=== 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: 728ff8f54f959648a73baf1aef5e75cb227700a9 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SPGLIB 1.16.2, LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 25.01.2024 # # \ 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-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 #USE_DEEPMD := 2.2.7 #USE_SIRIUS := 7.5.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS #LIBVDWXC_VER := 0.4.0 #SPFFT_VER := 1.0.6 #SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_DEEPMD),) USE_DEEPMD := $(strip $(USE_DEEPMD)) DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib CFLAGS += -I$(DEEPMD_INC) DFLAGS += -D__DEEPMD LIBS += $(DEEPMD_LIB)/libdeepmd.so LIBS += $(DEEPMD_LIB)/libdeepmd_c.so LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so LIBS += $(DEEPMD_LIB)/libdeepmd_op.so LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2 LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2 endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/01 job id: 51761447 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/02 job id: 51761448 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/03 job id: 51761449 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/04 job id: 51761450 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/05 job id: 51761451 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/06 job id: 51761452 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/07 job id: 51761453 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/08 job id: 51761454 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/09 job id: 51761455 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/10 job id: 51761456 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/11 job id: 51761457 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/12 job id: 51761458 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/13 job id: 51761459 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/14 job id: 51761460 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/15 job id: 51761461 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/16 job id: 51761462 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/17 job id: 51761463 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/18 job id: 51761464 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/19 job id: 51761465 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/20 job id: 51761467 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/21 job id: 51761468 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/22 job id: 51761469 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/23 job id: 51761470 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/24 job id: 51761471 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/25 job id: 51761472 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/26 job id: 51761473 --- 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] = 20 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/27 job id: 51761474 --- 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/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.034 137.402 137.403 farming_run 1 2.0 136.902 136.904 137.374 137.377 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.544225E+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 0.027 119.090 119.090 qs_energies 1 2.0 0.000 0.000 118.892 118.894 mp2_main 1 3.0 0.000 0.000 116.810 116.811 mp2_gpw_main 1 4.0 0.029 0.037 115.819 115.821 mp2_ri_gpw_compute_in 1 5.0 0.174 0.177 97.187 97.343 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 57.240 57.394 mp2_eri_3c_integrate_gpw 272 7.0 0.150 0.159 43.690 48.559 get_2c_integrals 1 6.0 0.008 0.009 39.190 39.773 integrate_v_rspace 273 8.0 0.444 0.458 25.479 29.732 fft_wrap_pw1pw2 5465 10.4 0.067 0.070 28.154 28.708 fft_wrap_pw1pw2_100 2178 11.4 1.325 1.444 25.601 26.189 grid_integrate_task_list 273 9.0 20.720 25.890 20.720 25.890 compute_2c_integrals 1 7.0 0.002 0.002 21.557 21.557 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 20.908 21.234 mp2_eri_2c_integrate_gpw 1 9.0 2.384 2.421 20.907 21.233 rpa_ri_compute_en 1 5.0 0.019 0.021 18.526 18.636 cp_fm_cholesky_decompose 12 8.2 17.603 18.205 17.603 18.205 fft3d_s 5443 12.4 16.844 17.274 16.865 17.296 cholesky_decomp 1 7.0 0.000 0.000 16.473 17.080 ao_to_mo_and_store_B_mult_1 272 7.0 10.766 15.305 10.766 15.305 calculate_wavefunction 272 8.0 5.403 5.476 12.900 13.845 calc_potential_gpw 544 9.5 0.004 0.004 10.839 11.706 rpa_num_int 1 6.0 0.000 0.001 10.698 10.698 rpa_num_int_RPA_matrix_operati 8 7.0 0.001 0.001 10.657 10.695 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.841 10.607 potential_pw2rs 545 10.0 0.106 0.108 8.524 10.308 calc_mat_Q 8 8.0 0.000 0.000 9.479 9.598 contract_S_to_Q 8 9.0 0.000 0.000 8.900 9.019 collocate_single_gaussian 272 10.0 0.038 0.040 7.877 8.621 parallel_gemm_fm 14 9.1 0.000 0.000 8.491 8.599 parallel_gemm_fm_cosma 14 10.1 8.491 8.599 8.491 8.599 create_integ_mat 1 6.0 0.023 0.027 7.578 7.578 array2fm 1 7.0 0.000 0.000 6.690 6.993 pw_gather_s 2722 12.2 4.019 4.911 4.019 4.911 pw_poisson_solve 545 10.5 0.010 0.010 4.660 4.862 pw_scatter_s 2720 12.7 4.465 4.752 4.465 4.752 pw_poisson_set 548 11.5 0.018 0.019 3.336 3.533 array2fm_buffer_send 1 8.0 2.996 3.150 2.996 3.150 pw_copy 4911 11.6 2.614 2.769 2.614 2.769 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=115.821156, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2803.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.073 527.879 527.882 farming_run 1 2.0 527.149 527.169 527.810 527.847 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.277374E+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 18434282. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.033 325.104 325.106 qs_energies 1 2.0 0.000 0.000 324.893 324.895 mp2_main 1 3.0 0.000 0.000 209.447 209.448 mp2_gpw_main 1 4.0 0.049 0.066 208.608 208.616 mp2_ri_gpw_compute_en 1 5.0 0.038 0.041 128.323 130.523 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.766 1.942 126.547 126.553 scf_env_do_scf 1 3.0 0.000 0.000 115.158 115.158 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.270 114.278 rebuild_ks_matrix 4 6.0 0.000 0.000 114.269 114.276 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 114.269 114.276 hfx_ks_matrix 4 8.0 0.001 0.001 113.920 113.924 integrate_four_center 4 9.0 0.152 0.465 113.919 113.923 mp2_ri_gpw_compute_en_expansio 172 7.0 0.462 0.484 110.816 111.926 local_gemm 172 8.0 110.354 111.451 110.354 111.451 integrate_four_center_main 4 10.0 0.103 0.527 101.922 105.310 integrate_four_center_bin 264 11.0 101.819 105.297 101.819 105.297 init_scf_loop 1 4.0 0.000 0.000 97.196 97.197 mp2_ri_gpw_compute_in 1 5.0 0.067 0.087 80.134 81.285 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.783 57.933 mp2_eri_3c_integrate_gpw 91 7.0 0.147 0.164 44.585 49.555 integrate_v_rspace 95 8.0 0.398 0.561 28.216 33.034 fft_wrap_pw1pw2 1868 10.4 0.029 0.036 30.512 31.303 fft_wrap_pw1pw2_100 730 11.4 0.660 0.772 28.229 28.974 grid_integrate_task_list 95 9.0 23.516 28.517 23.516 28.517 ao_to_mo_and_store_B_mult_1 91 7.0 10.526 28.124 10.526 28.124 get_2c_integrals 1 6.0 0.000 0.000 23.244 23.286 compute_2c_integrals 1 7.0 0.002 0.003 22.239 22.244 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 21.815 22.090 mp2_eri_2c_integrate_gpw 1 9.0 1.711 1.811 21.814 22.090 fft3d_s 1823 12.4 19.204 19.863 19.218 19.876 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.960 17.960 calc_potential_gpw 182 9.5 0.002 0.002 12.445 13.393 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.796 11.466 calculate_wavefunction 91 8.0 2.019 2.053 10.038 10.800 potential_pw2rs 186 10.0 0.033 0.035 9.054 10.565 collocate_single_gaussian 91 10.0 0.017 0.022 8.320 8.966 mp2_ri_gpw_compute_en_comm 22 7.0 0.505 0.548 7.866 8.914 mp_sync 37 10.5 4.005 7.128 4.005 7.128 mp_sendrecv_dm3 2068 8.0 5.888 6.969 5.888 6.969 integrate_four_center_load 4 10.0 0.000 0.000 6.745 6.749 hfx_load_balance 1 11.0 0.000 0.000 6.745 6.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=208.601569, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1529.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 445.673472E+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 0.015 0.041 53.891 53.892 qs_mol_dyn_low 1 2.0 0.007 0.028 53.597 53.607 qs_forces 11 3.9 0.003 0.004 53.528 53.533 qs_energies 11 4.9 0.002 0.003 52.044 52.061 scf_env_do_scf 11 5.9 0.001 0.001 46.225 46.226 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.168 44.168 qs_scf_new_mos 108 7.5 0.000 0.001 34.356 34.650 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.356 34.649 dbcsr_multiply_generic 2286 12.5 0.093 0.098 33.824 34.340 ot_scf_mini 108 9.5 0.002 0.002 32.596 32.785 multiply_cannon 2286 13.5 0.185 0.190 26.260 27.974 multiply_cannon_loop 2286 14.5 1.823 1.923 25.620 27.360 velocity_verlet 10 3.0 0.002 0.005 26.765 26.766 ot_mini 108 10.5 0.001 0.001 19.538 19.798 qs_ot_get_derivative 108 11.5 0.001 0.001 16.416 16.603 mp_waitall_1 245248 16.5 8.597 14.743 8.597 14.743 multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 6.157 13.096 multiply_cannon_multrec 54864 15.5 3.641 5.710 7.557 11.044 qs_ot_get_p 119 10.4 0.001 0.001 8.277 8.573 rebuild_ks_matrix 119 8.3 0.000 0.000 7.765 7.942 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.020 7.765 7.942 mp_sum_l 7287 12.8 5.671 7.402 5.671 7.402 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.830 6.984 multiply_cannon_sync_h2d 54864 15.5 5.151 6.373 5.151 6.373 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.768 6.218 dbcsr_mm_accdrv_process 76910 16.1 1.834 2.892 3.830 5.481 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.264 5.388 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.309 5.363 init_scf_run 11 5.9 0.000 0.001 4.530 4.530 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.530 4.530 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.442 4.442 sum_up_and_integrate 119 10.3 0.001 0.002 4.343 4.349 integrate_v_rspace 119 11.3 0.002 0.002 4.332 4.340 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.252 4.252 cp_fm_redistribute_end 50 14.0 2.170 4.229 2.175 4.231 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.989 4.158 calculate_rho_elec 119 8.7 0.011 0.016 3.989 4.157 cp_fm_diag_elpa_base 50 14.0 2.051 4.124 2.055 4.133 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.931 3.135 apply_single 119 13.6 0.000 0.000 2.931 3.135 calculate_dm_sparse 119 9.5 0.000 0.000 2.974 3.116 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 1.815 3.048 ot_diis_step 108 11.5 0.006 0.006 2.815 2.815 acc_transpose_blocks 54864 15.5 0.220 0.241 2.196 2.727 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.587 2.652 jit_kernel_multiply 13 15.8 1.934 2.505 1.934 2.505 calculate_first_density_matrix 1 7.0 0.000 0.001 2.356 2.367 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.151 2.153 grid_integrate_task_list 119 12.3 2.029 2.124 2.029 2.124 density_rs2pw 119 9.7 0.003 0.004 2.025 2.121 wfi_extrapolate 11 7.9 0.001 0.001 2.094 2.094 mp_sum_d 4139 12.0 1.451 2.066 1.451 2.066 init_scf_loop 11 6.9 0.000 0.000 2.042 2.042 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.879 1.929 potential_pw2rs 119 12.3 0.004 0.004 1.714 1.721 make_m2s 4572 13.5 0.053 0.056 1.585 1.623 make_images 4572 14.5 0.132 0.138 1.504 1.541 fft_wrap_pw1pw2 1201 11.6 0.011 0.013 1.469 1.538 mp_alltoall_d11v 2130 13.8 1.272 1.466 1.272 1.466 mp_waitany 12084 13.8 1.251 1.443 1.251 1.443 acc_transpose_blocks_sync 164592 16.5 1.198 1.439 1.198 1.439 transfer_rs2pw 487 10.6 0.006 0.007 1.340 1.427 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.379 1.412 grid_collocate_task_list 119 9.7 1.346 1.411 1.346 1.411 transfer_pw2rs 487 13.2 0.005 0.006 1.301 1.312 fft3d_ps 1201 13.6 0.362 0.462 1.245 1.306 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.847 1.270 fft_wrap_pw1pw2_140 487 12.2 0.048 0.052 1.136 1.207 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.892000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=425.