scf_new_mos 108 7.5 0.001 0.001 17.855 17.953 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.854 17.952 ot_scf_mini 108 9.5 0.002 0.002 16.654 16.752 multiply_cannon 2286 13.5 0.299 0.306 15.439 16.379 multiply_cannon_loop 2286 14.5 0.864 0.875 14.119 15.072 ot_mini 108 10.5 0.001 0.001 10.035 10.153 multiply_cannon_multrec 9144 15.5 3.364 4.740 8.948 9.049 init_scf_loop 11 6.9 0.000 0.000 8.088 8.091 qs_ot_get_derivative 108 11.5 0.001 0.001 7.909 8.004 rebuild_ks_matrix 119 8.3 0.000 0.001 7.241 7.383 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.240 7.382 prepare_preconditioner 11 7.9 0.000 0.000 7.113 7.127 make_preconditioner 11 8.9 0.000 0.000 7.113 7.127 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.621 6.987 dbcsr_mm_accdrv_process 12550 15.8 4.680 6.670 5.445 6.704 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.523 6.651 cp_fm_upper_to_full 72 14.2 3.209 4.628 3.209 4.628 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.147 4.154 calculate_rho_elec 119 8.7 0.118 0.121 4.147 4.154 init_scf_run 11 5.9 0.000 0.001 3.915 3.915 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.914 3.915 sum_up_and_integrate 119 10.3 0.001 0.001 3.874 3.881 integrate_v_rspace 119 11.3 0.003 0.003 3.864 3.871 qs_ot_get_p 119 10.4 0.001 0.001 3.584 3.719 mp_waitall_1 94719 16.7 2.573 3.600 2.573 3.600 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.888 3.289 dbcsr_complete_redistribute 329 12.2 0.288 0.295 2.085 2.945 make_m2s 4572 13.5 0.038 0.038 2.515 2.704 pw_transfer 1439 11.6 0.068 0.068 2.688 2.692 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.590 2.594 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.741 2.584 make_images 4572 14.5 0.354 0.387 2.393 2.581 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.248 2.556 apply_single 119 13.6 0.000 0.000 2.247 2.556 calculate_first_density_matrix 1 7.0 0.000 0.000 2.387 2.388 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.466 2.388 mp_alltoall_i22 627 13.8 1.511 2.369 1.511 2.369 calculate_dm_sparse 119 9.5 0.000 0.001 2.339 2.364 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.487 2.325 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.143 2.193 fft_wrap_pw1pw2_140 487 13.2 0.575 0.583 2.171 2.177 density_rs2pw 119 9.7 0.003 0.003 2.144 2.173 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.147 2.151 grid_integrate_task_list 119 12.3 2.092 2.130 2.092 2.130 ot_diis_step 108 11.5 0.014 0.014 2.091 2.091 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.076 2.077 acc_transpose_blocks 9144 15.5 0.043 0.044 1.862 1.877 mp_sum_l 7287 12.8 1.080 1.832 1.080 1.832 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.776 1.777 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.771 1.771 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.746 1.761 fft3d_ps 1201 14.6 0.596 0.605 1.687 1.691 cp_fm_cholesky_invert 11 10.9 1.580 1.583 1.580 1.583 grid_collocate_task_list 119 9.7 1.531 1.557 1.531 1.557 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.475 1.475 cp_fm_diag_elpa_base 50 14.0 1.325 1.381 1.472 1.472 wfi_extrapolate 11 7.9 0.001 0.001 1.462 1.462 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.159 1.456 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.377 1.398 make_images_data 4572 15.5 0.046 0.049 1.116 1.359 potential_pw2rs 119 12.3 0.014 0.014 1.353 1.355 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.304 1.311 mp_alltoall_d11v 2130 13.8 1.248 1.289 1.248 1.289 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.102 1.119 acc_transpose_blocks_sync 27432 16.5 1.102 1.118 1.102 1.118 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.030 mp_alltoall_z22v 1201 16.6 0.955 0.977 0.955 0.977 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.934 0.947 qs_create_task_list 11 7.9 0.001 0.001 0.930 0.941 generate_qs_task_list 11 8.9 0.366 0.385 0.929 0.940 jit_kernel_multiply 5 15.4 0.735 0.919 0.735 0.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.970000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.727273, yerr=16.613745 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.350400E+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 1003848. 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 0.020 0.059 82.446 82.448 qs_mol_dyn_low 1 2.0 0.003 0.003 82.049 82.058 qs_forces 11 3.9 0.004 0.013 81.974 81.975 qs_energies 11 4.9 0.005 0.030 79.108 79.119 scf_env_do_scf 11 5.9 0.000 0.001 70.093 70.095 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.394 64.394 dbcsr_multiply_generic 2055 12.4 0.106 0.109 50.821 51.058 qs_scf_new_mos 99 7.5 0.000 0.001 47.274 47.405 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.273 47.405 ot_scf_mini 99 9.5 0.002 0.002 44.904 45.040 multiply_cannon 2055 13.4 0.185 0.189 42.566 43.295 velocity_verlet 10 3.0 0.001 0.002 43.150 43.150 multiply_cannon_loop 2055 14.4 1.784 1.828 41.534 42.327 ot_mini 99 10.5 0.001 0.001 26.448 26.579 qs_ot_get_derivative 99 11.5 0.001 0.001 19.599 19.742 multiply_cannon_multrec 49320 15.4 11.492 12.166 17.544 18.340 rebuild_ks_matrix 110 8.3 0.000 0.001 14.593 14.710 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.593 14.710 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.795 12.897 mp_waitall_1 220248 16.4 10.535 11.311 10.535 11.311 multiply_cannon_sync_h2d 49320 15.4 9.687 10.156 9.687 10.156 qs_ot_get_p 110 10.4 0.001 0.001 10.010 10.144 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.549 8.095 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.242 7.837 apply_single 110 13.6 0.000 0.001 7.242 7.836 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.290 7.470 sum_up_and_integrate 110 10.3 0.002 0.003 7.063 7.075 integrate_v_rspace 110 11.3 0.003 0.004 7.038 7.055 init_scf_run 11 5.9 0.000 0.001 6.870 6.870 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.870 6.870 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.780 6.800 ot_diis_step 99 11.5 0.006 0.006 6.609 6.609 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.357 6.494 calculate_rho_elec 110 8.6 0.021 0.024 6.357 6.494 dbcsr_mm_accdrv_process 87628 16.1 2.966 3.097 5.921 6.254 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.896 5.897 init_scf_loop 11 6.9 0.000 0.000 5.672 5.672 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.242 5.308 cp_fm_diag_elpa 48 13.0 0.001 0.001 5.279 5.299 cp_fm_diag_elpa_base 48 14.0 5.265 5.288 5.276 5.297 mp_sum_l 6594 12.7 3.791 4.523 3.791 4.523 make_m2s 4110 13.4 0.061 0.066 4.010 4.106 wfi_extrapolate 11 7.9 0.001 0.001 4.077 4.077 make_images 4110 14.4 0.177 0.189 3.914 4.014 calculate_dm_sparse 110 9.5 0.001 0.001 3.785 3.915 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.579 3.582 density_rs2pw 110 9.6 0.004 0.005 3.388 3.582 prepare_preconditioner 11 7.9 0.000 0.000 3.501 3.518 make_preconditioner 11 8.9 0.000 0.000 3.501 3.518 grid_integrate_task_list 110 12.3 3.274 3.425 3.274 3.425 multiply_cannon_metrocomm1 49320 15.4 0.065 0.067 2.338 3.394 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.296 3.334 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.217 3.258 pw_transfer 1331 11.6 0.055 0.067 3.141 3.226 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.133 3.166 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.052 3.136 jit_kernel_multiply 13 15.9 2.675 2.744 2.675 2.744 calculate_first_density_matrix 1 7.0 0.000 0.001 2.684 2.699 fft_wrap_pw1pw2_140 451 13.1 0.390 0.429 2.582 2.668 potential_pw2rs 110 12.3 0.006 0.006 2.642 2.660 mp_alltoall_d11v 2046 13.8 2.081 2.640 2.081 2.640 acc_transpose_blocks 49320 15.4 0.211 0.221 2.548 2.622 fft3d_ps 1111 14.6 0.792 0.881 2.347 2.403 grid_collocate_task_list 110 9.6 2.158 2.297 2.158 2.297 transfer_rs2pw 451 10.6 0.005 0.006 1.938 2.142 mp_waitany 14300 13.8 1.832 2.131 1.832 2.131 mp_sum_d 3889 11.9 1.382 1.963 1.382 1.963 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.928 1.941 cp_fm_cholesky_invert 11 10.9 1.930 1.934 1.930 1.934 make_images_data 4110 15.4 0.043 0.047 1.807 1.931 hybrid_alltoall_any 4261 16.3 0.084 0.483 1.572 1.806 transfer_pw2rs 451 13.1 0.006 0.007 1.770 1.782 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.689 1.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.448000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.272727, yerr=2.799055 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 596.516864E+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 1935304. 