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 481.546240E+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 407888. 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 0.007 0.027 38.498 38.499 qs_mol_dyn_low 1 2.0 0.003 0.004 38.332 38.339 qs_forces 11 3.9 0.002 0.003 38.240 38.241 qs_energies 11 4.9 0.002 0.002 36.568 36.573 scf_env_do_scf 11 5.9 0.000 0.001 31.626 31.627 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.183 29.183 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.013 22.377 qs_scf_new_mos 108 7.5 0.001 0.001 20.686 20.914 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.685 20.914 ot_scf_mini 108 9.5 0.002 0.003 19.763 19.925 velocity_verlet 10 3.0 0.001 0.002 18.289 18.291 multiply_cannon 2286 13.5 0.208 0.217 16.832 18.265 multiply_cannon_loop 2286 14.5 1.192 1.250 15.674 17.150 ot_mini 108 10.5 0.001 0.001 12.215 12.450 mp_waitall_1 200699 16.5 5.482 10.723 5.482 10.723 qs_ot_get_derivative 108 11.5 0.001 0.001 9.851 10.018 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 3.991 9.481 multiply_cannon_multrec 27432 15.5 1.839 4.269 6.145 8.959 rebuild_ks_matrix 119 8.3 0.000 0.000 6.730 6.864 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.730 6.863 dbcsr_mm_accdrv_process 47894 16.0 3.443 5.606 4.226 6.306 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.909 6.029 qs_ot_get_p 119 10.4 0.001 0.001 4.621 4.840 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.687 4.625 mp_sum_l 7287 12.8 2.116 4.133 2.116 4.133 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.087 4.073 apply_single 119 13.6 0.000 0.000 3.087 4.072 init_scf_run 11 5.9 0.000 0.001 3.761 3.762 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.761 3.762 sum_up_and_integrate 119 10.3 0.001 0.001 3.623 3.627 integrate_v_rspace 119 11.3 0.002 0.003 3.609 3.614 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.508 3.540 calculate_rho_elec 119 8.7 0.021 0.024 3.508 3.539 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.989 3.008 make_m2s 4572 13.5 0.052 0.053 2.609 2.929 make_images 4572 14.5 0.205 0.245 2.519 2.842 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.589 2.589 init_scf_loop 11 6.9 0.000 0.000 2.419 2.420 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.323 2.408 ot_diis_step 108 11.5 0.011 0.011 2.316 2.316 calculate_first_density_matrix 1 7.0 0.000 0.000 2.276 2.277 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.270 2.270 cp_fm_redistribute_end 50 14.0 1.151 2.245 1.155 2.247 multiply_cannon_sync_h2d 27432 15.5 1.708 2.238 1.708 2.238 cp_fm_diag_elpa_base 50 14.0 1.061 2.151 1.089 2.192 calculate_dm_sparse 119 9.5 0.000 0.001 2.064 2.149 grid_integrate_task_list 119 12.3 1.841 1.952 1.841 1.952 jit_kernel_multiply 10 16.4 0.725 1.930 0.725 1.930 acc_transpose_blocks 27432 15.5 0.112 0.119 1.604 1.928 density_rs2pw 119 9.7 0.003 0.004 1.813 1.909 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.844 1.846 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.653 1.693 fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.635 1.670 prepare_preconditioner 11 7.9 0.000 0.000 1.554 1.580 make_preconditioner 11 8.9 0.000 0.000 1.554 1.580 make_images_data 4572 15.5 0.047 0.054 1.225 1.567 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.454 1.511 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.098 1.434 wfi_extrapolate 11 7.9 0.001 0.001 1.429 1.429 fft3d_ps 1201 13.6 0.511 0.565 1.355 1.388 potential_pw2rs 119 12.3 0.006 0.006 1.370 1.375 grid_collocate_task_list 119 9.7 1.289 1.355 1.289 1.355 mp_alltoall_d11v 2130 13.8 1.202 1.336 1.202 1.336 fft_wrap_pw1pw2_140 487 12.2 0.047 0.049 1.294 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.249 1.257 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.205 1.253 transfer_rs2pw 487 10.6 0.005 0.005 1.068 1.179 mp_sum_d 4139 12.0 0.525 1.010 0.525 1.010 mp_allgather_i34 2286 14.5 0.583 0.979 0.583 0.979 acc_transpose_blocks_sync 82296 16.5 0.817 0.938 0.817 0.938 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.921 0.922 transfer_pw2rs 487 13.2 0.004 0.005 0.898 0.901 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.889 acc_transpose_blocks_kernels 27432 16.5 0.186 0.274 0.650 0.854 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.499000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=459.090909, yerr=1.378705 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 514.859008E+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 0.007 0.028 31.731 31.733 qs_mol_dyn_low 1 2.0 0.003 0.003 31.530 31.541 qs_forces 11 3.9 0.002 0.003 31.472 31.473 qs_energies 11 4.9 0.001 0.002 29.937 29.938 scf_env_do_scf 11 5.9 0.000 0.001 25.288 25.289 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 22.772 22.772 dbcsr_multiply_generic 2286 12.5 0.096 0.098 16.832 16.908 qs_scf_new_mos 108 7.5 0.001 0.001 15.301 15.319 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.301 15.319 velocity_verlet 10 3.0 0.001 0.002 15.077 15.079 ot_scf_mini 108 9.5 0.002 0.002 14.537 14.554 multiply_cannon 2286 13.5 0.193 0.201 13.645 14.396 multiply_cannon_loop 2286 14.5 0.861 0.904 12.878 13.639 ot_mini 108 10.5 0.001 0.001 8.985 9.001 qs_ot_get_derivative 108 11.5 0.001 0.001 7.490 7.506 multiply_cannon_multrec 18288 15.5 1.878 2.945 6.933 7.295 rebuild_ks_matrix 119 8.3 0.000 0.000 5.899 5.923 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.898 5.923 dbcsr_mm_accdrv_process 38222 16.0 4.892 5.696 4.961 5.761 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.189 5.210 mp_waitall_1 158411 16.6 2.619 3.771 2.619 3.771 init_scf_run 11 5.9 0.000 0.001 3.501 3.501 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.500 3.501 sum_up_and_integrate 119 10.3 0.001 0.001 3.452 3.459 integrate_v_rspace 119 11.3 0.003 0.006 3.439 3.448 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.848 3.406 qs_ot_get_p 119 10.4 0.001 0.001 3.300 3.326 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.109 3.111 calculate_rho_elec 119 8.7 0.031 0.032 3.109 3.111 init_scf_loop 11 6.9 0.000 0.000 2.500 2.501 multiply_cannon_metrocomm3 18288 15.5 0.048 0.051 1.469 2.475 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.981 2.363 apply_single 119 13.6 0.000 0.000 1.981 2.362 calculate_first_density_matrix 1 7.0 0.000 0.000 2.302 2.304 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.200 2.206 make_m2s 4572 13.5 0.044 0.045 1.782 1.932 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.907 1.908 grid_integrate_task_list 119 12.3 1.814 1.903 1.814 1.903 calculate_dm_sparse 119 9.5 0.000 0.001 1.847 1.866 make_images 4572 14.5 0.191 0.204 1.696 1.843 density_rs2pw 119 9.7 0.003 0.003 1.684 1.770 prepare_preconditioner 11 7.9 0.000 0.000 1.754 1.756 make_preconditioner 11 8.9 0.000 0.000 1.754 1.756 acc_transpose_blocks 18288 15.5 0.077 0.081 1.618 1.700 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.691 1.699 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.610 1.690 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.677 1.679 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.666 1.675 cp_fm_diag_elpa_base 50 14.0 1.643 1.657 1.665 1.674 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.582 1.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.527 1.539 ot_diis_step 108 11.5 0.011 0.011 1.480 1.480 mp_sum_l 7287 12.8 1.011 1.418 1.011 1.418 grid_collocate_task_list 119 9.7 1.231 1.327 1.231 1.327 fft_wrap_pw1pw2_140 487 12.2 0.061 0.062 1.277 1.288 fft3d_ps 1201 13.6 0.533 0.551 1.266 1.276 potential_pw2rs 119 12.3 0.007 0.007 1.249 1.252 multiply_cannon_sync_h2d 18288 15.5 1.050 1.188 1.050 1.188 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.179 1.183 wfi_extrapolate 11 7.9 0.001 0.001 1.147 1.147 transfer_rs2pw 487 10.6 0.005 0.005 0.945 1.044 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.957 0.984 make_images_data 4572 15.5 0.047 0.051 0.769 0.941 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.930 0.931 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.683 0.880 acc_transpose_blocks_sync 54864 16.5 0.739 0.813 0.739 0.813 transfer_pw2rs 487 13.2 0.004 0.004 0.802 0.805 mp_alltoall_d11v 2130 13.8 0.672 0.799 0.672 0.799 acc_transpose_blocks_kernels 18288 16.5 0.215 0.223 0.784 0.796 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.778 0.781 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.673 0.732 cp_fm_cholesky_invert 11 10.9 0.718 0.722 0.718 0.722 mp_alltoall_z22v 1201 15.6 0.589 0.655 0.589 0.655 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.733000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=489.909091, yerr=1.831767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 555.888640E+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 0.007 0.026 36.080 36.080 qs_mol_dyn_low 1 2.0 0.003 0.004 35.922 35.929 qs_forces 11 3.9 0.002 0.002 35.865 35.865 qs_energies 11 4.9 0.002 0.002 34.167 34.175 scf_env_do_scf 11 5.9 0.000 0.001 28.895 28.896 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.565 25.565 dbcsr_multiply_generic 2286 12.5 0.103 0.106 20.043 20.161 velocity_verlet 10 3.0 0.002 0.002 18.119 18.121 qs_scf_new_mos 108 7.5 0.001 0.001 17.752 17.812 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.751 17.811 multiply_cannon 2286 13.5 0.218 0.227 16.385 16.879 ot_scf_mini 108 9.5 0.002 0.003 16.723 16.777 multiply_cannon_loop 2286 14.5 1.510 1.607 15.476 15.921 ot_mini 108 10.5 0.001 0.001 10.301 10.367 multiply_cannon_multrec 27432 15.5 2.478 3.129 9.342 9.611 qs_ot_get_derivative 108 11.5 0.001 0.001 8.441 8.496 dbcsr_mm_accdrv_process 47916 15.9 6.301 8.034 6.763 8.123 rebuild_ks_matrix 119 8.3 0.000 0.000 6.193 6.244 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.193 6.244 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.483 5.527 init_scf_run 11 5.9 0.000 0.001 3.943 3.944 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.943 3.943 qs_ot_get_p 119 10.4 0.001 0.001 3.593 3.671 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.085 3.481 sum_up_and_integrate 119 10.3 0.001 0.001 3.376 3.384 integrate_v_rspace 119 11.3 0.003 0.003 3.365 3.373 init_scf_loop 11 6.9 0.000 0.000 3.310 3.311 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.190 3.223 calculate_rho_elec 119 8.7 0.040 0.046 3.189 3.223 calculate_first_density_matrix 1 7.0 0.000 0.000 2.576 2.578 acc_transpose_blocks 27432 15.5 0.113 0.117 2.374 2.532 prepare_preconditioner 11 7.9 0.000 0.000 2.501 2.509 make_preconditioner 11 8.9 0.000 0.000 2.501 2.509 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.106 2.431 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.299 2.327 make_m2s 4572 13.5 0.054 0.055 2.234 2.326 calculate_dm_sparse 119 9.5 0.000 0.000 2.226 2.280 mp_waitall_1 137007 16.6 1.743 2.249 1.743 2.249 make_images 4572 14.5 0.272 0.332 2.126 2.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.094 2.217 apply_single 119 13.6 0.000 0.000 2.094 2.217 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.196 2.208 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.038 2.039 grid_integrate_task_list 119 12.3 1.836 1.914 1.836 1.914 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.876 1.888 ot_diis_step 108 11.5 0.012 0.013 1.817 1.817 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.803 1.803 density_rs2pw 119 9.7 0.003 0.003 1.665 1.773 fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.679 1.710 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.565 1.573 cp_fm_diag_elpa_base 50 14.0 1.531 1.546 1.563 1.571 acc_transpose_blocks_sync 82296 16.5 1.380 1.545 1.380 1.545 fft_wrap_pw1pw2_140 487 12.2 0.071 0.073 1.386 1.422 fft3d_ps 1201 13.6 0.576 0.636 1.341 1.366 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.324 1.335 grid_collocate_task_list 119 9.7 1.249 1.323 1.249 1.323 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.789 1.321 wfi_extrapolate 11 7.9 0.001 0.001 1.315 1.315 jit_kernel_multiply 6 16.0 0.397 1.310 0.397 1.310 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.282 1.302 mp_sum_l 7287 12.8 0.991 1.267 0.991 1.267 potential_pw2rs 119 12.3 0.008 0.009 1.185 1.189 cp_fm_upper_to_full 72 14.2 0.816 1.159 0.816 1.159 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.069 1.069 dbcsr_complete_redistribute 329 12.2 0.115 0.151 0.746 1.021 transfer_rs2pw 487 10.6 0.004 0.005 0.878 0.992 make_images_data 4572 15.5 0.047 0.051 0.824 0.923 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.882 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.853 0.871 hybrid_alltoall_any 4725 16.4 0.065 0.156 0.698 0.851 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.556 0.823 mp_alltoall_d11v 2130 13.8 0.688 0.819 0.688 0.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.798 0.803 cp_fm_cholesky_invert 11 10.9 0.725 0.728 0.725 0.728 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.080000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.545455, yerr=3.869781 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 629.575680E+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 0.011 0.044 27.927 27.942 qs_mol_dyn_low 1 2.0 0.003 0.004 27.762 27.771 qs_forces 11 3.9 0.002 0.002 27.679 27.679 qs_energies 11 4.9 0.002 0.002 25.991 25.996 scf_env_do_scf 11 5.9 0.000 0.001 21.346 21.346 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 18.922 18.922 velocity_verlet 10 3.0 0.002 0.003 14.400 14.404 dbcsr_multiply_generic 2286 12.5 0.095 0.098 12.890 12.955 qs_scf_new_mos 108 7.5 0.001 0.001 11.567 11.592 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.566 11.592 ot_scf_mini 108 9.5 0.002 0.002 10.861 10.887 multiply_cannon 2286 13.5 0.224 0.230 10.367 10.766 multiply_cannon_loop 2286 14.5 0.641 0.658 9.455 9.628 ot_mini 108 10.5 0.001 0.001 6.249 6.280 multiply_cannon_multrec 9144 15.5 1.689 1.866 5.951 6.174 rebuild_ks_matrix 119 8.3 0.000 0.000 5.629 5.652 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.628 5.652 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.003 5.023 qs_ot_get_derivative 108 11.5 0.001 0.001 4.972 4.996 dbcsr_mm_accdrv_process 12550 15.8 3.638 4.185 4.155 4.227 sum_up_and_integrate 119 10.3 0.001 0.001 3.303 3.307 integrate_v_rspace 119 11.3 0.003 0.003 3.293 3.297 init_scf_run 11 5.9 0.000 0.001 3.217 3.217 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.217 3.217 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.187 3.192 calculate_rho_elec 119 8.7 0.060 0.061 3.186 3.192 qs_ot_get_p 119 10.4 0.001 0.001 2.744 2.775 init_scf_loop 11 6.9 0.000 0.000 2.404 2.405 calculate_first_density_matrix 1 7.0 0.000 0.000 2.078 2.080 grid_integrate_task_list 119 12.3 1.872 1.925 1.872 1.925 make_m2s 4572 13.5 0.034 0.034 1.746 1.906 make_images 4572 14.5 0.268 0.298 1.656 1.815 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.787 1.789 mp_waitall_1 115863 16.7 1.298 1.759 1.298 1.759 calculate_dm_sparse 119 9.5 0.000 0.000 1.740 1.757 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.710 1.717 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.676 1.695 prepare_preconditioner 11 7.9 0.000 0.000 1.676 1.680 make_preconditioner 11 8.9 0.000 0.000 1.676 1.680 density_rs2pw 119 9.7 0.003 0.003 1.567 1.619 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.570 1.596 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.546 1.547 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.509 1.511 acc_transpose_blocks 9144 15.5 0.041 0.042 1.408 1.439 fft_wrap_pw1pw2_140 487 12.2 0.094 0.096 1.422 1.431 jit_kernel_multiply 8 15.3 0.478 1.418 0.478 1.418 grid_collocate_task_list 119 9.7 1.296 1.368 1.296 1.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.357 1.365 fft3d_ps 1201 13.6 0.636 0.650 1.322 1.330 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.314 1.327 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.267 1.275 cp_fm_diag_elpa_base 50 14.0 1.240 1.258 1.265 1.274 ot_diis_step 108 11.5 0.013 0.013 1.266 1.266 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.208 1.240 apply_single 119 13.6 0.000 0.000 1.208 1.240 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.217 1.218 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.130 1.139 potential_pw2rs 119 12.3 0.010 0.010 1.122 1.124 wfi_extrapolate 11 7.9 0.001 0.001 1.066 1.066 hybrid_alltoall_any 4725 16.4 0.065 0.177 0.746 0.973 make_images_data 4572 15.5 0.042 0.047 0.756 0.927 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.925 cp_fm_cholesky_invert 11 10.9 0.842 0.844 0.842 0.844 transfer_rs2pw 487 10.6 0.004 0.005 0.760 0.823 mp_alltoall_d11v 2130 13.8 0.758 0.819 0.758 0.819 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.805 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.746 0.749 acc_transpose_blocks_sync 27432 16.5 0.711 0.735 0.711 0.735 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.666 0.711 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.358 0.698 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.641 0.646 transfer_pw2rs 487 13.2 0.003 0.004 0.640 0.641 mp_allgather_i34 2286 14.5 0.228 0.640 0.228 0.640 mp_alltoall_z22v 1201 15.6 0.561 0.600 0.561 0.600 qs_create_task_list 11 7.9 0.000 0.001 0.539 0.560 generate_qs_task_list 11 8.9 0.188 0.210 0.539 0.560 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.942000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=594.454545, yerr=7.152414 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 787.521536E+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 0.031 41.705 41.706 qs_mol_dyn_low 1 2.0 0.003 0.004 41.512 41.521 qs_forces 11 3.9 0.002 0.002 41.452 41.452 qs_energies 11 4.9 0.001 0.002 39.496 39.499 scf_env_do_scf 11 5.9 0.000 0.001 33.901 33.902 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.112 26.113 velocity_verlet 10 3.0 0.002 0.002 23.619 23.625 dbcsr_multiply_generic 2286 12.5 0.104 0.107 18.742 18.969 qs_scf_new_mos 108 7.5 0.001 0.001 17.020 17.115 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.019 17.115 ot_scf_mini 108 9.5 0.002 0.002 15.868 15.968 multiply_cannon 2286 13.5 0.296 0.303 14.921 15.849 multiply_cannon_loop 2286 14.5 0.864 0.876 13.661 14.629 ot_mini 108 10.5 0.001 0.001 9.665 9.778 multiply_cannon_multrec 9144 15.5 3.383 4.616 8.753 8.831 init_scf_loop 11 6.9 0.000 0.000 7.764 7.766 qs_ot_get_derivative 108 11.5 0.001 0.001 7.605 7.706 rebuild_ks_matrix 119 8.3 0.000 0.000 6.910 7.048 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.910 7.048 prepare_preconditioner 11 7.9 0.000 0.000 6.835 6.848 make_preconditioner 11 8.9 0.000 0.000 6.835 6.848 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.365 6.730 dbcsr_mm_accdrv_process 12550 15.8 4.466 5.802 5.236 6.528 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.228 6.353 cp_fm_upper_to_full 72 14.2 3.223 4.639 3.223 4.639 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.853 3.857 calculate_rho_elec 119 8.7 0.118 0.121 3.853 3.857 sum_up_and_integrate 119 10.3 0.001 0.001 3.617 3.624 integrate_v_rspace 119 11.3 0.003 0.003 3.607 3.614 init_scf_run 11 5.9 0.000 0.001 3.559 3.559 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.559 3.559 qs_ot_get_p 119 10.4 0.001 0.001 3.287 3.418 mp_waitall_1 94719 16.7 2.187 3.203 2.187 3.203 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.791 3.190 dbcsr_complete_redistribute 329 12.2 0.285 0.289 1.979 2.827 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.210 2.521 apply_single 119 13.6 0.000 0.000 2.210 2.521 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.685 2.513 make_m2s 4572 13.5 0.037 0.038 2.311 2.479 fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.356 2.362 make_images 4572 14.5 0.350 0.383 2.190 2.358 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.464 2.286 mp_alltoall_i22 627 13.8 1.443 2.280 1.443 2.280 calculate_dm_sparse 119 9.5 0.000 0.000 2.229 2.242 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.274 2.192 calculate_first_density_matrix 1 7.0 0.000 0.000 2.132 2.134 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.031 2.083 grid_integrate_task_list 119 12.3 2.063 2.078 2.063 2.078 ot_diis_step 108 11.5 0.014 0.014 2.034 2.035 fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.010 2.017 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.935 1.936 density_rs2pw 119 9.7 0.003 0.003 1.904 1.921 acc_transpose_blocks 9144 15.5 0.044 0.044 1.803 1.828 fft3d_ps 1201 13.6 0.858 0.878 1.808 1.813 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.789 1.789 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 mp_sum_l 7287 12.8 0.964 1.720 0.964 1.720 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.582 1.583 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.538 1.575 grid_collocate_task_list 119 9.7 1.509 1.527 1.509 1.527 cp_fm_cholesky_invert 11 10.9 1.395 1.399 1.395 1.399 wfi_extrapolate 11 7.9 0.001 0.001 1.367 1.367 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.295 1.313 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.059 1.311 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.303 1.304 cp_fm_diag_elpa_base 50 14.0 1.159 1.212 1.302 1.302 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.233 1.238 make_images_data 4572 15.5 0.046 0.049 0.995 1.193 potential_pw2rs 119 12.3 0.013 0.014 1.168 1.169 acc_transpose_blocks_sync 27432 16.5 1.104 1.131 1.104 1.131 mp_alltoall_d11v 2130 13.8 1.112 1.126 1.112 1.126 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.091 1.108 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.991 1.023 qs_create_task_list 11 7.9 0.001 0.001 0.926 0.935 generate_qs_task_list 11 8.9 0.368 0.388 0.925 0.