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 0.034 0.078 69.666 69.672 qs_mol_dyn_low 1 2.0 0.003 0.003 69.373 69.384 qs_forces 11 3.9 0.003 0.003 69.300 69.302 qs_energies 11 4.9 0.005 0.007 65.952 65.955 scf_env_do_scf 11 5.9 0.000 0.001 57.447 57.450 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.655 49.657 dbcsr_multiply_generic 2055 12.4 0.115 0.118 38.074 38.210 velocity_verlet 10 3.0 0.001 0.002 36.455 36.457 qs_scf_new_mos 99 7.5 0.001 0.001 33.622 33.757 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.622 33.756 multiply_cannon 2055 13.4 0.224 0.243 31.370 32.473 ot_scf_mini 99 9.5 0.003 0.003 31.947 32.090 multiply_cannon_loop 2055 14.4 1.171 1.201 30.081 30.787 ot_mini 99 10.5 0.001 0.001 18.506 18.656 multiply_cannon_multrec 24660 15.4 6.997 8.853 14.053 15.709 rebuild_ks_matrix 110 8.3 0.000 0.000 13.617 13.687 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.616 13.687 qs_ot_get_derivative 99 11.5 0.001 0.001 12.729 12.876 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.978 12.040 mp_waitall_1 176588 16.5 7.587 10.171 7.587 10.171 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.105 8.046 init_scf_loop 11 6.9 0.000 0.000 7.750 7.750 multiply_cannon_sync_h2d 24660 15.4 6.413 7.715 6.413 7.715 dbcsr_mm_accdrv_process 52282 16.1 5.405 6.216 6.885 7.188 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.481 7.180 apply_single 110 13.6 0.000 0.001 6.481 7.180 qs_ot_get_p 110 10.4 0.001 0.001 6.761 6.957 sum_up_and_integrate 110 10.3 0.001 0.003 6.438 6.449 integrate_v_rspace 110 11.3 0.002 0.003 6.411 6.424 init_scf_run 11 5.9 0.000 0.001 6.130 6.130 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.129 6.130 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.008 6.016 calculate_rho_elec 110 8.6 0.039 0.047 6.008 6.015 prepare_preconditioner 11 7.9 0.000 0.000 5.727 5.747 make_preconditioner 11 8.9 0.000 0.000 5.727 5.746 ot_diis_step 99 11.5 0.010 0.010 5.729 5.729 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.766 5.474 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.288 5.444 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.813 4.834 make_m2s 4110 13.4 0.057 0.060 4.305 4.736 make_images 4110 14.4 0.409 0.469 4.195 4.622 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.340 4.340 pw_transfer 1331 11.6 0.066 0.074 3.621 3.757 cp_fm_diag_elpa 48 13.0 0.001 0.003 3.715 3.726 cp_fm_diag_elpa_base 48 14.0 3.661 3.687 3.710 3.720 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.514 3.652 wfi_extrapolate 11 7.9 0.001 0.001 3.544 3.544 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.337 3.417 density_rs2pw 110 9.6 0.004 0.004 3.239 3.392 grid_integrate_task_list 110 12.3 3.161 3.309 3.161 3.309 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.292 3.293 fft_wrap_pw1pw2_140 451 13.1 0.459 0.476 2.959 3.099 calculate_dm_sparse 110 9.5 0.001 0.001 2.979 3.010 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.899 2.937 hybrid_alltoall_any 4261 16.3 0.106 0.459 2.040 2.807 make_images_data 4110 15.4 0.049 0.053 2.336 2.801 fft3d_ps 1111 14.6 1.110 1.336 2.612 2.770 cp_fm_cholesky_invert 11 10.9 2.674 2.681 2.674 2.681 mp_sum_l 6594 12.7 1.798 2.553 1.798 2.553 calculate_first_density_matrix 1 7.0 0.000 0.000 2.486 2.489 potential_pw2rs 110 12.3 0.009 0.009 2.319 2.329 grid_collocate_task_list 110 9.6 2.170 2.316 2.170 2.316 jit_kernel_multiply 11 16.3 1.113 2.085 1.113 2.085 mp_alltoall_d11v 2046 13.8 1.792 2.009 1.792 2.009 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.976 1.999 acc_transpose_blocks 24660 15.4 0.114 0.117 1.964 1.997 qs_energies_init_hamiltonians 11 5.9 0.000 0.003 1.853 1.854 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.796 1.807 transfer_rs2pw 451 10.6 0.006 0.007 1.496 1.657 mp_allgather_i34 2055 14.4 0.597 1.607 0.597 1.607 multiply_cannon_metrocomm4 22605 15.4 0.078 0.084 0.765 1.604 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.541 1.550 build_core_hamiltonian_matrix_ 11 4.9 0.003 0.020 1.389 1.506 dbcsr_complete_redistribute 325 12.2 0.252 0.338 1.232 1.497 mp_irecv_dv 57340 16.2 0.637 1.485 0.637 1.485 mp_waitany 10164 13.8 1.205 1.418 1.205 1.418 cp_fm_cholesky_decompose 22 10.9 1.403 1.410 1.403 1.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.672000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.363636, yerr=7.227130 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 669.175808E+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 0.020 0.091 60.429 60.446 qs_mol_dyn_low 1 2.0 0.003 0.003 60.092 60.107 qs_forces 11 3.9 0.003 0.003 59.743 59.744 qs_energies 11 4.9 0.002 0.002 56.544 56.547 scf_env_do_scf 11 5.9 0.000 0.001 48.558 48.559 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.861 39.862 velocity_verlet 10 3.0 0.011 0.015 33.041 33.052 dbcsr_multiply_generic 2055 12.4 0.106 0.111 28.778 29.014 qs_scf_new_mos 99 7.5 0.001 0.001 25.201 25.287 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.201 25.286 ot_scf_mini 99 9.5 0.002 0.002 23.945 24.048 multiply_cannon 2055 13.4 0.213 0.222 22.507 23.721 multiply_cannon_loop 2055 14.4 0.820 0.862 21.336 22.358 ot_mini 99 10.5 0.001 0.001 13.683 13.780 rebuild_ks_matrix 110 8.3 0.000 0.000 12.145 12.263 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.144 12.263 multiply_cannon_multrec 16440 15.4 3.731 4.795 9.950 10.919 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.689 10.794 mp_waitall_1 139946 16.5 6.791 10.008 6.791 10.008 qs_ot_get_derivative 99 11.5 0.001 0.001 9.276 9.377 init_scf_loop 11 6.9 0.000 0.000 8.662 8.663 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.170 7.277 prepare_preconditioner 11 7.9 0.000 0.000 6.889 6.904 make_preconditioner 11 8.9 0.000 0.000 6.889 6.904 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.182 6.544 sum_up_and_integrate 110 10.3 0.001 0.002 6.291 6.306 integrate_v_rspace 110 11.3 0.003 0.003 6.265 6.279 dbcsr_mm_accdrv_process 34862 16.1 5.354 5.714 6.062 6.194 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.779 5.788 calculate_rho_elec 110 8.6 0.058 0.059 5.779 5.788 init_scf_run 11 5.9 0.000 0.001 5.584 5.585 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.584 5.584 qs_ot_get_p 110 10.4 0.001 0.001 5.393 5.510 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.926 5.358 apply_single 110 13.6 0.000 0.000 4.926 5.357 make_m2s 4110 13.4 0.049 0.051 4.205 4.575 make_images 4110 14.4 0.400 0.518 4.090 4.459 ot_diis_step 99 11.5 0.010 0.011 4.378 4.378 multiply_cannon_sync_h2d 16440 15.4 3.279 3.901 3.279 3.901 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.173 3.797 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.768 3.784 pw_transfer 1331 11.6 0.065 0.073 3.597 3.607 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.490 3.501 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.391 3.391 grid_integrate_task_list 110 12.3 3.210 3.369 3.210 3.369 density_rs2pw 110 9.6 0.004 0.004 2.995 3.197 fft_wrap_pw1pw2_140 451 13.1 0.578 0.585 3.010 3.026 wfi_extrapolate 11 7.9 0.001 0.001 3.015 3.016 cp_fm_diag_elpa 48 13.0 0.001 0.003 2.856 2.865 make_images_data 4110 15.4 0.045 0.050 2.359 2.861 cp_fm_diag_elpa_base 48 14.0 2.787 2.819 2.851 2.860 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.813 2.814 hybrid_alltoall_any 4261 16.3 0.108 0.382 2.052 2.746 cp_fm_cholesky_invert 11 10.9 2.729 2.735 2.729 2.735 calculate_dm_sparse 110 9.5 0.001 0.001 2.597 2.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.463 2.509 calculate_first_density_matrix 1 7.0 0.000 0.000 2.478 2.479 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.420 2.474 fft3d_ps 1111 14.6 1.092 1.100 2.433 2.447 grid_collocate_task_list 110 9.6 2.223 2.385 2.223 2.385 multiply_cannon_metrocomm4 14385 15.4 0.048 0.053 0.859 2.318 mp_irecv_dv 48980 15.7 0.784 2.186 0.784 2.186 potential_pw2rs 110 12.3 0.011 0.012 2.128 2.133 mp_sum_l 6594 12.7 1.480 2.029 1.480 2.029 dbcsr_complete_redistribute 325 12.2 0.333 0.362 1.529 1.989 mp_alltoall_d11v 2046 13.8 1.824 1.982 1.824 1.982 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.958 1.959 cp_fm_upper_to_full 70 14.2 1.381 1.773 1.381 1.773 acc_transpose_blocks 16440 15.4 0.076 0.078 1.611 1.725 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.662 cp_fm_cholesky_decompose 22 10.9 1.599 1.619 1.599 1.619 mp_allgather_i34 2055 14.4 0.482 1.564 0.482 1.564 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.528 1.540 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.507 transfer_rs2pw 451 10.6 0.005 0.006 1.288 1.502 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.030 1.474 mp_waitany 17072 13.8 1.132 1.343 1.132 1.343 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.300 1.317 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.446000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.818182, yerr=8.122004 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 729.948160E+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 0.032 66.605 66.607 qs_mol_dyn_low 1 2.0 0.003 0.003 66.333 66.344 qs_forces 11 3.9 0.012 0.013 66.261 66.262 qs_energies 11 4.9 0.003 0.003 62.827 62.831 scf_env_do_scf 11 5.9 0.000 0.001 54.499 54.502 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.689 42.689 velocity_verlet 10 3.0 0.002 0.002 37.832 37.834 dbcsr_multiply_generic 2055 12.4 0.113 0.119 31.026 31.223 qs_scf_new_mos 99 7.5 0.001 0.001 27.916 28.037 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.916 28.037 ot_scf_mini 99 9.5 0.002 0.003 26.209 26.316 multiply_cannon 2055 13.4 0.236 0.252 23.632 24.733 multiply_cannon_loop 2055 14.4 1.422 1.487 22.178 22.750 ot_mini 99 10.5 0.001 0.001 15.024 15.158 multiply_cannon_multrec 24660 15.4 4.100 6.975 13.044 14.212 rebuild_ks_matrix 110 8.3 0.000 0.000 12.091 12.198 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.091 12.197 init_scf_loop 11 6.9 0.000 0.000 11.770 11.770 qs_ot_get_derivative 99 11.5 0.001 0.001 10.860 10.971 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.665 10.755 prepare_preconditioner 11 7.9 0.000 0.000 10.003 10.022 make_preconditioner 11 8.9 0.000 0.000 10.003 10.022 dbcsr_mm_accdrv_process 52304 16.0 7.716 8.886 8.783 9.