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.891 0.904 mp_alltoall_z22v 1201 15.6 0.814 0.842 0.814 0.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.706000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=739.909091, yerr=14.234750 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 496.287744E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.032 80.685 80.686 qs_mol_dyn_low 1 2.0 0.004 0.010 80.375 80.386 qs_forces 11 3.9 0.003 0.003 80.298 80.300 qs_energies 11 4.9 0.002 0.002 77.448 77.464 scf_env_do_scf 11 5.9 0.000 0.001 68.750 68.752 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.306 63.306 dbcsr_multiply_generic 2055 12.4 0.104 0.106 50.626 50.866 qs_scf_new_mos 99 7.5 0.000 0.001 46.632 46.779 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.631 46.779 ot_scf_mini 99 9.5 0.002 0.002 44.284 44.396 multiply_cannon 2055 13.4 0.183 0.187 42.471 43.419 velocity_verlet 10 3.0 0.002 0.008 42.651 42.652 multiply_cannon_loop 2055 14.4 1.783 1.831 41.537 42.462 ot_mini 99 10.5 0.001 0.001 26.306 26.402 qs_ot_get_derivative 99 11.5 0.001 0.001 19.495 19.605 multiply_cannon_multrec 49320 15.4 11.455 11.975 17.428 18.050 rebuild_ks_matrix 110 8.3 0.000 0.000 14.373 14.480 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.373 14.480 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.604 12.703 mp_waitall_1 220248 16.4 10.550 11.339 10.550 11.339 multiply_cannon_sync_h2d 49320 15.4 9.702 10.401 9.702 10.401 qs_ot_get_p 110 10.4 0.001 0.001 9.532 9.655 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.537 8.064 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.238 7.752 apply_single 110 13.6 0.000 0.001 7.238 7.752 multiply_cannon_metrocomm3 49320 15.4 0.085 0.088 6.491 7.669 sum_up_and_integrate 110 10.3 0.002 0.003 6.803 6.814 integrate_v_rspace 110 11.3 0.003 0.003 6.778 6.795 init_scf_run 11 5.9 0.000 0.001 6.667 6.668 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.667 6.667 ot_diis_step 99 11.5 0.006 0.006 6.591 6.591 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.379 6.405 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.027 6.145 calculate_rho_elec 110 8.6 0.020 0.024 6.027 6.145 dbcsr_mm_accdrv_process 87628 16.1 3.036 3.151 5.843 6.135 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.502 5.502 init_scf_loop 11 6.9 0.000 0.000 5.415 5.415 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.269 5.333 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.952 4.975 cp_fm_diag_elpa_base 48 14.0 4.940 4.964 4.950 4.974 mp_sum_l 6594 12.7 3.877 4.594 3.877 4.594 wfi_extrapolate 11 7.9 0.001 0.001 3.984 3.984 make_m2s 4110 13.4 0.060 0.066 3.829 3.947 make_images 4110 14.4 0.178 0.190 3.734 3.857 calculate_dm_sparse 110 9.5 0.001 0.001 3.710 3.808 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.496 3.500 grid_integrate_task_list 110 12.3 3.260 3.395 3.260 3.395 multiply_cannon_metrocomm1 49320 15.4 0.063 0.066 2.304 3.303 prepare_preconditioner 11 7.9 0.000 0.000 3.258 3.281 make_preconditioner 11 8.9 0.000 0.000 3.258 3.281 density_rs2pw 110 9.6 0.003 0.004 3.086 3.273 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.168 3.238 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.154 3.229 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.032 3.075 fft_wrap_pw1pw2 1111 11.6 0.014 0.017 2.584 2.645 calculate_first_density_matrix 1 7.0 0.000 0.001 2.585 2.591 acc_transpose_blocks 49320 15.4 0.205 0.212 2.520 2.575 jit_kernel_multiply 13 15.9 2.530 2.555 2.530 2.555 potential_pw2rs 110 12.3 0.006 0.006 2.401 2.414 mp_alltoall_d11v 2046 13.8 2.029 2.387 2.029 2.387 grid_collocate_task_list 110 9.6 2.158 2.325 2.158 2.325 fft_wrap_pw1pw2_140 451 12.1 0.092 0.100 2.198 2.264 fft3d_ps 1111 13.6 0.733 0.820 2.124 2.173 transfer_rs2pw 451 10.6 0.006 0.006 1.854 2.016 mp_waitany 14300 13.8 1.817 1.954 1.817 1.954 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.907 1.928 make_images_data 4110 15.4 0.043 0.047 1.733 1.894 mp_sum_d 3893 11.9 1.304 1.876 1.304 1.876 hybrid_alltoall_any 4261 16.3 0.084 0.481 1.503 1.762 cp_fm_cholesky_invert 11 10.9 1.716 1.720 1.716 1.720 transfer_pw2rs 451 13.1 0.006 0.007 1.695 1.703 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.637 1.660 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.686000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.090909, yerr=2.778310 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 590.131200E+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 3250458. 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 0.025 0.061 68.976 68.979 qs_mol_dyn_low 1 2.0 0.008 0.017 68.623 68.634 qs_forces 11 3.9 0.004 0.012 68.535 68.540 qs_energies 11 4.9 0.004 0.012 65.184 65.191 scf_env_do_scf 11 5.9 0.001 0.001 56.543 56.547 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 48.943 48.944 dbcsr_multiply_generic 2055 12.4 0.115 0.122 38.023 38.194 velocity_verlet 10 3.0 0.004 0.008 36.071 36.072 qs_scf_new_mos 99 7.5 0.001 0.001 33.274 33.394 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.273 33.393 multiply_cannon 2055 13.4 0.227 0.244 31.295 32.370 ot_scf_mini 99 9.5 0.003 0.005 31.606 31.717 multiply_cannon_loop 2055 14.4 1.162 1.182 30.008 30.745 ot_mini 99 10.5 0.001 0.002 18.517 18.642 multiply_cannon_multrec 24660 15.4 6.976 8.207 14.018 15.288 rebuild_ks_matrix 110 8.3 0.000 0.000 13.553 13.636 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.020 13.552 13.636 qs_ot_get_derivative 99 11.5 0.001 0.002 12.700 12.811 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.924 12.005 mp_waitall_1 176588 16.5 7.502 9.959 7.502 9.959 multiply_cannon_metrocomm3 24660 15.4 0.072 0.073 5.120 7.837 init_scf_loop 11 6.9 0.001 0.004 7.564 7.566 multiply_cannon_sync_h2d 24660 15.4 6.378 7.337 6.378 7.337 dbcsr_mm_accdrv_process 52282 16.1 5.529 6.450 6.873 7.201 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 6.486 7.131 apply_single 110 13.6 0.000 0.001 6.486 7.131 qs_ot_get_p 110 10.4 0.002 0.007 6.437 6.581 sum_up_and_integrate 110 10.3 0.002 0.003 6.261 6.271 integrate_v_rspace 110 11.3 0.002 0.003 6.233 6.246 init_scf_run 11 5.9 0.000 0.001 6.191 6.192 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.191 6.192 ot_diis_step 99 11.5 0.011 0.017 5.769 5.769 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.683 5.695 calculate_rho_elec 110 8.6 0.039 0.048 5.683 5.694 prepare_preconditioner 11 7.9 0.000 0.000 5.542 5.555 make_preconditioner 11 8.9 0.000 0.001 5.541 5.555 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.713 5.418 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.082 5.236 make_m2s 4110 13.4 0.057 0.060 4.248 4.715 make_images 4110 14.4 0.405 0.467 4.136 4.599 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.557 4.578 cp_dbcsr_syevd 48 12.0 0.004 0.012 4.096 4.097 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.529 3.544 cp_fm_diag_elpa_base 48 14.0 3.475 3.491 3.519 3.531 wfi_extrapolate 11 7.9 0.001 0.003 3.493 3.493 qs_ot_get_derivative_diag 47 12.0 0.001 0.004 3.265 3.334 grid_integrate_task_list 110 12.3 3.171 3.309 3.171 3.309 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.299 3.302 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.102 3.252 density_rs2pw 110 9.6 0.004 0.005 2.915 3.123 calculate_dm_sparse 110 9.5 0.001 0.001 3.001 3.031 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.925 2.947 hybrid_alltoall_any 4261 16.3 0.105 0.449 2.046 2.821 make_images_data 4110 15.4 0.048 0.053 2.308 2.796 fft_wrap_pw1pw2_140 451 12.1 0.110 0.117 2.629 2.775 fft3d_ps 1111 13.6 1.068 1.272 2.482 2.619 calculate_first_density_matrix 1 7.0 0.005 0.035 2.600 2.603 cp_fm_cholesky_invert 11 10.9 2.553 2.560 2.553 2.560 mp_sum_l 6594 12.7 1.862 2.512 1.862 2.512 grid_collocate_task_list 110 9.6 2.174 2.307 2.174 2.307 potential_pw2rs 110 12.3 0.008 0.009 2.137 2.148 acc_transpose_blocks 24660 15.4 0.113 0.119 1.967 2.000 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.967 1.991 mp_alltoall_d11v 2046 13.8 1.795 1.958 1.795 1.958 qs_energies_init_hamiltonians 11 5.9 0.003 0.008 1.915 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.795 1.804 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.783 1.744 jit_kernel_multiply 9 16.3 0.977 1.726 0.977 1.726 mp_allgather_i34 2055 14.4 0.591 1.633 0.591 1.633 transfer_rs2pw 451 10.6 0.007 0.007 1.450 1.632 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.567 1.582 mp_irecv_dv 57340 16.2 0.652 1.518 0.652 1.518 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.387 1.500 dbcsr_complete_redistribute 325 12.2 0.243 0.305 1.189 1.454 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.979000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.272727, yerr=7.033568 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 664.961024E+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 0.010 0.032 58.886 58.888 qs_mol_dyn_low 1 2.0 0.003 0.004 58.634 58.645 qs_forces 11 3.9 0.003 0.003 58.532 58.533 qs_energies 11 4.9 0.002 0.002 55.394 55.397 scf_env_do_scf 11 5.9 0.001 0.001 47.626 47.627 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.184 39.184 velocity_verlet 10 3.0 0.002 0.002 32.128 32.130 dbcsr_multiply_generic 