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.178 9.655 sum_up_and_integrate 110 10.3 0.001 0.002 6.299 6.314 integrate_v_rspace 110 11.3 0.003 0.003 6.273 6.287 qs_ot_get_p 110 10.4 0.001 0.001 5.981 6.136 make_m2s 4110 13.4 0.060 0.063 5.709 6.090 mp_waitall_1 121746 16.5 4.408 6.076 4.408 6.076 make_images 4110 14.4 0.579 0.698 5.566 5.944 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.916 5.928 calculate_rho_elec 110 8.6 0.078 0.081 5.916 5.927 init_scf_run 11 5.9 0.000 0.001 5.591 5.591 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.590 5.591 cp_fm_upper_to_full 70 14.2 3.366 4.886 3.366 4.886 ot_diis_step 99 11.5 0.011 0.011 4.126 4.126 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.045 4.113 apply_single 110 13.6 0.000 0.000 4.044 4.113 qs_ot_p2m_diag 48 11.0 0.055 0.065 4.062 4.078 dbcsr_complete_redistribute 325 12.2 0.426 0.469 2.775 3.933 pw_transfer 1331 11.6 0.065 0.074 3.726 3.760 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.620 3.656 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.600 3.650 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.489 3.489 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.412 3.473 grid_integrate_task_list 110 12.3 3.275 3.407 3.275 3.407 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.214 3.360 hybrid_alltoall_any 4261 16.3 0.122 0.457 2.415 3.320 make_images_data 4110 15.4 0.048 0.052 2.890 3.302 density_rs2pw 110 9.6 0.004 0.004 3.015 3.164 fft_wrap_pw1pw2_140 451 13.1 0.611 0.632 3.103 3.143 calculate_dm_sparse 110 9.5 0.001 0.001 3.020 3.059 wfi_extrapolate 11 7.9 0.001 0.001 3.051 3.051 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.816 2.945 cp_fm_diag_elpa 48 13.0 0.001 0.001 2.934 2.944 cp_fm_diag_elpa_base 48 14.0 2.785 2.844 2.931 2.942 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.312 2.912 mp_alltoall_i22 605 13.7 1.684 2.862 1.684 2.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.856 2.858 cp_fm_cholesky_invert 11 10.9 2.738 2.748 2.738 2.748 acc_transpose_blocks 24660 15.4 0.112 0.114 2.435 2.543 multiply_cannon_sync_h2d 24660 15.4 2.380 2.526 2.380 2.526 fft3d_ps 1111 14.6 1.086 1.120 2.502 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.454 2.486 calculate_first_density_matrix 1 7.0 0.000 0.000 2.445 2.448 grid_collocate_task_list 110 9.6 2.265 2.417 2.265 2.417 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.230 2.231 mp_alltoall_d11v 2046 13.8 1.925 2.180 1.925 2.180 potential_pw2rs 110 12.3 0.013 0.013 2.077 2.082 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.818 1.852 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.706 cp_fm_cholesky_decompose 22 10.9 1.655 1.705 1.655 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.669 1.684 mp_sum_l 6594 12.7 1.007 1.578 1.007 1.578 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.557 1.576 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.844 1.517 acc_transpose_blocks_sync 73980 16.4 1.409 1.503 1.409 1.503 mp_allgather_i34 2055 14.4 0.536 1.471 0.536 1.471 jit_kernel_multiply 8 16.0 0.717 1.436 0.717 1.436 mp_irecv_dv 62702 16.1 0.738 1.431 0.738 1.431 transfer_rs2pw 451 10.6 0.005 0.005 1.227 1.370 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.607000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.000000, yerr=8.034019 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 858.583040E+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 0.010 0.031 57.010 57.011 qs_mol_dyn_low 1 2.0 0.003 0.003 56.759 56.771 qs_forces 11 3.9 0.003 0.003 56.662 56.663 qs_energies 11 4.9 0.001 0.002 52.990 52.995 scf_env_do_scf 11 5.9 0.000 0.001 44.650 44.651 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 36.379 36.381 velocity_verlet 10 3.0 0.002 0.002 32.210 32.214 dbcsr_multiply_generic 2055 12.4 0.105 0.110 23.838 24.002 qs_scf_new_mos 99 7.5 0.001 0.001 21.646 21.724 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.645 21.723 ot_scf_mini 99 9.5 0.002 0.002 20.374 20.444 multiply_cannon 2055 13.4 0.234 0.243 17.938 19.341 multiply_cannon_loop 2055 14.4 0.610 0.629 16.625 16.977 rebuild_ks_matrix 110 8.3 0.000 0.000 11.800 11.868 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.799 11.867 ot_mini 99 10.5 0.001 0.001 11.121 11.189 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.494 10.554 multiply_cannon_multrec 8220 15.4 3.178 4.495 7.582 8.767 init_scf_loop 11 6.9 0.000 0.000 8.221 8.223 mp_waitall_1 103326 16.6 6.318 8.124 6.318 8.124 qs_ot_get_derivative 99 11.5 0.001 0.001 7.344 7.412 prepare_preconditioner 11 7.9 0.000 0.000 6.562 6.569 make_preconditioner 11 8.9 0.000 0.000 6.562 6.569 sum_up_and_integrate 110 10.3 0.001 0.002 6.360 6.373 integrate_v_rspace 110 11.3 0.003 0.003 6.333 6.346 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.121 6.213 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.011 6.022 calculate_rho_elec 110 8.6 0.114 0.114 6.011 6.022 qs_ot_get_p 110 10.4 0.001 0.001 5.183 5.257 init_scf_run 11 5.9 0.000 0.001 5.213 5.214 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.213 5.213 dbcsr_mm_accdrv_process 17442 15.9 3.075 4.323 4.263 5.195 make_m2s 4110 13.4 0.038 0.039 4.442 4.677 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.114 4.546 make_images 4110 14.4 0.651 0.710 4.311 4.544 pw_transfer 1331 11.6 0.065 0.070 3.950 3.963 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.843 3.859 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.810 3.853 apply_single 110 13.6 0.000 0.000 3.809 3.853 ot_diis_step 99 11.5 0.012 0.012 3.751 3.752 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.705 3.711 grid_integrate_task_list 110 12.3 3.386 3.476 3.386 3.476 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.330 3.331 fft_wrap_pw1pw2_140 451 13.1 0.777 0.789 3.297 3.322 cp_fm_cholesky_invert 11 10.9 3.259 3.266 3.259 3.266 density_rs2pw 110 9.6 0.004 0.004 3.009 3.139 wfi_extrapolate 11 7.9 0.001 0.001 2.800 2.800 cp_fm_diag_elpa 48 13.0 0.001 0.001 2.779 2.786 cp_fm_diag_elpa_base 48 14.0 2.720 2.742 2.776 2.783 make_images_data 4110 15.4 0.041 0.047 2.389 2.749 hybrid_alltoall_any 4261 16.3 0.201 0.848 2.343 2.740 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.659 2.661 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.607 2.609 calculate_dm_sparse 110 9.5 0.001 0.001 2.516 2.553 fft3d_ps 1111 14.6 1.134 1.156 2.509 2.523 multiply_cannon_sync_h2d 8220 15.4 2.331 2.504 2.331 2.504 grid_collocate_task_list 110 9.6 2.365 2.491 2.365 2.491 calculate_first_density_matrix 1 7.0 0.000 0.000 2.316 2.317 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.156 2.181 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.094 2.149 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.077 2.110 potential_pw2rs 110 12.3 0.015 0.016 2.093 2.099 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 1.994 mp_alltoall_d11v 2046 13.8 1.816 1.925 1.816 1.925 cp_fm_cholesky_decompose 22 10.9 1.787 1.805 1.787 1.805 jit_kernel_multiply 10 15.6 0.869 1.740 0.869 1.740 dbcsr_complete_redistribute 325 12.2 0.595 0.629 1.582 1.675 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.636 1.644 mp_allgather_i34 2055 14.4 0.482 1.635 0.482 1.635 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.491 1.606 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.917 1.463 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.451 1.463 multiply_cannon_metrocomm4 6165 15.4 0.019 0.021 0.474 1.422 acc_transpose_blocks 8220 15.4 0.038 0.039 1.378 1.407 mp_irecv_dv 24056 15.7 0.447 1.375 0.447 1.375 qs_create_task_list 11 7.9 0.001 0.001 1.208 1.305 generate_qs_task_list 11 8.9 0.371 0.439 1.207 1.304 transfer_rs2pw 451 10.6 0.005 0.005 1.154 1.298 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.238 1.275 mp_waitany 9240 13.8 1.073 1.241 1.073 1.241 mp_alltoall_z22v 1111 16.6 1.140 1.163 1.140 1.163 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.011000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=806.363636, yerr=10.873427 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 1.378943E+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 0.039 0.071 88.264 88.268 qs_mol_dyn_low 1 2.0 0.003 0.003 87.889 87.902 qs_forces 11 3.9 0.003 0.004 87.817 87.818 qs_energies 11 4.9 0.001 0.001 83.720 83.723 scf_env_do_scf 11 5.9 0.001 0.001 73.663 73.664 velocity_verlet 10 3.0 0.002 0.005 56.182 56.188 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.010 45.012 dbcsr_multiply_generic 2055 12.4 0.119 0.124 30.040 30.179 init_scf_loop 11 6.9 0.000 0.000 28.580 28.584 qs_scf_new_mos 99 7.5 0.001 0.001 27.600 27.680 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.599 27.680 prepare_preconditioner 11 7.9 0.000 0.000 26.572 26.585 make_preconditioner 11 8.9 0.000 0.000 26.572 26.585 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.770 26.045 ot_scf_mini 99 9.5 0.002 0.002 25.800 25.877 multiply_cannon 2055 13.4 0.333 0.348 22.717 23.505 multiply_cannon_loop 2055 14.4 0.827 0.834 20.873 21.183 cp_fm_upper_to_full 70 14.2 12.906 18.429 12.906 18.429 ot_mini 99 10.5 0.001 0.001 14.585 14.658 rebuild_ks_matrix 110 8.3 0.001 0.001 13.683 13.774 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.015 13.682 13.773 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.423 12.505 dbcsr_complete_redistribute 325 12.2 1.009 1.027 7.354 10.753 multiply_cannon_multrec 8220 15.4 4.092 4.331 9.833 9.938 qs_ot_get_derivative 99 11.5 0.001 0.001 9.784 9.862 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.356 9.756 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.787 9.159 mp_alltoall_i22 605 13.7 5.423 8.792 5.423 8.792 mp_waitall_1 84994 16.7 7.724 8.703 7.724 8.703 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.125 7.163 calculate_rho_elec 110 8.6 0.225 0.225 7.125 7.163 sum_up_and_integrate 110 10.3 0.002 0.002 6.820 6.836 integrate_v_rspace 110 11.3 0.004 0.004 6.792 6.808 qs_ot_get_p 110 10.4 0.001 0.001 5.889 5.975 make_m2s 4110 13.4 0.044 0.044 5.430 5.953 dbcsr_mm_accdrv_process 11614 15.7 3.847 4.123 5.592 5.798 init_scf_run 11 5.9 0.000 0.001 5.775 5.775 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.775 5.775 make_images 4110 14.4 0.886 0.939 5.240 5.762 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.897 5.412 apply_single 110 13.6 0.000 0.000 4.897 5.412 cp_fm_cholesky_invert 11 10.9 5.370 5.375 5.370 5.375 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.996 5.288 pw_transfer 1331 11.6 0.074 0.075 4.956 4.962 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.839 4.846 ot_diis_step 99 11.5 0.015 0.016 4.782 4.783 fft_wrap_pw1pw2_140 451 13.1 1.276 1.285 4.218 4.227 qs_ot_p2m_diag 48 11.0 0.151 0.157 4.214 4.222 grid_integrate_task_list 110 12.3 3.714 3.798 3.714 3.798 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.691 3.692 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.674 3.675 hybrid_alltoall_any 4261 16.3 0.262 0.564 2.867 3.623 density_rs2pw 110 9.6 0.004 0.004 3.547 3.582 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.064 3.536 make_images_data 4110 15.4 0.045 0.048 2.875 3.536 wfi_extrapolate 11 7.9 0.001 0.001 3.353 3.353 calculate_dm_sparse 110 9.5 0.001 0.001 3.181 3.207 multiply_cannon_sync_h2d 8220 15.4 3.126 3.143 3.126 3.143 cp_fm_diag_elpa 48 13.0 0.001 0.001 3.079 3.080 cp_fm_diag_elpa_base 48 14.0 2.528 2.720 3.077 3.077 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.964 2.967 fft3d_ps 1111 14.6 1.302 1.307 2.893 2.900 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.715 2.755 grid_collocate_task_list 110 9.6 2.696 2.726 2.696 2.726 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.430 2.462 calculate_first_density_matrix 1 7.0 0.000 0.000 2.308 2.308 potential_pw2rs 110 12.3 0.022 0.022 2.263 2.267 qs_env_update_s_mstruct 11 6.9 0.002 0.008 2.187 2.243 mp_alltoall_d11v 2046 13.8 2.116 2.189 2.116 2.189 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.161 cp_fm_cholesky_decompose 22 10.9 2.029 2.049 2.029 2.049 qs_create_task_list 11 7.9 0.001 0.001 1.876 1.919 generate_qs_task_list 11 8.9 0.729 0.781 1.875 1.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.863 1.873 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.756 1.807 jit_kernel_multiply 10 15.2 1.545 1.792 1.545 1.792 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.268000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1238.090909, yerr=58.310228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.999936E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2529110. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.037 209.137 209.138 qs_mol_dyn_low 1 2.0 0.003 0.003 208.553 208.567 qs_forces 11 3.9 0.008 0.028 208.460 208.461 qs_energies 11 4.9 0.004 0.015 202.866 202.882 scf_env_do_scf 11 5.9 0.001 0.001 186.289 186.292 scf_env_do_scf_inner_loop 117 6.6 0.002 0.008 165.430 165.432 dbcsr_multiply_generic 2507 12.6 0.181 0.183 126.197 126.718 qs_scf_new_mos 117 7.6 0.001 0.001 125.777 125.983 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.776 125.982 velocity_verlet 10 3.0 0.003 0.014 124.244 124.245 ot_scf_mini 117 9.6 0.003 0.003 118.969 119.183 multiply_cannon 2507 13.6 0.240 0.249 101.716 103.084 multiply_cannon_loop 2507 14.6 2.425 2.489 99.418 100.599 ot_mini 117 10.6 0.001 0.001 66.565 66.831 multiply_cannon_multrec 60168 15.6 31.715 33.671 41.569 43.418 qs_ot_get_derivative 117 11.6 0.001 0.001 41.747 41.967 rebuild_ks_matrix 128 8.3 0.001 0.001 33.640 33.846 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.019 33.640 33.846 mp_waitall_1 267128 16.5 29.163 32.064 29.163 32.064 qs_ot_get_p 128 10.4 0.001 0.001 30.151 30.500 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.210 30.409 multiply_cannon_sync_h2d 60168 15.6 26.172 27.723 26.172 27.723 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.308 25.038 apply_single 128 13.6 0.001 0.001 24.307 25.038 ot_diis_step 117 11.6 0.008 0.008 24.533 24.534 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.459 23.517 init_scf_loop 11 6.9 0.000 0.000 20.781 20.782 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.511 20.512 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.042 20.198 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 16.146 18.791 cp_fm_diag_elpa 83 13.4 0.001 0.001 17.501 17.530 cp_fm_diag_elpa_base 83 14.4 17.424 17.465 17.496 17.524 prepare_preconditioner 11 7.9 0.000 0.000 16.207 16.258 make_preconditioner 11 8.9 0.000 0.000 16.207 16.258 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.439 15.605 make_m2s 5014 13.6 0.105 0.113 14.078 14.432 make_images 5014 14.6 0.397 0.415 13.894 14.259 sum_up_and_integrate 128 10.3 0.002 0.004 14.069 14.084 integrate_v_rspace 128 11.3 0.003 0.004 14.010 14.029 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.318 13.484 calculate_rho_elec 128 8.7 0.045 0.064 13.317 13.483 init_scf_run 11 5.9 0.000 0.001 12.342 12.343 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.342 12.343 mp_sum_l 7950 12.9 9.152 10.546 9.152 10.546 dbcsr_mm_accdrv_process 124484 16.2 4.714 4.871 9.430 9.934 cp_fm_cholesky_invert 11 10.9 9.279 9.288 9.279 9.288 wfi_extrapolate 11 7.9 0.001 0.001 9.090 9.090 calculate_dm_sparse 128 9.5 0.001 0.001 8.611 8.709 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.118 8.296 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.139 8.207 make_images_data 5014 15.6 0.067 0.073 6.956 7.895 pw_transfer 1547 11.6 0.074 0.093 7.698 7.887 multiply_cannon_metrocomm1 60168 15.6 0.093 0.096 6.312 7.855 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.495 7.682 density_rs2pw 128 9.7 0.006 0.007 6.887 7.659 grid_integrate_task_list 128 12.3 7.077 7.478 7.077 7.478 hybrid_alltoall_any 5200 16.5 0.295 2.265 6.069 7.188 fft_wrap_pw1pw2_140 523 13.2 1.126 1.167 6.534 6.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.646 6.658 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.749 5.860 fft3d_ps 1291 14.7 2.192 2.851 5.500 5.836 mp_alltoall_d11v 2415 14.1 4.426 5.657 4.426 5.657 grid_collocate_task_list 128 9.7 4.835 5.281 4.835 5.281 cp_fm_cholesky_decompose 22 10.9 4.738 4.752 4.738 4.752 potential_pw2rs 128 12.3 0.009 0.010 4.562 4.587 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.138000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.727273, yerr=6.783548 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 840.429568E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 5076829. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.030 189.581 189.582 qs_mol_dyn_low 1 2.0 0.003 0.003 189.165 189.180 qs_forces 11 3.9 0.004 0.005 189.078 189.081 qs_energies 11 4.9 0.001 0.002 182.360 182.371 scf_env_do_scf 11 5.9 0.001 0.001 165.840 165.849 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.036 133.038 velocity_verlet 10 3.0 0.001 0.002 119.081 119.082 dbcsr_multiply_generic 2507 12.6 0.189 0.195 97.595 98.835 qs_scf_new_mos 117 7.6 0.001 0.001 94.620 95.217 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.619 95.217 ot_scf_mini 117 9.6 0.004 0.004 89.795 90.449 multiply_cannon 2507 13.6 0.503 0.559 77.440 82.555 multiply_cannon_loop 2507 14.6 1.583 1.659 74.118 76.818 ot_mini 117 10.6 0.001 0.001 50.509 51.083 mp_waitall_1 214728 16.6 24.325 39.350 24.325 39.350 multiply_cannon_multrec 30084 15.6 20.795 24.859 31.589 35.965 rebuild_ks_matrix 128 8.3 0.001 0.001 32.134 32.808 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.134 32.808 init_scf_loop 11 6.9 0.000 0.000 32.714 32.715 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.897 29.508 multiply_cannon_metrocomm3 30084 15.6 0.096 0.104 15.959 29.202 qs_ot_get_derivative 117 11.6 0.001 0.002 28.239 28.882 prepare_preconditioner 11 7.9 0.000 0.000 28.434 28.508 make_preconditioner 11 8.9 0.000 0.000 28.434 28.508 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.120 27.656 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.349 23.551 apply_single 128 13.6 0.001 0.001 22.349 23.551 ot_diis_step 117 11.6 0.014 0.015 22.093 22.095 qs_ot_get_p 128 10.4 0.001 0.001 21.376 22.032 multiply_cannon_sync_h2d 30084 15.6 17.790 20.426 17.790 20.426 cp_fm_cholesky_invert 11 10.9 16.667 16.680 16.667 16.680 qs_ot_p2m_diag 83 11.4 0.189 0.217 16.485 16.520 make_m2s 5014 13.6 0.089 0.094 14.221 15.792 make_images 5014 14.6 1.179 1.370 14.008 15.577 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.264 15.265 sum_up_and_integrate 128 10.3 0.002 0.004 13.948 13.980 integrate_v_rspace 128 11.3 0.003 0.004 13.888 13.922 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.349 13.392 calculate_rho_elec 128 8.7 0.087 0.104 13.349 13.392 cp_fm_diag_elpa 83 13.4 0.001 0.001 12.096 12.136 cp_fm_diag_elpa_base 83 14.4 11.839 11.932 12.090 12.125 init_scf_run 11 5.9 0.000 0.001 11.720 11.722 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.720 11.722 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.159 11.627 multiply_cannon_metrocomm4 27577 15.6 0.105 0.120 3.927 11.140 dbcsr_mm_accdrv_process 62242 16.2 5.469 6.110 10.243 10.794 mp_irecv_dv 69486 16.3 3.720 10.733 3.720 10.733 make_images_data 5014 15.6 0.067 0.076 8.361 10.326 hybrid_alltoall_any 5200 16.5 0.351 1.565 7.179 9.615 pw_transfer 1547 11.6 0.085 0.095 8.547 8.617 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.324 8.398 wfi_extrapolate 11 7.9 0.001 0.001 8.351 8.352 density_rs2pw 128 9.7 0.006 0.007 7.042 7.681 grid_integrate_task_list 128 12.3 7.148 7.493 7.148 7.493 fft_wrap_pw1pw2_140 523 13.2 1.212 1.238 7.370 7.459 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.288 7.040 cp_fm_cholesky_decompose 22 10.9 6.917 6.993 6.917 6.993 calculate_dm_sparse 128 9.5 0.001 0.001 6.588 6.724 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.206 6.216 mp_sum_l 7950 12.9 4.132 6.071 4.132 6.071 fft3d_ps 1291 14.7 2.840 3.009 5.888 5.943 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.308 5.517 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.423 5.498 grid_collocate_task_list 128 9.7 5.011 5.352 5.011 5.352 mp_alltoall_d11v 2415 14.1 4.161 5.248 4.161 5.248 mp_allgather_i34 2507 14.6 1.838 5.020 1.838 5.020 potential_pw2rs 128 12.3 0.016 0.019 4.471 4.491 mp_sum_d 4465 12.1 2.668 4.018 2.668 4.018 dbcsr_complete_redistribute 395 12.7 0.773 0.880 3.140 4.003 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.582000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.363636, yerr=2.012359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 941.715456E+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 