2055 12.4 0.109 0.113 28.455 28.740 qs_scf_new_mos 99 7.5 0.001 0.001 24.913 25.048 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.913 25.047 ot_scf_mini 99 9.5 0.002 0.003 23.667 23.834 multiply_cannon 2055 13.4 0.212 0.223 22.318 23.635 multiply_cannon_loop 2055 14.4 0.812 0.829 21.256 22.511 ot_mini 99 10.5 0.001 0.001 13.576 13.744 rebuild_ks_matrix 110 8.3 0.000 0.000 12.022 12.183 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.021 12.183 multiply_cannon_multrec 16440 15.4 3.654 5.275 9.837 11.371 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.586 10.732 mp_waitall_1 139946 16.5 6.816 9.769 6.816 9.769 qs_ot_get_derivative 99 11.5 0.001 0.001 9.157 9.326 init_scf_loop 11 6.9 0.000 0.000 8.409 8.409 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.324 7.303 prepare_preconditioner 11 7.9 0.000 0.000 6.687 6.705 make_preconditioner 11 8.9 0.000 0.000 6.687 6.705 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.983 6.337 dbcsr_mm_accdrv_process 34862 16.1 5.352 5.660 6.026 6.176 sum_up_and_integrate 110 10.3 0.001 0.002 6.111 6.126 integrate_v_rspace 110 11.3 0.003 0.003 6.085 6.100 qs_ot_get_p 110 10.4 0.001 0.002 5.299 5.491 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.426 5.436 calculate_rho_elec 110 8.6 0.058 0.058 5.425 5.435 init_scf_run 11 5.9 0.000 0.001 5.394 5.395 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.394 5.394 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.907 5.352 apply_single 110 13.6 0.000 0.000 4.907 5.352 ot_diis_step 99 11.5 0.011 0.011 4.390 4.390 make_m2s 4110 13.4 0.049 0.051 4.095 4.386 make_images 4110 14.4 0.397 0.520 3.978 4.269 multiply_cannon_sync_h2d 16440 15.4 3.240 4.102 3.240 4.102 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.143 3.767 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.689 3.692 grid_integrate_task_list 110 12.3 3.193 3.417 3.193 3.417 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.322 3.322 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.021 3.027 wfi_extrapolate 11 7.9 0.001 0.001 2.921 2.922 density_rs2pw 110 9.6 0.004 0.004 2.683 2.838 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.790 2.802 cp_fm_diag_elpa_base 48 14.0 2.725 2.754 2.789 2.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.744 2.745 hybrid_alltoall_any 4261 16.3 0.108 0.381 2.052 2.690 make_images_data 4110 15.4 0.045 0.050 2.305 2.676 fft_wrap_pw1pw2_140 451 12.1 0.126 0.129 2.603 2.612 cp_fm_cholesky_invert 11 10.9 2.560 2.566 2.560 2.566 calculate_dm_sparse 110 9.5 0.001 0.001 2.516 2.547 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.390 2.482 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.897 2.476 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.418 2.475 calculate_first_density_matrix 1 7.0 0.000 0.000 2.385 2.386 grid_collocate_task_list 110 9.6 2.221 2.373 2.221 2.373 fft3d_ps 1111 13.6 1.084 1.092 2.335 2.346 mp_irecv_dv 48980 15.7 0.820 2.339 0.820 2.339 mp_alltoall_d11v 2046 13.8 1.751 2.073 1.751 2.073 mp_sum_l 6594 12.7 1.418 2.058 1.418 2.058 potential_pw2rs 110 12.3 0.010 0.010 1.977 1.982 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.943 1.944 dbcsr_complete_redistribute 325 12.2 0.330 0.363 1.456 1.916 cp_fm_upper_to_full 70 14.2 1.391 1.777 1.391 1.777 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.633 1.649 acc_transpose_blocks 16440 15.4 0.075 0.078 1.561 1.591 cp_fm_cholesky_decompose 22 10.9 1.548 1.571 1.548 1.571 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.455 1.468 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.364 1.458 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.987 1.430 transfer_rs2pw 451 10.6 0.005 0.006 1.246 1.412 mp_allgather_i34 2055 14.4 0.375 1.403 0.375 1.403 mp_waitany 17072 13.8 1.134 1.315 1.134 1.315 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.274 1.282 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.888000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.636364, yerr=8.997704 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 733.769728E+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 0.009 0.032 64.529 64.530 qs_mol_dyn_low 1 2.0 0.004 0.009 64.308 64.318 qs_forces 11 3.9 0.003 0.003 64.238 64.240 qs_energies 11 4.9 0.002 0.002 60.865 60.868 scf_env_do_scf 11 5.9 0.000 0.001 52.710 52.713 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.225 41.226 velocity_verlet 10 3.0 0.002 0.005 36.633 36.635 dbcsr_multiply_generic 2055 12.4 0.116 0.122 30.259 30.437 qs_scf_new_mos 99 7.5 0.001 0.001 27.032 27.140 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.032 27.140 ot_scf_mini 99 9.5 0.002 0.003 25.353 25.444 multiply_cannon 2055 13.4 0.236 0.252 23.421 24.403 multiply_cannon_loop 2055 14.4 1.397 1.454 22.042 22.649 ot_mini 99 10.5 0.001 0.001 14.596 14.710 multiply_cannon_multrec 24660 15.4 4.114 6.834 13.038 14.184 rebuild_ks_matrix 110 8.3 0.000 0.000 11.796 11.894 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.796 11.893 init_scf_loop 11 6.9 0.000 0.000 11.446 11.447 qs_ot_get_derivative 99 11.5 0.001 0.001 10.448 10.545 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.417 10.502 prepare_preconditioner 11 7.9 0.000 0.000 9.739 9.755 make_preconditioner 11 8.9 0.000 0.000 9.739 9.755 dbcsr_mm_accdrv_process 52304 16.0 7.649 9.010 8.767 9.683 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.965 9.436 sum_up_and_integrate 110 10.3 0.001 0.002 6.045 6.057 integrate_v_rspace 110 11.3 0.003 0.003 6.019 6.030 qs_ot_get_p 110 10.4 0.001 0.002 5.681 5.816 mp_waitall_1 121746 16.5 3.989 5.739 3.989 5.739 make_m2s 4110 13.4 0.059 0.062 5.259 5.604 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.527 5.537 calculate_rho_elec 110 8.6 0.077 0.081 5.526 5.537 make_images 4110 14.4 0.574 0.697 5.117 5.458 init_scf_run 11 5.9 0.000 0.001 5.432 5.433 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.432 5.432 cp_fm_upper_to_full 70 14.2 3.361 4.879 3.361 4.879 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.036 4.119 apply_single 110 13.6 0.000 0.000 4.036 4.119 ot_diis_step 99 11.5 0.011 0.012 4.108 4.108 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.853 3.872 dbcsr_complete_redistribute 325 12.2 0.419 0.458 2.632 3.780 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.446 3.499 grid_integrate_task_list 110 12.3 3.268 3.394 3.268 3.394 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.310 3.361 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.295 3.295 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.105 3.240 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.321 3.170 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.133 3.155 calculate_dm_sparse 110 9.5 0.001 0.001 2.974 3.017 wfi_extrapolate 11 7.9 0.001 0.001 2.922 2.922 hybrid_alltoall_any 4261 16.3 0.122 0.460 2.212 2.916 make_images_data 4110 15.4 0.048 0.052 2.554 2.896 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.765 2.885 mp_alltoall_i22 605 13.7 1.654 2.842 1.654 2.842 density_rs2pw 110 9.6 0.004 0.004 2.668 2.791 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.777 2.779 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.769 2.778 cp_fm_diag_elpa_base 48 14.0 2.622 2.683 2.767 2.777 fft_wrap_pw1pw2_140 451 12.1 0.146 0.148 2.687 2.713 cp_fm_cholesky_invert 11 10.9 2.595 2.604 2.595 2.604 multiply_cannon_sync_h2d 24660 15.4 2.365 2.529 2.365 2.529 acc_transpose_blocks 24660 15.4 0.106 0.109 2.386 2.518 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.466 grid_collocate_task_list 110 9.6 2.266 2.450 2.266 2.450 calculate_first_density_matrix 1 7.0 0.000 0.000 2.419 2.422 fft3d_ps 1111 13.6 1.124 1.160 2.401 2.419 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.235 2.237 mp_alltoall_d11v 2046 13.8 1.711 1.934 1.711 1.934 potential_pw2rs 110 12.3 0.012 0.013 1.877 1.879 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.789 1.824 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.712 cp_fm_cholesky_decompose 22 10.9 1.591 1.643 1.591 1.643 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.621 1.632 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.551 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.853 1.480 acc_transpose_blocks_sync 73980 16.4 1.363 1.475 1.363 1.475 mp_sum_l 6594 12.7 0.890 1.458 0.890 1.458 mp_allgather_i34 2055 14.4 0.473 1.433 0.473 1.433 mp_irecv_dv 62702 16.1 0.749 1.398 0.749 1.398 transfer_rs2pw 451 10.6 0.005 0.006 1.156 1.308 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.530000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.727273, yerr=9.086362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 863.965184E+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 0.030 54.313 54.314 qs_mol_dyn_low 1 2.0 0.003 0.004 54.085 54.096 qs_forces 11 3.9 0.003 0.003 54.017 54.018 qs_energies 11 4.9 0.002 0.002 50.388 50.395 scf_env_do_scf 11 5.9 0.000 0.001 42.317 42.317 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.698 34.700 velocity_verlet 10 3.0 0.002 0.002 30.679 30.682 dbcsr_multiply_generic 2055 12.4 0.107 0.109 23.129 23.272 qs_scf_new_mos 99 7.5 0.001 0.001 20.560 20.613 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.559 20.613 ot_scf_mini 99 9.5 0.002 0.002 19.314 19.341 multiply_cannon 2055 13.4 0.239 0.249 17.625 18.911 multiply_cannon_loop 2055 14.4 0.605 0.622 16.359 16.605 rebuild_ks_matrix 110 8.3 0.000 0.000 11.463 11.489 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.462 11.488 ot_mini 99 10.5 0.001 0.001 10.681 10.703 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.196 10.222 multiply_cannon_multrec 8220 15.4 3.195 4.419 7.599 8.464 init_scf_loop 11 6.9 0.000 0.000 7.573 7.574 mp_waitall_1 103326 16.6 5.804 7.517 5.804 7.517 qs_ot_get_derivative 99 11.5 0.001 0.001 7.004 7.032 sum_up_and_integrate 110 10.3 0.001 0.002 6.022 6.036 integrate_v_rspace 110 11.3 0.003 0.003 5.996 6.009 prepare_preconditioner 11 7.9 0.000 0.000 5.947 5.953 make_preconditioner 11 8.9 0.000 0.000 5.947 5.952 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.664 5.679 calculate_rho_elec 110 8.6 0.116 0.116 5.664 5.679 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.517 5.590 dbcsr_mm_accdrv_process 17442 15.9 3.154 4.119 4.265 5.188 init_scf_run 11 5.9 0.000 0.001 4.965 4.965 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.964 4.965 qs_ot_get_p 110 10.4 0.002 0.002 4.699 4.731 make_m2s 4110 13.4 0.038 0.039 4.164 4.449 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.009 4.378 make_images 4110 14.4 0.641 0.704 4.033 4.319 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.718 3.746 apply_single 110 13.6 0.000 0.000 3.717 3.746 ot_diis_step 99 11.5 0.012 0.012 3.656 3.656 grid_integrate_task_list 