0.010 0.029 175.121 175.122 qs_mol_dyn_low 1 2.0 0.003 0.003 174.730 174.744 qs_forces 11 3.9 0.004 0.005 174.633 174.635 qs_energies 11 4.9 0.009 0.010 168.114 168.123 scf_env_do_scf 11 5.9 0.001 0.001 152.532 152.533 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.740 117.742 velocity_verlet 10 3.0 0.001 0.002 112.126 112.128 dbcsr_multiply_generic 2507 12.6 0.180 0.185 81.944 83.046 qs_scf_new_mos 117 7.6 0.001 0.001 80.694 81.047 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.694 81.046 ot_scf_mini 117 9.6 0.003 0.004 76.458 76.836 multiply_cannon 2507 13.6 0.505 0.522 62.009 66.377 multiply_cannon_loop 2507 14.6 1.139 1.215 59.362 62.384 ot_mini 117 10.6 0.001 0.001 42.626 43.027 mp_waitall_1 170520 16.6 25.191 35.014 25.191 35.014 init_scf_loop 11 6.9 0.000 0.000 34.687 34.688 prepare_preconditioner 11 7.9 0.000 0.000 30.705 30.752 make_preconditioner 11 8.9 0.000 0.000 30.705 30.752 rebuild_ks_matrix 128 8.3 0.001 0.001 30.162 30.729 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.162 30.728 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.394 29.751 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.188 27.709 multiply_cannon_multrec 20056 15.6 12.999 16.166 22.366 25.476 multiply_cannon_metrocomm3 20056 15.6 0.062 0.065 15.569 25.049 qs_ot_get_derivative 117 11.6 0.001 0.002 22.905 23.271 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.774 20.744 apply_single 128 13.6 0.001 0.001 19.774 20.744 qs_ot_get_p 128 10.4 0.001 0.001 19.154 19.617 ot_diis_step 117 11.6 0.018 0.018 19.610 19.610 make_m2s 5014 13.6 0.079 0.085 15.005 15.656 make_images 5014 14.6 1.161 1.264 14.771 15.417 multiply_cannon_sync_h2d 20056 15.6 13.541 15.186 13.541 15.186 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.855 14.865 cp_fm_cholesky_invert 11 10.9 14.340 14.349 14.340 14.349 sum_up_and_integrate 128 10.3 0.002 0.003 13.965 13.991 integrate_v_rspace 128 11.3 0.003 0.004 13.906 13.934 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.780 13.781 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.573 13.603 calculate_rho_elec 128 8.7 0.130 0.145 13.572 13.602 cp_fm_diag_elpa 83 13.4 0.001 0.001 10.572 10.590 cp_fm_diag_elpa_base 83 14.4 10.151 10.297 10.567 10.587 init_scf_run 11 5.9 0.000 0.001 10.524 10.524 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.524 10.524 make_images_data 5014 15.6 0.062 0.072 9.077 10.177 hybrid_alltoall_any 5200 16.5 0.449 2.029 7.743 9.582 multiply_cannon_metrocomm4 17549 15.6 0.067 0.077 3.526 9.506 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.020 9.296 mp_irecv_dv 50230 16.2 3.396 9.236 3.396 9.236 dbcsr_mm_accdrv_process 41502 16.2 5.607 5.959 8.829 8.981 pw_transfer 1547 11.6 0.085 0.100 8.707 8.810 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.483 8.592 grid_integrate_task_list 128 12.3 7.296 7.726 7.296 7.726 fft_wrap_pw1pw2_140 523 13.2 1.305 1.338 7.533 7.655 wfi_extrapolate 11 7.9 0.001 0.001 7.443 7.444 density_rs2pw 128 9.7 0.006 0.006 6.927 7.334 cp_fm_cholesky_decompose 22 10.9 7.277 7.296 7.277 7.296 cp_fm_upper_to_full 105 14.8 5.703 7.183 5.703 7.183 dbcsr_complete_redistribute 395 12.7 1.182 1.227 4.591 6.336 fft3d_ps 1291 14.7 2.761 2.993 5.858 5.931 calculate_dm_sparse 128 9.5 0.001 0.001 5.856 5.929 grid_collocate_task_list 128 9.7 5.164 5.563 5.164 5.563 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.483 5.491 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.638 5.272 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.414 5.152 mp_alltoall_d11v 2415 14.1 4.322 4.782 4.322 4.782 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.561 4.723 mp_sum_l 7950 12.9 3.093 4.701 3.093 4.701 potential_pw2rs 128 12.3 0.021 0.023 4.390 4.405 mp_allgather_i34 2507 14.6 1.143 4.385 1.143 4.385 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.981 4.018 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.293 4.001 mp_alltoall_i22 716 14.1 1.898 3.764 1.898 3.764 qs_energies_init_hamiltonians 11 5.9 0.009 0.020 3.760 3.761 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.472 3.518 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.122000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.545455, yerr=10.628980 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/18/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 4.353791E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.139339E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58205. MP_Allreduce 11082 1082. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 188.175 188.176 qs_mol_dyn_low 1 2.0 0.003 0.003 187.788 187.802 qs_forces 11 3.9 0.004 0.005 187.160 187.168 qs_energies 11 4.9 0.002 0.004 180.070 180.082 scf_env_do_scf 11 5.9 0.001 0.001 163.402 163.417 velocity_verlet 10 3.0 0.011 0.014 125.028 125.054 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 116.886 116.887 dbcsr_multiply_generic 2507 12.6 0.187 0.194 80.486 81.190 qs_scf_new_mos 117 7.6 0.001 0.001 80.641 80.992 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.640 80.991 ot_scf_mini 117 9.6 0.003 0.004 76.076 76.409 multiply_cannon 2507 13.6 0.549 0.586 55.676 59.036 multiply_cannon_loop 2507 14.6 1.843 1.945 52.123 53.851 init_scf_loop 11 6.9 0.000 0.000 46.394 46.395 ot_mini 117 10.6 0.001 0.001 42.865 43.175 prepare_preconditioner 11 7.9 0.000 0.000 42.317 42.341 make_preconditioner 11 8.9 0.000 0.000 42.317 42.341 make_full_inverse_cholesky 11 9.9 0.011 0.020 35.997 41.046 multiply_cannon_multrec 30084 15.6 13.603 19.295 26.528 31.851 rebuild_ks_matrix 128 8.3 0.001 0.001 29.280 29.597 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.279 29.596 mp_waitall_1 147882 16.7 17.282 26.871 17.282 26.871 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.429 26.715 qs_ot_get_derivative 117 11.6 0.002 0.002 23.273 23.613 make_m2s 5014 13.6 0.096 0.101 20.477 21.315 make_images 5014 14.6 1.956 2.304 20.169 21.007 qs_ot_get_p 128 10.4 0.001 0.001 19.327 19.676 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.987 19.534 apply_single 128 13.6 0.001 0.001 18.987 19.534 ot_diis_step 117 11.6 0.017 0.018 19.463 19.464 cp_fm_upper_to_full 105 14.8 11.505 16.959 11.505 16.959 cp_fm_cholesky_invert 11 10.9 16.250 16.259 16.250 16.259 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.141 15.191 multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.422 14.985 sum_up_and_integrate 128 10.3 0.002 0.003 13.964 13.990 integrate_v_rspace 128 11.3 0.003 0.004 13.904 13.932 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.700 13.731 calculate_rho_elec 128 8.7 0.173 0.189 13.699 13.730 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.728 13.730 dbcsr_mm_accdrv_process 62264 16.2 8.487 9.236 12.495 12.972 dbcsr_complete_redistribute 395 12.7 1.503 1.618 8.947 12.825 make_images_data 5014 15.6 0.066 0.072 11.043 12.707 hybrid_alltoall_any 5200 16.5 0.527 2.192 9.821 11.548 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.552 11.361 multiply_cannon_sync_h2d 30084 15.6 10.429 11.282 10.429 11.282 init_scf_run 11 5.9 0.000 0.001 10.765 10.766 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.764 10.766 cp_fm_diag_elpa 83 13.4 0.001 0.001 10.638 10.650 cp_fm_diag_elpa_base 83 14.4 9.670 9.991 10.631 10.644 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.786 10.032 transfer_fm_to_dbcsr 11 9.9 0.002 0.009 6.297 10.012 mp_alltoall_i22 716 14.1 5.572 9.436 5.572 9.436 pw_transfer 1547 11.6 0.085 0.100 8.901 8.968 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.676 8.750 grid_integrate_task_list 128 12.3 7.497 7.897 7.497 7.897 fft_wrap_pw1pw2_140 523 13.2 1.445 1.476 7.733 7.815 wfi_extrapolate 11 7.9 0.001 0.001 7.699 7.699 cp_fm_cholesky_decompose 22 10.9 7.525 7.620 7.525 7.620 multiply_cannon_metrocomm4 25070 15.6 0.085 0.097 2.834 7.366 mp_irecv_dv 76098 16.2 2.676 7.084 2.676 7.084 density_rs2pw 128 9.7 0.006 0.006 6.714 7.059 calculate_dm_sparse 128 9.5 0.001 0.001 6.250 6.344 fft3d_ps 1291 14.7 2.849 2.902 5.856 5.917 grid_collocate_task_list 128 9.7 5.280 5.736 5.280 5.736 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.484 5.536 mp_alltoall_d11v 2415 14.1 4.889 5.357 4.889 5.357 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.479 4.567 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.389 4.502 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.398 4.400 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.249 4.310 potential_pw2rs 128 12.3 0.023 0.023 4.223 4.230 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.176000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1076.727273, yerr=15.632663 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/19/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 5.909858E+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 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.524204E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57892. MP_Allreduce 11137 1164. MP_Sync 87 MP_Alltoall 1724 18848449. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.058 173.769 173.778 qs_mol_dyn_low 1 2.0 0.003 0.003 173.354 173.369 qs_forces 11 3.9 0.004 0.005 173.250 173.254 qs_energies 11 4.9 0.002 0.002 165.833 165.840 scf_env_do_scf 11 5.9 0.001 0.001 148.513 148.524 velocity_verlet 10 3.0 0.002 0.002 113.833 113.836 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 112.355 112.356 qs_scf_new_mos 118 7.6 0.001 0.001 74.863 75.012 qs_scf_loop_do_ot 118 8.6 0.001 0.001 74.862 75.012 dbcsr_multiply_generic 2527 12.6 0.183 0.194 74.220 74.738 ot_scf_mini 118 9.6 0.003 0.004 70.328 70.479 multiply_cannon 2527 13.6 0.561 0.580 54.567 57.868 multiply_cannon_loop 2527 14.6 0.817 0.850 51.423 52.465 ot_mini 118 10.6 0.001 0.001 38.876 39.049 init_scf_loop 11 6.9 0.000 0.000 36.005 36.006 mp_waitall_1 126780 16.7 26.264 32.895 26.264 32.895 prepare_preconditioner 11 7.9 0.000 0.000 32.126 32.159 make_preconditioner 11 8.9 0.000 0.000 32.126 32.159 make_full_inverse_cholesky 11 9.9 0.017 0.027 29.980 30.244 rebuild_ks_matrix 129 8.3 0.001 0.001 29.501 29.625 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.500 29.625 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.950 27.068 multiply_cannon_multrec 10108 15.6 10.377 14.846 18.023 22.468 qs_ot_get_derivative 118 11.6 0.001 0.002 21.294 21.454 multiply_cannon_metrocomm3 10108 15.6 0.026 0.028 13.290 20.687 qs_ot_get_p 129 10.4 0.001 0.001 18.308 18.469 cp_fm_cholesky_invert 11 10.9 18.436 18.442 18.436 18.442 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.510 17.670 apply_single 129 13.6 0.001 0.001 17.509 17.669 ot_diis_step 118 11.6 0.020 0.023 17.494 17.494 make_m2s 5054 13.6 0.067 0.072 15.535 16.479 make_images 5054 14.6 2.197 2.633 15.224 16.174 sum_up_and_integrate 129 10.3 0.002 0.002 14.305 14.347 qs_ot_p2m_diag 83 11.4 0.496 0.501 14.330 14.346 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.293 14.328 calculate_rho_elec 129 8.7 0.258 0.269 14.293 14.327 integrate_v_rspace 129 11.3 0.004 0.004 14.245 14.288 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.093 13.094 multiply_cannon_sync_h2d 10108 15.6 10.756 11.282 10.756 11.282 init_scf_run 11 5.9 0.000 0.001 10.487 10.487 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.486 10.487 make_images_data 5054 15.6 0.056 0.066 9.046 10.382 hybrid_alltoall_any 5240 16.5 0.847 3.792 8.779 10.201 cp_fm_diag_elpa 83 13.4 0.002 0.002 10.150 10.161 cp_fm_diag_elpa_base 83 14.4 9.902 9.987 10.144 10.155 pw_transfer 1559 11.6 0.086 0.094 9.474 9.500 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.250 9.282 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.352 8.468 fft_wrap_pw1pw2_140 527 13.2 1.818 1.861 8.184 8.220 multiply_cannon_metrocomm1 10108 15.6 0.030 0.031 4.658 8.197 grid_integrate_task_list 129 12.3 7.818 8.182 7.818 8.182 cp_fm_cholesky_decompose 22 10.9 7.954 8.081 7.954 8.081 dbcsr_mm_accdrv_process 20926 16.1 3.252 4.585 7.300 8.012 wfi_extrapolate 11 7.9 0.001 0.001 7.461 7.461 density_rs2pw 129 9.7 0.006 0.006 6.877 7.297 calculate_dm_sparse 129 9.5 0.001 0.001 6.203 6.307 fft3d_ps 1301 14.7 2.787 2.861 5.955 5.989 grid_collocate_task_list 129 9.7 5.598 5.897 5.598 5.897 dbcsr_complete_redistribute 395 12.7 2.105 2.144 5.354 5.727 multiply_cannon_metrocomm4 7581 15.6 0.027 0.031 1.885 5.558 mp_irecv_dv 29086 15.9 1.843 5.459 1.843 5.459 mp_alltoall_d11v 2423 14.1 4.846 5.347 4.846 5.347 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.227 5.251 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.236 5.237 mp_allgather_i34 2527 14.6 1.315 5.078 1.315 5.078 potential_pw2rs 129 12.3 0.027 0.028 4.380 4.385 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.079 4.147 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.817 3.896 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.590 3.893 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.785 3.832 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.479 3.798 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.505 3.633 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.468 3.482 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.778000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1434.181818, yerr=24.278004 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1399806074880 0.0% 0.0% 100.0% flops 32 x 32 x 32 1906965479424 0.0% 0.0% 100.0% flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0% flops 9 x 22 x 32 1949309632512 0.0% 0.0% 100.0% flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0% flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0% flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0% flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0% flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0% flops 9 x 32 x 9 11360521838592 0.0% 0.0% 100.0% flops 22 x 32 x 9 14909195169792 0.0% 0.0% 100.0% flops 9 x 32 x 22 14909195169792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.080527E+12 0.0% 0.0% 100.0% flops max/rank 11.516854E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6655092288 0.0% 0.0% 100.0% number of processed stacks 1931936 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.8 marketing flops 142.438295E+12 ------------------------------------------------------------------------------- # multiplications 2464 max memory usage/rank 3.211145E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 98560 MPI messages size (bytes): total size 1.118682E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.350266E+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 44368 34435235840 4194304 < size <= 16777216 43616 373376942080 16777216 < size 9960 710866914816 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4028 58766. MP_Allreduce 11147 1503. MP_Sync 87 MP_Alltoall 1688 36934241. MP_SendRecv 1764 218624. MP_ISendRecv 1764 218624. MP_Wait 9654 MP_ISend 6312 1080635. MP_IRecv 6312 1080635. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.040 292.077 292.079 qs_mol_dyn_low 1 2.0 0.003 0.003 291.474 291.487 qs_forces 11 3.9 0.004 0.005 291.381 291.384 qs_energies 11 4.9 0.002 0.003 282.511 282.516 scf_env_do_scf 11 5.9 0.001 0.001 259.820 259.827 velocity_verlet 10 3.0 0.002 0.003 210.392 210.400 scf_env_do_scf_inner_loop 115 6.6 0.004 0.016 134.807 134.811 init_scf_loop 11 6.9 0.000 0.000 124.734 124.739 prepare_preconditioner 11 7.9 0.000 0.000 119.864 119.892 make_preconditioner 11 8.9 0.000 0.000 119.863 119.892 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.201 116.952 qs_scf_new_mos 115 7.6 0.001 0.001 91.593 91.693 qs_scf_loop_do_ot 115 8.6 0.001 0.001 91.592 91.692 ot_scf_mini 115 9.6 0.003 0.004 86.699 86.758 dbcsr_multiply_generic 2464 12.5 0.210 0.220 82.999 83.669 cp_fm_upper_to_full 105 14.8 52.902 75.490 52.902 75.490 multiply_cannon 2464 13.5 0.671 0.707 59.392 60.705 multiply_cannon_loop 2464 14.5 1.037 1.049 55.096 56.847 ot_mini 115 10.6 0.001 0.001 45.038 45.112 dbcsr_complete_redistribute 395 12.7 4.015 4.062 29.794 42.464 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.213 38.883 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.620 36.082 mp_alltoall_i22 712 14.1 21.357 34.189 21.357 34.189 cp_fm_cholesky_invert 11 10.9 34.050 34.058 34.050 34.058 mp_waitall_1 101902 16.8 29.021 34.035 29.021 34.035 rebuild_ks_matrix 126 8.3 0.001 0.001 33.874 33.980 qs_ks_build_kohn_sham_matrix 126 9.3 0.018 0.018 33.873 33.980 qs_ks_update_qs_env 126 7.6 0.001 0.001 31.388 31.477 qs_ot_get_p 126 10.4 0.001 0.001 26.490 26.572 qs_ot_get_derivative 115 11.6 0.002 0.002 24.932 24.988 qs_ot_p2m_diag 83 11.4 0.881 0.889 22.292 22.326 multiply_cannon_metrocomm3 9856 15.5 0.024 0.026 19.494 21.300 make_m2s 4928 13.5 0.076 0.078 18.796 20.478 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.449 20.451 ot_diis_step 115 11.6 0.021 0.022 20.062 20.063 make_images 4928 14.5 3.037 3.222 18.320 20.006 apply_preconditioner_dbcsr 126 12.6 0.000 0.000 19.320 19.586 apply_single 126 13.6 0.001 0.001 19.319 19.586 multiply_cannon_multrec 9856 15.5 10.178 11.961 17.891 17.964 cp_fm_diag_elpa 83 13.4 0.001 0.001 17.207 17.207 cp_fm_diag_elpa_base 83 14.4 12.778 14.415 17.201 17.202 qs_rho_update_rho_low 126 7.7 0.001 0.001 16.427 16.444 calculate_rho_elec 126 8.7 0.473 0.473 16.427 16.444 sum_up_and_integrate 126 10.3 0.002 0.002 15.963 16.051 integrate_v_rspace 126 11.3 0.004 0.005 15.901 15.990 multiply_cannon_sync_h2d 9856 15.5 14.082 14.108 14.082 14.108 hybrid_alltoall_any 5114 16.4 1.293 3.016 10.958 13.476 make_images_data 4928 15.5 0.063 0.068 10.725 13.170 init_scf_run 11 5.9 0.000 0.001 12.292 12.293 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.292 12.293 pw_transfer 1523 11.6 0.093 0.094 11.356 11.363 fft_wrap_pw1pw2 1271 12.7 0.011 0.011 11.123 11.129 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.015 10.053 fft_wrap_pw1pw2_140 515 13.2 3.012 3.052 9.901 9.910 dbcsr_mm_accdrv_process 20422 16.0 4.181 6.061 7.465 9.325 wfi_extrapolate 11 7.9 0.001 0.001 9.151 9.151 cp_fm_cholesky_decompose 22 10.9 9.075 9.094 9.075 9.094 grid_integrate_task_list 126 12.3 8.438 8.625 8.438 8.625 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.182 8.182 density_rs2pw 126 9.7 0.005 0.005 7.494 7.544 mp_alltoall_d11v 2399 14.1 7.131 7.243 7.131 7.243 calculate_dm_sparse 126 9.5 0.001 0.001 6.780 6.850 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.539 6.577 fft3d_ps 1271 14.7 2.807 2.813 6.429 6.463 grid_collocate_task_list 126 9.7 6.318 6.395 6.318 6.395 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.295 6.346 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.079000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2878.727273, yerr=167.493333 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 1.259819E+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 18957995. 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 0.013 0.056 84.932 84.933 qs_energies 1 2.0 0.000 0.000 84.461 84.467 ls_scf 1 3.0 0.000 0.000 83.561 83.566 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.394 72.537 multiply_cannon 111 7.7 0.017 0.020 55.860 56.963 multiply_cannon_loop 111 8.7 0.226 0.243 52.427 53.730 ls_scf_main 1 4.0 0.000 0.000 52.206 52.208 density_matrix_trs4 2 5.0 0.002 0.003 46.713 46.826 ls_scf_init_scf 1 4.0 0.001 0.003 28.310 28.311 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.180 27.230 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.078 25.095 mp_waitall_1 11031 10.9 22.515 25.051 22.515 25.051 multiply_cannon_multrec 2664 9.7 8.142 8.874 15.596 17.310 multiply_cannon_sync_h2d 2664 9.7 13.377 15.187 13.377 15.187 make_m2s 222 7.7 0.009 0.011 12.975 13.486 make_images 222 8.7 0.099 0.109 12.953 13.465 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.840 12.554 make_images_data 222 9.7 0.004 0.005 7.587 8.111 dbcsr_mm_accdrv_process 4760 10.4 0.587 0.702 7.073 8.073 hybrid_alltoall_any 227 10.6 0.215 1.849 6.496 7.747 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.422 7.608 dbcsr_mm_accdrv_process_sort 4760 11.4 6.287 7.218 6.287 7.218 calculate_norms 4752 9.8 5.491 6.100 5.491 6.100 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.011 5.119 mp_sum_l 887 5.1 3.043 4.441 3.043 4.441 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.269 3.380 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.045 3.288 arnoldi_extremal 4 6.8 0.000 0.000 3.239 3.270 arnoldi_normal_ev 4 7.8 0.001 0.003 3.239 3.270 mp_irecv_dv 6231 10.9 2.029 3.264 2.029 3.264 make_images_sizes 222 9.7 0.000 0.000 0.686 3.233 mp_alltoall_i44 222 10.7 0.685 3.232 0.685 3.232 build_subspace 16 8.4 0.009 0.012 3.143 3.145 ls_scf_post 1 4.0 0.000 0.000 3.045 3.050 ls_scf_store_result 1 5.0 0.000 0.000 2.840 2.882 dbcsr_special_finalize 555 9.7 0.005 0.006 2.349 2.734 dbcsr_merge_single_wm 555 10.7 0.463 0.600 2.341 2.725 make_images_pack 222 9.7 2.206 2.630 2.208 2.631 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.315 2.568 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.471 2.070 2.473 dbcsr_sort_data 658 11.4 2.135 2.458 2.135 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.283 2.367 buffer_matrices_ensure_size 222 8.7 1.767 2.163 1.767 2.163 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.762 1.763 rebuild_ks_matrix 3 7.3 0.000 0.000 1.753 1.754 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.753 1.754 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.933000, 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/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 2.172076E+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 0.036 0.052 90.333 90.334 qs_energies 1 2.0 0.000 0.000 89.824 89.837 ls_scf 1 3.0 0.000 0.001 88.482 88.495 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.450 74.755 multiply_cannon 111 7.7 0.026 0.039 52.862 57.143 ls_scf_main 1 4.0 0.000 0.001 54.721 54.727 multiply_cannon_loop 111 8.7 0.136 0.147 50.017 52.747 density_matrix_trs4 2 5.0 0.002 0.005 49.059 49.272 ls_scf_init_scf 1 4.0 0.000 0.003 30.072 30.074 mp_waitall_1 9105 10.9 20.918 29.593 20.918 29.593 ls_scf_init_matrix_S 1 5.0 0.003 0.025 28.877 28.976 multiply_cannon_multrec 1332 9.7 13.209 16.333 22.560 26.762 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.376 26.387 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.648 20.007 make_m2s 222 7.7 0.006 0.007 15.130 15.733 make_images 222 8.7 1.372 1.696 15.099 15.703 dbcsr_mm_accdrv_process 4041 10.4 0.332 0.522 8.946 10.490 dbcsr_mm_accdrv_process_sort 4041 11.4 8.463 9.971 8.463 9.971 make_images_data 222 9.7 0.004 0.005 8.787 9.701 hybrid_alltoall_any 227 10.6 0.543 2.545 8.141 9.585 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.211 7.930 mp_irecv_dv 3311 11.0 3.190 7.874 3.190 7.874 mp_sum_l 887 5.1 4.977 7.610 4.977 7.610 calculate_norms 2376 9.8 6.061 6.811 6.061 6.811 multiply_cannon_sync_h2d 1332 9.7 4.904 5.973 4.904 5.973 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.751 5.935 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.006 5.220 arnoldi_extremal 4 6.8 0.000 0.000 4.628 4.646 arnoldi_normal_ev 4 7.8 0.002 0.006 4.628 4.646 build_subspace 16 8.4 0.014 0.021 4.375 4.378 ls_scf_post 1 4.0 0.000 0.001 3.689 3.702 ls_scf_store_result 1 5.0 0.000 0.000 3.388 3.513 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.146 3.373 dbcsr_matrix_vector_mult_local 304 10.0 2.745 3.227 2.748 3.229 mp_allgather_i34 111 8.7 0.835 3.163 0.835 3.163 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.135 2.772 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.616 2.702 dbcsr_data_new 4174 10.1 2.114 2.411 2.114 2.411 make_images_pack 222 9.7 1.875 2.189 1.877 2.191 dbcsr_sort_data 436 11.2 1.829 2.034 1.829 2.034 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.852 1.854 rebuild_ks_matrix 3 7.3 0.000 0.000 1.839 1.841 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.839 1.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.334000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1778.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 2.882286E+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 0.035 0.084 91.520 91.521 qs_energies 1 2.0 0.000 0.000 90.815 90.835 ls_scf 1 3.0 0.000 0.000 89.408 89.425 dbcsr_multiply_generic 111 6.7 0.016 0.020 74.114 74.373 multiply_cannon 111 7.7 0.032 0.078 51.241 56.086 ls_scf_main 1 4.0 0.002 0.044 55.488 55.492 multiply_cannon_loop 111 8.7 0.117 0.132 48.531 51.783 density_matrix_trs4 2 5.0 0.002 0.006 49.629 49.780 mp_waitall_1 7281 11.0 22.771 32.198 22.771 32.198 ls_scf_init_scf 1 4.0 0.000 0.002 30.233 30.236 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.039 29.117 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.681 26.699 multiply_cannon_multrec 888 9.7 12.775 15.406 21.449 24.641 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.110 21.591 make_m2s 222 7.7 0.006 0.008 16.499 17.172 make_images 222 8.7 1.585 1.851 16.461 17.135 make_images_data 222 9.7 0.004 0.005 9.644 10.616 hybrid_alltoall_any 227 10.6 0.643 2.947 9.084 10.393 dbcsr_mm_accdrv_process 3754 10.4 0.321 0.519 8.189 9.494 dbcsr_mm_accdrv_process_sort 3754 11.4 7.750 8.975 7.750 8.975 mp_sum_l 887 5.1 4.672 7.699 4.672 7.699 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.425 7.190 mp_irecv_dv 2335 11.1 2.409 7.128 2.409 7.128 multiply_cannon_sync_h2d 888 9.7 6.064 7.069 6.064 7.069 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.662 6.712 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.523 6.022 arnoldi_extremal 4 6.8 0.000 0.000 5.123 5.148 arnoldi_normal_ev 4 7.8 0.001 0.005 5.123 5.148 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.729 4.936 build_subspace 16 8.4 0.014 0.020 4.809 4.817 calculate_norms 1584 9.8 4.344 4.799 4.344 4.799 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.455 3.790 mp_allgather_i34 111 8.7 0.827 3.762 0.827 3.762 ls_scf_post 1 4.0 0.001 0.008 3.687 3.703 dbcsr_matrix_vector_mult_local 304 10.0 3.027 3.604 3.030 3.606 ls_scf_store_result 1 5.0 0.000 0.000 3.438 3.513 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.845 2.951 dbcsr_data_new 4116 9.9 2.115 2.442 2.115 2.442 dbcsr_sort_data 325 11.1 1.917 2.159 1.917 2.159 make_images_sizes 222 9.7 0.000 0.001 0.987 2.135 mp_alltoall_i44 222 10.7 0.986 2.135 0.986 2.135 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.886 1.888 make_images_pack 222 9.7 1.625 1.879 1.627 1.882 dbcsr_finalize 304 7.8 0.026 0.032 1.616 1.872 rebuild_ks_matrix 3 7.3 0.000 0.000 1.869 1.870 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.869 1.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.521000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2241.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 3.345154E+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 0.028 0.045 97.094 97.095 qs_energies 1 2.0 0.000 0.000 96.493 96.498 ls_scf 1 3.0 0.000 0.000 94.839 94.843 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.588 78.799 ls_scf_main 1 4.0 0.000 0.000 58.924 58.934 multiply_cannon 111 7.7 0.041 0.077 51.500 56.352 density_matrix_trs4 2 5.0 0.002 0.003 52.789 52.903 multiply_cannon_loop 111 8.7 0.154 0.171 46.420 49.696 ls_scf_init_scf 1 4.0 0.000 0.001 32.707 32.712 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.478 31.551 mp_waitall_1 6369 11.0 22.477 29.036 22.477 29.036 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.019 29.031 multiply_cannon_multrec 1332 9.7 14.187 17.624 22.186 24.609 make_m2s 222 7.7 0.006 0.007 21.228 22.696 make_images 222 8.7 3.143 3.598 21.178 22.648 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 8.910 16.829 make_images_data 222 9.7 0.004 0.004 11.889 13.577 hybrid_alltoall_any 227 10.6 0.795 3.779 11.175 13.017 dbcsr_mm_accdrv_process 3641 10.4 0.301 0.472 7.627 9.167 dbcsr_mm_accdrv_process_sort 3641 11.4 7.188 8.674 7.188 8.674 mp_sum_l 887 5.1 4.278 7.671 4.278 7.671 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.315 6.070 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.100 6.047 mp_irecv_dv 3229 10.9 2.075 5.966 2.075 5.966 multiply_cannon_sync_h2d 1332 9.7 5.427 5.884 5.427 5.884 arnoldi_extremal 4 6.8 0.000 0.000 5.250 5.267 arnoldi_normal_ev 4 7.8 0.003 0.011 5.250 5.267 build_subspace 16 8.4 0.014 0.021 4.891 4.900 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.509 4.756 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.553 4.731 mp_allgather_i34 111 8.7 2.196 4.670 2.196 4.670 calculate_norms 2376 9.8 4.183 4.519 4.183 4.519 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.614 3.881 dbcsr_matrix_vector_mult_local 304 10.0 3.204 3.692 3.206 3.694 dbcsr_sort_data 658 11.4 3.057 3.376 3.057 3.376 ls_scf_post 1 4.0 0.000 0.000 3.208 3.213 dbcsr_special_finalize 555 9.7 0.006 0.007 2.808 3.179 dbcsr_merge_single_wm 555 10.7 0.538 0.654 2.800 3.171 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.004 3.069 ls_scf_store_result 1 5.0 0.000 0.000 2.956 3.013 dbcsr_data_release 10477 10.7 1.588 2.415 1.588 2.415 dbcsr_finalize 304 7.8 0.049 0.061 1.800 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.095000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2717.