110 12.3 3.388 3.536 3.388 3.536 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.329 3.334 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.292 3.297 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.992 2.992 cp_fm_cholesky_invert 11 10.9 2.856 2.860 2.856 2.860 fft_wrap_pw1pw2_140 451 12.1 0.192 0.195 2.843 2.852 density_rs2pw 110 9.6 0.003 0.004 2.643 2.750 hybrid_alltoall_any 4261 16.3 0.200 0.847 2.253 2.701 wfi_extrapolate 11 7.9 0.001 0.001 2.662 2.663 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.657 2.658 make_images_data 4110 15.4 0.041 0.047 2.239 2.608 grid_collocate_task_list 110 9.6 2.373 2.531 2.373 2.531 calculate_dm_sparse 110 9.5 0.001 0.001 2.467 2.507 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.471 2.471 multiply_cannon_sync_h2d 8220 15.4 2.374 2.463 2.374 2.463 fft3d_ps 1111 13.6 1.269 1.277 2.451 2.461 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.427 2.435 cp_fm_diag_elpa_base 48 14.0 2.372 2.398 2.426 2.434 calculate_first_density_matrix 1 7.0 0.000 0.000 2.210 2.212 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.119 2.130 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.989 2.014 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.789 2.003 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.890 1.912 potential_pw2rs 110 12.3 0.015 0.015 1.823 1.826 mp_alltoall_d11v 2046 13.8 1.683 1.820 1.683 1.820 cp_fm_cholesky_decompose 22 10.9 1.652 1.668 1.652 1.668 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.484 1.600 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.594 1.597 mp_allgather_i34 2055 14.4 0.436 1.523 0.436 1.523 dbcsr_complete_redistribute 325 12.2 0.567 0.591 1.410 1.493 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.422 1.433 acc_transpose_blocks 8220 15.4 0.039 0.040 1.353 1.378 qs_create_task_list 11 7.9 0.001 0.001 1.209 1.309 generate_qs_task_list 11 8.9 0.373 0.440 1.208 1.308 transfer_rs2pw 451 10.6 0.005 0.005 1.094 1.229 mp_waitany 9240 13.8 1.048 1.204 1.048 1.204 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.163 1.178 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.314000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.181818, yerr=14.095894 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 1.350341E+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 0.013 0.034 85.876 85.877 qs_mol_dyn_low 1 2.0 0.003 0.004 85.578 85.595 qs_forces 11 3.9 0.003 0.003 85.511 85.512 qs_energies 11 4.9 0.002 0.002 81.427 81.429 scf_env_do_scf 11 5.9 0.000 0.001 71.558 71.558 velocity_verlet 10 3.0 0.002 0.002 55.126 55.133 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.324 43.326 dbcsr_multiply_generic 2055 12.4 0.122 0.126 29.307 29.409 init_scf_loop 11 6.9 0.000 0.000 28.164 28.165 qs_scf_new_mos 99 7.5 0.001 0.001 26.532 26.583 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.531 26.582 prepare_preconditioner 11 7.9 0.000 0.000 26.207 26.216 make_preconditioner 11 8.9 0.000 0.000 26.207 26.215 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.399 25.680 ot_scf_mini 99 9.5 0.002 0.002 24.744 24.792 multiply_cannon 2055 13.4 0.334 0.349 22.408 23.001 multiply_cannon_loop 2055 14.4 0.828 0.851 20.673 20.956 cp_fm_upper_to_full 70 14.2 12.803 18.328 12.803 18.328 ot_mini 99 10.5 0.001 0.001 14.040 14.091 rebuild_ks_matrix 110 8.3 0.001 0.001 13.320 13.366 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.320 13.365 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.088 12.129 dbcsr_complete_redistribute 325 12.2 1.024 1.042 7.335 10.575 multiply_cannon_multrec 8220 15.4 4.038 4.192 9.724 9.862 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.343 9.574 qs_ot_get_derivative 99 11.5 0.001 0.001 9.433 9.482 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.792 8.996 mp_alltoall_i22 605 13.7 5.416 8.630 5.416 8.630 mp_waitall_1 84994 16.7 7.388 8.180 7.388 8.180 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.788 6.824 calculate_rho_elec 110 8.6 0.227 0.227 6.788 6.824 sum_up_and_integrate 110 10.3 0.002 0.002 6.510 6.524 integrate_v_rspace 110 11.3 0.004 0.004 6.482 6.496 dbcsr_mm_accdrv_process 11614 15.7 3.804 4.141 5.538 5.760 make_m2s 4110 13.4 0.043 0.044 5.158 5.625 init_scf_run 11 5.9 0.000 0.001 5.621 5.621 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.621 5.621 qs_ot_get_p 110 10.4 0.003 0.003 5.434 5.491 make_images 4110 14.4 0.878 0.931 4.968 5.433 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.741 5.227 apply_single 110 13.6 0.000 0.000 4.741 5.227 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.915 5.225 cp_fm_cholesky_invert 11 10.9 5.153 5.158 5.153 5.158 ot_diis_step 99 11.5 0.015 0.016 4.586 4.586 fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.460 4.468 fft_wrap_pw1pw2_140 451 12.1 0.363 0.363 3.909 3.920 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.889 3.898 grid_integrate_task_list 110 12.3 3.673 3.737 3.673 3.737 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.645 3.646 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.006 3.456 hybrid_alltoall_any 4261 16.3 0.266 0.576 2.785 3.393 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.375 3.376 fft3d_ps 1111 13.6 1.839 1.859 3.321 3.330 density_rs2pw 110 9.6 0.004 0.004 3.257 3.272 wfi_extrapolate 11 7.9 0.001 0.001 3.253 3.253 make_images_data 4110 15.4 0.045 0.048 2.665 3.237 calculate_dm_sparse 110 9.5 0.001 0.001 3.149 3.180 multiply_cannon_sync_h2d 8220 15.4 3.121 3.164 3.121 3.164 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.868 2.872 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.803 2.803 cp_fm_diag_elpa_base 48 14.0 2.270 2.466 2.801 2.802 grid_collocate_task_list 110 9.6 2.665 2.679 2.665 2.679 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.634 2.660 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.373 2.384 calculate_first_density_matrix 1 7.0 0.000 0.000 2.257 2.258 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.163 2.220 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.203 potential_pw2rs 110 12.3 0.021 0.021 2.067 2.071 mp_alltoall_d11v 2046 13.8 1.983 2.035 1.983 2.035 cp_fm_cholesky_decompose 22 10.9 1.914 1.931 1.914 1.931 qs_create_task_list 11 7.9 0.001 0.001 1.877 1.926 generate_qs_task_list 11 8.9 0.731 0.786 1.877 1.926 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.835 1.840 acc_transpose_blocks 8220 15.4 0.041 0.041 1.726 1.785 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.737 1.759 jit_kernel_multiply 10 15.3 1.539 1.751 1.539 1.751 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=85.877000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1229.545455, yerr=44.342394 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.762368E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2700204. 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 0.046 0.071 207.560 207.562 qs_mol_dyn_low 1 2.0 0.006 0.012 207.032 207.048 qs_forces 11 3.9 0.005 0.005 206.938 206.941 qs_energies 11 4.9 0.002 0.003 201.259 201.286 scf_env_do_scf 11 5.9 0.001 0.001 184.637 184.640 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.339 164.341 dbcsr_multiply_generic 2507 12.6 0.177 0.181 126.201 126.915 qs_scf_new_mos 117 7.6 0.001 0.001 125.000 125.196 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.999 125.195 velocity_verlet 10 3.0 0.003 0.006 123.683 123.684 ot_scf_mini 117 9.6 0.003 0.003 118.258 118.418 multiply_cannon 2507 13.6 0.237 0.247 101.613 103.134 multiply_cannon_loop 2507 14.6 2.385 2.449 99.405 100.893 ot_mini 117 10.6 0.001 0.001 66.945 67.127 multiply_cannon_multrec 60168 15.6 31.777 33.541 41.537 43.644 qs_ot_get_derivative 117 11.6 0.001 0.002 42.121 42.282 rebuild_ks_matrix 128 8.3 0.001 0.001 33.703 33.963 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.702 33.962 mp_waitall_1 267128 16.5 29.160 32.087 29.160 32.087 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.282 30.487 qs_ot_get_p 128 10.4 0.001 0.002 29.088 29.322 multiply_cannon_sync_h2d 60168 15.6 26.200 27.966 26.200 27.966 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.312 25.196 apply_single 128 13.6 0.001 0.001 24.311 25.196 ot_diis_step 117 11.6 0.008 0.008 24.559 24.560 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.452 22.505 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.623 20.726 init_scf_loop 11 6.9 0.000 0.000 20.215 20.217 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.727 19.727 multiply_cannon_metrocomm3 60168 15.6 0.118 0.122 16.215 18.199 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.713 16.755 cp_fm_diag_elpa_base 83 14.4 16.641 16.698 16.708 16.752 prepare_preconditioner 11 7.9 0.000 0.000 15.656 15.696 make_preconditioner 11 8.9 0.000 0.000 15.656 15.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.873 15.057 make_m2s 5014 13.6 0.105 0.113 14.014 14.370 make_images 5014 14.6 0.399 0.419 13.828 14.192 sum_up_and_integrate 128 10.3 0.002 0.004 13.804 13.819 integrate_v_rspace 128 11.3 0.003 0.004 13.745 13.765 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.882 13.026 calculate_rho_elec 128 8.7 0.045 0.064 12.882 13.026 init_scf_run 11 5.9 0.000 0.001 12.418 12.418 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.418 12.418 mp_sum_l 7950 12.9 9.330 10.388 9.330 10.388 dbcsr_mm_accdrv_process 124484 16.2 4.716 4.892 9.337 9.898 wfi_extrapolate 11 7.9 0.001 0.001 9.235 9.235 cp_fm_cholesky_invert 11 10.9 8.882 8.889 8.882 8.889 calculate_dm_sparse 128 9.5 0.001 0.001 8.553 8.682 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.113 8.274 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.157 8.224 multiply_cannon_metrocomm1 60168 15.6 0.091 0.094 6.371 7.996 make_images_data 5014 15.6 0.066 0.072 6.844 7.808 grid_integrate_task_list 128 12.3 7.043 7.445 7.043 7.445 density_rs2pw 128 9.7 0.005 0.006 6.478 7.161 hybrid_alltoall_any 5200 16.5 0.292 2.261 6.011 7.151 fft_wrap_pw1pw2 1291 11.7 0.018 0.025 6.658 6.944 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.830 6.845 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.891 5.965 fft_wrap_pw1pw2_140 523 12.2 0.233 0.242 5.644 5.836 mp_alltoall_d11v 2415 14.1 4.480 5.763 4.480 5.763 fft3d_ps 1291 13.7 2.097 2.592 5.483 5.716 grid_collocate_task_list 128 9.7 4.837 5.274 4.837 5.274 cp_fm_cholesky_decompose 22 10.9 4.586 4.600 4.586 4.600 potential_pw2rs 128 12.3 0.009 0.010 4.279 4.301 mp_sum_d 4474 12.1 3.512 4.293 3.512 4.293 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.562000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.363636, yerr=8.304136 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 844.607488E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58142. MP_Allreduce 11096 960. MP_Sync 86 MP_Alltoall 1955 4959021. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.061 191.204 191.206 qs_mol_dyn_low 1 2.0 0.004 0.011 190.774 190.789 qs_forces 11 3.9 0.004 0.004 190.679 190.682 qs_energies 11 4.9 0.002 0.003 183.620 183.632 scf_env_do_scf 11 5.9 0.001 0.001 167.364 167.374 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 133.983 133.985 velocity_verlet 10 3.0 0.004 0.006 119.731 119.732 dbcsr_multiply_generic 2485 12.5 0.186 0.192 97.535 98.819 qs_scf_new_mos 116 7.6 0.001 0.001 95.810 96.413 qs_scf_loop_do_ot 116 8.6 0.001 0.001 95.810 96.412 ot_scf_mini 116 9.6 0.004 0.004 91.019 91.694 multiply_cannon 2485 13.5 0.501 0.558 76.987 81.575 multiply_cannon_loop 2485 14.5 1.551 1.614 73.506 76.616 ot_mini 116 10.6 0.001 0.001 50.787 51.412 mp_waitall_1 212858 16.6 24.612 38.836 24.612 38.836 multiply_cannon_multrec 29820 15.5 20.624 24.896 31.141 35.840 rebuild_ks_matrix 127 8.3 0.001 0.001 32.521 33.315 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 32.520 33.314 init_scf_loop 11 6.9 0.000 0.000 33.291 33.293 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.028 29.730 qs_ot_get_derivative 116 11.6 0.002 0.006 28.692 29.359 prepare_preconditioner 11 7.9 0.000 0.000 28.962 29.045 make_preconditioner 11 8.9 0.000 0.000 28.961 29.045 multiply_cannon_metrocomm3 29820 15.5 0.095 0.100 16.016 28.891 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.631 28.164 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.226 23.338 apply_single 127 13.6 0.001 0.001 22.226 23.337 qs_ot_get_p 127 10.4 0.001 0.002 22.374 23.129 ot_diis_step 116 11.6 0.014 0.015 21.920 21.923 multiply_cannon_sync_h2d 29820 15.5 17.688 20.230 17.688 20.230 qs_ot_p2m_diag 82 11.4 0.186 0.214 17.335 17.374 cp_fm_cholesky_invert 11 10.9 16.790 16.803 16.790 16.803 cp_dbcsr_syevd 82 12.4 0.005 0.006 16.114 16.115 make_m2s 4970 13.5 0.087 0.092 14.342 15.968 make_images 4970 14.5 1.150 1.356 14.125 15.751 sum_up_and_integrate 127 10.3 0.002 0.004 13.731 13.761 integrate_v_rspace 127 11.3 0.003 0.004 13.672 13.705 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.958 12.989 calculate_rho_elec 127 8.7 0.087 0.105 12.958 12.989 cp_fm_diag_elpa 82 13.4 0.000 0.000 12.818 12.852 cp_fm_diag_elpa_base 82 14.4 12.564 12.649 12.812 12.841 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.551 12.048 init_scf_run 11 5.9 0.000 0.001 11.417 11.418 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.416 11.418 multiply_cannon_metrocomm4 27335 15.5 0.104 0.117 3.864 11.004 mp_irecv_dv 68888 16.3 3.656 10.598 3.656 10.598 dbcsr_mm_accdrv_process 61726 16.2 5.468 6.193 9.974 10.548 make_images_data 4970 15.5 0.065 0.074 8.454 10.452 hybrid_alltoall_any 5155 16.4 0.347 1.538 7.327 9.842 wfi_extrapolate 11 7.9 0.001 0.001 8.351 8.351 fft_wrap_pw1pw2 1281 11.7 0.019 0.024 7.625 7.711 grid_integrate_task_list 127 12.3 7.118 7.422 7.118 7.422 cp_fm_cholesky_decompose 22 10.9 7.078 7.165 7.078 7.165 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.338 7.143 density_rs2pw 127 9.7 0.005 0.006 6.572 6.865 fft_wrap_pw1pw2_140 519 12.2 0.246 0.255 6.673 6.739 mp_sum_l 7884 12.9 4.429 6.610 4.429 6.610 calculate_dm_sparse 127 9.5 0.001 0.001 6.447 6.594 fft3d_ps 1281 13.7 2.743 2.916 6.089 6.158 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.102 6.112 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.382 5.453 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.183 5.386 grid_collocate_task_list 127 9.7 4.964 5.304 4.964 5.304 mp_allgather_i34 2485 14.5 2.012 5.239 2.012 5.239 mp_alltoall_d11v 2401 14.1 4.526 5.114 4.526 5.114 potential_pw2rs 127 12.3 0.014 0.016 4.297 4.318 dbcsr_complete_redistribute 393 12.7 0.770 0.882 3.347 4.201 mp_sum_d 4458 12.1 2.672 3.995 2.672 3.995 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.899 3.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.206000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.909091, yerr=4.165978 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 960.946176E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+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 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937891119088 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4045 57601. MP_Allreduce 11189 995. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.044 178.256 178.259 qs_mol_dyn_low 1 2.0 0.004 0.009 177.760 177.774 qs_forces 11 3.9 0.009 0.042 177.662 177.665 qs_energies 11 4.9 0.002 0.007 171.099 171.114 scf_env_do_scf 11 5.9 0.001 0.002 155.550 155.556 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 120.029 120.030 velocity_verlet 10 3.0 0.004 0.010 114.937 114.939 dbcsr_multiply_generic 2529 12.6 0.186 0.189 83.234 84.289 qs_scf_new_mos 118 7.6 0.001 0.001 82.724 83.125 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.723 83.125 ot_scf_mini 118 9.6 0.004 0.005 78.427 78.852 multiply_cannon 2529 13.6 0.510 0.537 63.238 68.080 multiply_cannon_loop 2529 14.6 1.141 1.200 60.037 62.542 ot_mini 118 10.6 0.001 0.001 43.359 43.768 init_scf_loop 11 6.9 0.000 0.002 35.422 35.423 mp_waitall_1 172006 16.6 25.584 35.255 25.584 35.255 prepare_preconditioner 11 7.9 0.000 0.000 31.392 31.441 make_preconditioner 11 8.9 0.000 0.001 31.392 31.441 rebuild_ks_matrix 129 8.3 0.001 0.001 30.646 31.167 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.023 30.646 31.167 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.036 30.418 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.675 28.150 multiply_cannon_multrec 20232 15.6 13.016 15.975 22.419 25.433 multiply_cannon_metrocomm3 20232 15.6 0.061 0.063 15.984 25.293 qs_ot_get_derivative 118 11.6 0.002 0.003 23.348 23.773 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.097 21.153 apply_single 129 13.6 0.001 0.001 20.096 21.153 qs_ot_get_p 129 10.4 0.001 0.002 20.093 20.614 ot_diis_step 118 11.6 0.018 0.025 19.897 19.898 make_m2s 5058 13.6 0.078 0.085 14.860 16.218 make_images 5058 14.6 1.146 1.234 14.623 15.982 qs_ot_p2m_diag 84 11.4 0.269 0.276 15.759 15.770 multiply_cannon_sync_h2d 20232 15.6 13.627 15.430 13.627 15.430 cp_fm_cholesky_invert 11 10.9 14.797 14.806 14.797 14.806 cp_dbcsr_syevd 84 12.4 0.006 0.009 14.679 14.680 sum_up_and_integrate 129 10.3 0.002 0.004 13.813 13.841 integrate_v_rspace 129 11.3 0.003 0.004 13.753 13.776 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.315 13.356 calculate_rho_elec 129 8.7 0.133 0.147 13.314 13.355 cp_fm_diag_elpa 84 13.4 0.001 0.001 11.167 11.186 cp_fm_diag_elpa_base 84 14.4 10.744 10.913 11.159 11.177 make_images_data 5058 15.6 0.062 0.071 8.928 10.650 init_scf_run 11 5.9 0.000 0.001 10.475 10.476 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.475 10.476 hybrid_alltoall_any 5245 16.5 0.452 2.048 7.807 9.817 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.335 9.667 multiply_cannon_metrocomm4 17703 15.6 0.066 0.075 3.566 9.629 mp_irecv_dv 50659 16.2 3.435 9.366 3.435 9.366 dbcsr_mm_accdrv_process 41846 16.2 5.689 5.990 8.861 8.992 grid_integrate_task_list 129 12.3 7.405 7.769 7.405 7.769 fft_wrap_pw1pw2 1301 11.7 0.019 0.025 7.593 7.691 cp_fm_cholesky_decompose 22 10.9 7.398 7.473 7.398 7.473 wfi_extrapolate 11 7.9 0.001 0.003 7.457 7.457 cp_fm_upper_to_full 106 14.8 5.764 7.255 5.764 7.255 density_rs2pw 129 9.7 0.006 0.007 6.647 7.078 fft_wrap_pw1pw2_140 527 12.2 0.285 0.292 6.658 6.764 dbcsr_complete_redistribute 397 12.7 1.163 1.210 4.834 6.618 calculate_dm_sparse 129 9.5 0.001 0.001 5.904 6.008 fft3d_ps 1301 13.7 2.779 2.999 5.891 5.957 grid_collocate_task_list 129 9.7 5.194 5.630 5.194 5.630 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.498 5.503 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.611 5.293 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.435 5.209 mp_allgather_i34 2529 14.6 1.692 4.850 1.692 4.850 mp_alltoall_d11v 2429 14.1 4.396 4.839 4.396 4.839 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.588 4.722 mp_sum_l 8016 12.9 3.304 4.677 3.304 4.677 potential_pw2rs 129 12.3 0.020 0.023 4.165 4.177 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.121 4.143 transfer_fm_to_dbcsr 11 9.9 0.017 0.023 2.336 4.076 mp_alltoall_i22 720 14.1 1.911 3.814 1.911 3.814 qs_energies_init_hamiltonians 11 5.9 0.001 0.006 3.774 3.780 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.259000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=909.727273, yerr=15.427784 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243758E+12 0.0% 0.0% 100.0% flops max/rank 4.387745E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547744 0.0% 0.0% 100.0% number of processed stacks 6032640 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.3 marketing flops 145.662591E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.171808E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155504 MPI messages size (bytes): total size 2.039825E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.765312E+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 323336 36533174272 131072 < size <= 4194304 723016 792311627776 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509604. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.037 186.945 186.946 qs_mol_dyn_low 1 2.0 0.003 0.004 186.581 186.596 qs_forces 11 3.9 0.004 0.005 186.477 186.484 qs_energies 11 4.9 0.002 0.002 179.371 179.383 scf_env_do_scf 11 5.9 0.001 0.001 162.797 162.807 velocity_verlet 10 3.0 0.002 0.003 124.635 124.638 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 116.624 116.626 dbcsr_multiply_generic 2534 12.6 0.192 0.198 80.719 81.435 qs_scf_new_mos 118 7.6 0.001 0.001 80.724 81.040 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.723 81.039 ot_scf_mini 118 9.6 0.003 0.004 76.135 76.465 multiply_cannon 2534 13.6 0.557 0.586 56.073 59.048 multiply_cannon_loop 2534 14.6 1.840 1.909 52.284 53.978 init_scf_loop 11 6.9 0.000 0.000 46.050 46.051 ot_mini 118 10.6 0.001 0.001 43.047 43.374 prepare_preconditioner 11 7.9 0.000 0.000 41.997 42.035 make_preconditioner 11 8.9 0.000 0.000 41.997 42.035 make_full_inverse_cholesky 11 9.9 0.011 0.021 35.551 40.581 multiply_cannon_multrec 30408 15.6 13.767 18.983 26.728 31.609 rebuild_ks_matrix 129 8.3 0.001 0.001 29.425 29.707 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 29.425 29.707 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.560 26.808 mp_waitall_1 149452 16.7 16.993 26.361 16.993 26.361 qs_ot_get_derivative 118 11.6 0.002 0.002 23.215 23.538 make_m2s 5068 13.6 0.094 0.099 20.261 21.465 make_images 5068 14.6 1.948 2.237 19.947 21.146 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.217 19.814 apply_single 129 13.6 0.001 0.001 19.217 19.814 ot_diis_step 118 11.6 0.018 0.024 19.710 19.712 qs_ot_get_p 129 10.4 0.001 