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 4.744589E+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 0.047 0.067 92.075 92.076 qs_energies 1 2.0 0.000 0.000 91.239 91.244 ls_scf 1 3.0 0.000 0.000 89.291 89.295 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.819 71.043 ls_scf_main 1 4.0 0.000 0.000 56.458 56.459 multiply_cannon 111 7.7 0.078 0.156 52.481 56.149 multiply_cannon_loop 111 8.7 0.088 0.094 49.925 51.454 density_matrix_trs4 2 5.0 0.002 0.003 49.427 49.509 ls_scf_init_scf 1 4.0 0.000 0.001 29.389 29.390 mp_waitall_1 5436 11.0 24.494 29.186 24.494 29.186 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.160 28.199 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.092 26.106 multiply_cannon_multrec 444 9.7 13.706 16.082 20.852 23.344 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.684 15.314 make_m2s 222 7.7 0.005 0.005 13.717 14.624 make_images 222 8.7 2.043 2.480 13.649 14.555 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.201 13.873 hybrid_alltoall_any 227 10.6 0.801 3.826 8.200 9.843 make_images_data 222 9.7 0.003 0.004 8.425 9.722 multiply_cannon_sync_h2d 444 9.7 6.680 8.142 6.680 8.142 dbcsr_mm_accdrv_process 3003 10.4 0.350 0.404 6.845 7.981 dbcsr_mm_accdrv_process_sort 3003 11.4 6.483 7.587 6.483 7.587 arnoldi_extremal 4 6.8 0.000 0.000 5.877 5.890 arnoldi_normal_ev 4 7.8 0.002 0.005 5.876 5.890 build_subspace 16 8.4 0.015 0.019 5.478 5.488 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.458 4.739 mp_sum_l 887 5.1 2.623 4.732 2.623 4.732 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.189 4.383 dbcsr_matrix_vector_mult_local 304 10.0 3.715 4.152 3.717 4.154 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.542 3.982 mp_irecv_dv 1241 11.2 1.527 3.954 1.527 3.954 calculate_norms 792 9.8 3.629 3.788 3.629 3.788 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.828 3.682 mp_allgather_i34 111 8.7 1.135 3.668 1.135 3.668 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.548 3.633 ls_scf_post 1 4.0 0.000 0.000 3.443 3.448 make_images_sizes 222 9.7 0.000 0.000 0.905 3.439 mp_alltoall_i44 222 10.7 0.905 3.438 0.905 3.438 ls_scf_store_result 1 5.0 0.000 0.000 3.229 3.270 dbcsr_finalize 304 7.8 0.062 0.076 2.193 2.273 dbcsr_data_new 4608 9.7 1.780 2.253 1.780 2.253 dbcsr_merge_all 275 8.9 0.478 0.520 2.052 2.115 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.016 2.017 rebuild_ks_matrix 3 7.3 0.000 0.000 1.983 1.984 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.983 1.984 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.932 1.932 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.076000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3743.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 8.928682E+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 0.091 0.134 106.264 106.264 qs_energies 1 2.0 0.000 0.000 104.811 104.815 ls_scf 1 3.0 0.000 0.000 101.888 101.892 dbcsr_multiply_generic 111 6.7 0.023 0.027 75.394 75.544 ls_scf_main 1 4.0 0.000 0.000 64.233 64.234 density_matrix_trs4 2 5.0 0.002 0.003 55.227 55.300 multiply_cannon 111 7.7 0.138 0.269 48.831 51.021 multiply_cannon_loop 111 8.7 0.098 0.099 45.795 46.308 ls_scf_init_scf 1 4.0 0.001 0.002 33.797 33.797 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.310 32.325 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.532 29.541 mp_waitall_1 4527 11.1 22.259 26.209 22.259 26.209 make_m2s 222 7.7 0.005 0.005 22.911 24.040 make_images 222 8.7 3.575 3.867 22.803 23.931 multiply_cannon_multrec 444 9.7 17.906 18.593 22.605 23.275 hybrid_alltoall_any 227 10.6 1.655 3.628 12.893 16.058 make_images_data 222 9.7 0.003 0.004 13.202 15.488 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.464 11.087 multiply_cannon_sync_h2d 444 9.7 8.795 8.846 8.795 8.846 arnoldi_extremal 4 6.8 0.000 0.000 7.471 7.481 arnoldi_normal_ev 4 7.8 0.003 0.009 7.471 7.481 build_subspace 16 8.4 0.026 0.036 6.904 6.916 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.540 5.687 dbcsr_matrix_vector_mult_local 304 10.0 5.088 5.398 5.090 5.401 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.982 5.254 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.067 5.153 dbcsr_mm_accdrv_process 1814 10.4 0.275 0.377 4.520 4.655 dbcsr_mm_accdrv_process_sort 1814 11.4 4.177 4.306 4.177 4.306 make_images_sizes 222 9.7 0.000 0.000 1.534 3.883 mp_alltoall_i44 222 10.7 1.534 3.883 1.534 3.883 ls_scf_post 1 4.0 0.000 0.000 3.858 3.862 mp_allgather_i34 111 8.7 1.146 3.755 1.146 3.755 ls_scf_store_result 1 5.0 0.000 0.000 3.546 3.596 calculate_norms 792 9.8 3.227 3.280 3.227 3.280 dbcsr_finalize 304 7.8 0.082 0.089 3.064 3.111 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.893 2.893 dbcsr_merge_all 275 8.9 0.886 0.918 2.849 2.891 dbcsr_complete_redistribute 5 7.6 1.424 1.465 2.741 2.862 matrix_ls_to_qs 2 6.0 0.000 0.000 2.394 2.511 dbcsr_sort_data 325 11.1 2.434 2.475 2.434 2.475 dbcsr_new_transposed 4 7.5 0.309 0.387 2.422 2.433 dbcsr_data_new 6591 9.6 1.855 2.385 1.855 2.385 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.380 2.382 rebuild_ks_matrix 3 7.3 0.000 0.000 2.314 2.315 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.314 2.315 dbcsr_frobenius_norm 74 6.6 2.056 2.139 2.192 2.225 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.201 dbcsr_add_anytype 103 7.2 0.858 0.890 2.126 2.201 dbcsr_data_release 12724 10.6 1.980 2.184 1.980 2.184 dbcsr_redistribute 4 8.5 1.369 1.399 2.086 2.164 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.264000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6952.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/00bd377ddff6d137b8c059bf338ceb378b9df5bc_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 588.742656E+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 4805267. 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 0.077 0.176 305.082 305.094 qs_mol_dyn_low 1 2.0 0.004 0.029 303.672 303.718 qs_forces 5 3.8 0.005 0.041 303.551 303.555 qs_energies 5 4.8 0.003 0.018 299.937 299.976 scf_env_do_scf 5 5.8 0.000 0.002 283.746 283.749 scf_env_do_scf_inner_loop 105 6.6 0.002 0.010 244.224 244.233 qs_scf_new_mos 105 7.6 0.000 0.001 191.641 192.145 qs_scf_loop_do_ot 105 8.6 0.001 0.001 191.641 192.144 ot_scf_mini 105 9.6 0.003 0.005 181.113 181.581 dbcsr_multiply_generic 1445 12.2 0.127 0.135 142.591 144.797 velocity_verlet 4 3.0 0.002 0.021 126.918 126.918 multiply_cannon 1445 13.2 0.279 0.298 118.733 124.155 multiply_cannon_loop 1445 14.2 2.864 3.050 115.552 121.081 qs_ot_get_p 112 10.4 0.001 0.003 83.239 83.695 qs_ot_p2m_diag 40 11.0 0.020 0.030 69.912 70.039 ot_mini 105 10.6 0.001 0.001 66.098 66.317 cp_dbcsr_syevd 40 12.0 0.002 0.003 66.128 66.132 cp_fm_syevd 40 13.0 0.001 0.002 59.484 59.651 mp_waitall_1 488190 16.1 43.734 58.941 43.734 58.941 cp_fm_redistribute_end 40 14.0 26.818 53.501 26.828 53.509 cp_fm_syevd_base 40 14.0 26.658 53.346 26.658 53.346 multiply_cannon_metrocomm3 69360 15.2 0.201 0.217 28.964 46.693 qs_ot_get_derivative 55 11.6 0.001 0.001 44.004 44.332 multiply_cannon_multrec 69360 15.2 29.054 34.787 38.934 44.109 init_scf_loop 7 6.6 0.000 0.006 39.459 39.462 rebuild_ks_matrix 110 8.4 0.000 0.000 34.116 34.369 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.017 34.116 34.368 prepare_preconditioner 7 7.6 0.000 0.001 33.665 33.696 make_preconditioner 7 8.6 0.000 0.004 33.665 33.696 multiply_cannon_sync_h2d 69360 15.2 28.104 33.061 28.104 33.061 qs_ks_update_qs_env 112 7.6 0.001 0.001 31.329 31.563 qs_rho_update_rho_low 110 7.6 0.001 0.004 25.458 26.001 calculate_rho_elec 110 8.6 0.030 0.033 25.458 26.000 make_full_inverse_cholesky 7 9.6 0.000 0.001 24.651 24.726 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.302 23.610 apply_single 62 13.6 0.000 0.000 23.302 23.610 ot_new_cg_direction 55 11.6 0.001 0.001 21.275 21.277 density_rs2pw 110 9.6 0.005 0.007 18.876 19.417 qs_ot_get_orbitals 105 10.6 0.001 0.001 16.257 16.767 cp_fm_cholesky_invert 7 10.6 16.718 16.752 16.718 16.752 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 16.042 16.242 multiply_cannon_metrocomm1 69360 15.2 0.096 0.104 6.243 16.227 transfer_rs2pw 445 10.6 0.007 0.008 14.913 15.607 mp_sum_l 4764 12.2 13.743 15.498 13.743 15.498 pw_transfer 1645 12.4 0.080 0.102 13.437 13.873 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 13.297 13.736 init_scf_run 5 5.8 0.000 0.001 13.230 13.231 scf_env_initial_rho_setup 5 6.8 0.000 0.001 13.230 13.231 sum_up_and_integrate 60 10.3 0.001 0.002 12.637 12.650 integrate_v_rspace 60 11.3 0.002 0.003 12.619 12.633 calculate_dm_sparse 110 9.5 0.000 0.001 12.234 12.425 check_diag 80 13.5 8.595 8.888 11.769 11.931 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.778 11.887 fft_wrap_pw1pw2_240 915 15.0 1.144 1.246 11.417 11.726 qs_vxc_create 110 10.4 0.002 0.008 11.249 11.313 dbcsr_mm_accdrv_process 154766 15.8 6.147 6.418 9.753 10.632 make_m2s 2890 13.2 0.078 0.084 9.690 10.335 make_images 2890 14.2 0.239 0.259 9.584 10.228 fft3d_pb 915 16.0 2.388 2.650 9.607 10.167 transfer_rs2pw_30 110 11.6 1.252 1.321 8.439 9.157 mp_sendrecv_dv 168740 12.6 8.803 9.013 8.803 9.013 make_full_single_inverse 7 9.6 0.001 0.008 8.566 8.598 potential_pw2rs 60 12.3 0.003 0.004 8.418 8.491 acc_transpose_blocks 69360 15.2 0.350 0.368 7.247 8.284 xc_rho_set_and_dset_create 110 12.4 0.076 0.097 7.738 7.995 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 7.866 7.884 xc_vxc_pw_create 60 11.3 0.038 0.051 7.597 7.661 calculate_first_density_matrix 1 7.0 0.000 0.005 7.548 7.569 cp_fm_cholesky_decompose 14 10.2 7.418 7.427 7.418 7.427 mp_alltoall_z22v 2340 17.7 6.713 7.396 6.713 7.396 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 7.229 7.322 transfer_pw2rs 245 13.2 0.003 0.004 7.111 7.182 xc_pw_derive 510 13.4 0.005 0.006 6.867 6.941 mp_alltoall_d11v 1300 13.8 5.404 6.416 5.404 6.416 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=305.094000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 00bd377ddff6d137b8c059bf338ceb378b9df5bc Summary: empty Status: OK