0.002 19.105 19.424 cp_fm_upper_to_full 106 14.8 11.547 16.998 11.547 16.998 cp_fm_cholesky_invert 11 10.9 15.884 15.892 15.884 15.892 qs_ot_p2m_diag 84 11.4 0.347 0.395 14.989 15.044 multiply_cannon_metrocomm3 30408 15.6 0.051 0.054 6.303 14.402 sum_up_and_integrate 129 10.3 0.002 0.003 13.701 13.728 integrate_v_rspace 129 11.3 0.003 0.004 13.642 13.669 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.576 13.580 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.171 13.228 calculate_rho_elec 129 8.7 0.175 0.191 13.171 13.228 dbcsr_mm_accdrv_process 62840 16.2 8.553 9.249 12.522 13.025 dbcsr_complete_redistribute 397 12.7 1.487 1.597 9.162 12.947 make_images_data 5068 15.6 0.065 0.072 10.862 12.613 hybrid_alltoall_any 5255 16.5 0.530 2.214 9.764 11.767 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.801 11.578 multiply_cannon_sync_h2d 30408 15.6 10.542 11.390 10.542 11.390 init_scf_run 11 5.9 0.000 0.001 10.649 10.650 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.649 10.650 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.337 10.359 cp_fm_diag_elpa_base 84 14.4 9.353 9.697 10.331 10.351 transfer_fm_to_dbcsr 11 9.9 0.001 0.011 6.425 10.136 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.771 10.008 mp_alltoall_i22 720 14.1 5.627 9.517 5.627 9.517 grid_integrate_task_list 129 12.3 7.553 7.872 7.553 7.872 fft_wrap_pw1pw2 1301 11.7 0.019 0.024 7.745 7.789 wfi_extrapolate 11 7.9 0.001 0.001 7.586 7.586 cp_fm_cholesky_decompose 22 10.9 7.389 7.502 7.389 7.502 multiply_cannon_metrocomm4 25340 15.6 0.079 0.088 2.826 7.311 mp_irecv_dv 76866 16.2 2.670 7.018 2.670 7.018 fft_wrap_pw1pw2_140 527 12.2 0.328 0.338 6.850 6.926 density_rs2pw 129 9.7 0.005 0.005 6.220 6.471 calculate_dm_sparse 129 9.5 0.001 0.001 6.266 6.361 fft3d_ps 1301 13.7 2.952 2.993 5.924 5.973 grid_collocate_task_list 129 9.7 5.324 5.702 5.324 5.702 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.422 5.468 mp_alltoall_d11v 2429 14.1 4.949 5.378 4.949 5.378 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.445 4.535 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.366 4.439 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.388 4.388 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.256 4.321 potential_pw2rs 129 12.3 0.022 0.022 3.948 3.956 dbcsr_special_finalize 12670 15.6 0.067 0.069 3.558 3.741 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.946000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1099.545455, yerr=20.860418 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.568092E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108638608 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58187. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828160. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.033 167.220 167.221 qs_mol_dyn_low 1 2.0 0.003 0.004 166.840 166.854 qs_forces 11 3.9 0.004 0.004 166.745 166.750 qs_energies 11 4.9 0.002 0.003 159.397 159.403 scf_env_do_scf 11 5.9 0.001 0.001 142.361 142.373 velocity_verlet 10 3.0 0.002 0.002 109.845 109.849 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 106.703 106.705 dbcsr_multiply_generic 2485 12.5 0.182 0.191 71.378 71.816 qs_scf_new_mos 116 7.6 0.001 0.001 70.897 71.033 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.896 71.033 ot_scf_mini 116 9.6 0.003 0.003 66.533 66.667 multiply_cannon 2485 13.5 0.558 0.576 53.094 56.445 multiply_cannon_loop 2485 14.5 0.805 0.834 49.998 50.978 ot_mini 116 10.6 0.001 0.001 37.332 37.464 init_scf_loop 11 6.9 0.000 0.000 35.509 35.511 prepare_preconditioner 11 7.9 0.000 0.000 31.705 31.733 make_preconditioner 11 8.9 0.000 0.000 31.705 31.733 mp_waitall_1 124680 16.7 24.483 30.759 24.483 30.759 make_full_inverse_cholesky 11 9.9 0.016 0.028 29.594 29.849 rebuild_ks_matrix 127 8.3 0.001 0.001 28.710 28.822 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.710 28.822 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.171 26.271 multiply_cannon_multrec 9940 15.5 10.261 15.366 17.770 21.785 qs_ot_get_derivative 116 11.6 0.002 0.003 20.283 20.419 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 12.787 19.868 cp_fm_cholesky_invert 11 10.9 18.138 18.144 18.138 18.144 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.169 17.325 apply_single 127 13.6 0.001 0.001 17.168 17.324 ot_diis_step 116 11.6 0.019 0.020 16.976 16.976 qs_ot_get_p 127 10.4 0.002 0.002 16.621 16.808 make_m2s 4970 13.5 0.063 0.067 14.477 15.481 make_images 4970 14.5 2.133 2.559 14.172 15.167 sum_up_and_integrate 127 10.3 0.002 0.002 13.665 13.715 integrate_v_rspace 127 11.3 0.004 0.004 13.606 13.657 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.305 13.349 calculate_rho_elec 127 8.7 0.255 0.266 13.304 13.348 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.928 12.944 cp_dbcsr_syevd 82 12.4 0.005 0.005 11.789 11.790 multiply_cannon_sync_h2d 9940 15.5 10.657 10.985 10.657 10.985 init_scf_run 11 5.9 0.000 0.001 10.197 10.197 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.197 10.197 make_images_data 4970 15.5 0.055 0.065 8.297 9.742 hybrid_alltoall_any 5155 16.4 0.838 3.756 8.144 9.377 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.961 8.972 cp_fm_diag_elpa_base 82 14.4 8.730 8.799 8.957 8.969 fft_wrap_pw1pw2 1281 11.7 0.017 0.019 8.025 8.043 cp_fm_cholesky_decompose 22 10.9 7.879 8.005 7.879 8.005 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.888 8.000 grid_integrate_task_list 127 12.3 7.704 7.950 7.704 7.950 dbcsr_mm_accdrv_process 20590 16.1 3.306 4.525 7.162 7.832 wfi_extrapolate 11 7.9 0.001 0.001 7.228 7.228 fft_wrap_pw1pw2_140 519 12.2 0.435 0.436 7.071 7.100 multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 4.172 7.016 density_rs2pw 127 9.7 0.005 0.005 6.106 6.580 calculate_dm_sparse 127 9.5 0.001 0.001 6.013 6.093 fft3d_ps 1281 13.7 3.102 3.254 6.013 6.036 grid_collocate_task_list 127 9.7 5.514 5.926 5.514 5.926 dbcsr_complete_redistribute 393 12.7 2.093 2.183 5.191 5.554 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.282 5.283 multiply_cannon_metrocomm4 7455 15.5 0.025 0.027 1.855 5.235 mp_irecv_dv 28618 15.9 1.815 5.149 1.815 5.149 mp_alltoall_d11v 2401 14.1 4.575 5.122 4.575 5.122 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.075 5.094 mp_allgather_i34 2485 14.5 1.311 4.564 1.311 4.564 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.007 4.057 potential_pw2rs 127 12.3 0.026 0.027 3.916 3.923 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.584 3.861 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.607 3.693 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.363 3.669 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.611 3.664 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.426 3.551 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.436 3.447 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.221000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1494.272727, yerr=5.462116 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1389588037632 0.0% 0.0% 100.0% flops 32 x 32 x 32 1887638126592 0.0% 0.0% 100.0% flops 22 x 9 x 32 1929499951104 0.0% 0.0% 100.0% flops 9 x 22 x 32 1935094689792 0.0% 0.0% 100.0% flops 22 x 22 x 32 2675276685312 0.0% 0.0% 100.0% flops 32 x 32 x 9 4300336005120 0.0% 0.0% 100.0% flops 32 x 32 x 22 5255966228480 0.0% 0.0% 100.0% flops 9 x 32 x 32 5299016564736 0.0% 0.0% 100.0% flops 22 x 32 x 32 6476575801344 0.0% 0.0% 100.0% flops 9 x 32 x 9 11276331687936 0.0% 0.0% 100.0% flops 22 x 32 x 9 14799245598720 0.0% 0.0% 100.0% flops 9 x 32 x 22 14799245598720 0.0% 0.0% 100.0% flops 22 x 32 x 22 19338589388800 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 91.362404E+12 0.0% 0.0% 100.0% flops max/rank 11.427044E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6604657536 0.0% 0.0% 100.0% number of processed stacks 1915696 0.0% 0.0% 100.0% average stack size 0.0 0.0 3447.7 marketing flops 141.366701E+12 ------------------------------------------------------------------------------- # multiplications 2442 max memory usage/rank 3.038314E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 97680 MPI messages size (bytes): total size 1.109909E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.362705E+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 43928 34091302912 4194304 < size <= 16777216 43248 370189271040 16777216 < size 9888 705625925088 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4011 59005. MP_Allreduce 11105 1504. MP_Sync 86 MP_Alltoall 1676 36913877. MP_SendRecv 1750 218624. MP_ISendRecv 1750 218624. MP_Wait 9580 MP_ISend 6264 1080795. MP_IRecv 6264 1080795. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.054 286.930 286.932 qs_mol_dyn_low 1 2.0 0.003 0.004 286.383 286.407 qs_forces 11 3.9 0.004 0.005 286.277 286.280 qs_energies 11 4.9 0.002 0.003 277.480 277.485 scf_env_do_scf 11 5.9 0.001 0.001 254.880 254.887 velocity_verlet 10 3.0 0.004 0.005 207.291 207.300 scf_env_do_scf_inner_loop 114 6.6 0.004 0.008 130.430 130.432 init_scf_loop 11 6.9 0.000 0.000 124.161 124.165 prepare_preconditioner 11 7.9 0.000 0.000 119.430 119.460 make_preconditioner 11 8.9 0.000 0.000 119.430 119.460 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.582 116.563 qs_scf_new_mos 114 7.6 0.001 0.001 88.761 88.881 qs_scf_loop_do_ot 114 8.6 0.001 0.001 88.760 88.880 ot_scf_mini 114 9.6 0.003 0.004 84.001 84.092 dbcsr_multiply_generic 2442 12.5 0.210 0.221 81.306 82.124 cp_fm_upper_to_full 104 14.8 53.253 76.018 53.253 76.018 multiply_cannon 2442 13.5 0.659 0.710 58.273 59.207 multiply_cannon_loop 2442 14.5 1.013 1.039 54.135 56.171 ot_mini 114 10.6 0.001 0.001 43.995 44.112 dbcsr_complete_redistribute 393 12.7 3.981 4.037 29.863 42.777 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.283 39.198 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.806 36.607 mp_alltoall_i22 708 14.1 21.573 34.336 21.573 34.336 mp_waitall_1 100996 16.8 28.133 33.446 28.133 33.446 cp_fm_cholesky_invert 11 10.9 33.198 33.204 33.198 33.204 rebuild_ks_matrix 125 8.3 0.001 0.001 32.989 33.138 qs_ks_build_kohn_sham_matrix 125 9.3 0.017 0.017 32.989 33.138 qs_ks_update_qs_env 125 7.6 0.001 0.001 30.582 30.715 qs_ot_get_p 125 10.4 0.002 0.002 25.155 25.256 qs_ot_get_derivative 114 11.6 0.002 0.002 24.330 24.419 qs_ot_p2m_diag 82 11.4 0.869 0.874 21.115 21.144 multiply_cannon_metrocomm3 9768 15.5 0.024 0.024 18.948 20.928 make_m2s 4884 13.5 0.073 0.077 18.312 19.933 ot_diis_step 114 11.6 0.021 0.022 19.612 19.612 make_images 4884 14.5 2.985 3.186 17.840 19.462 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.347 19.349 apply_preconditioner_dbcsr 125 12.6 0.000 0.000 18.935 19.264 apply_single 125 13.6 0.001 0.001 18.934 19.264 multiply_cannon_multrec 9768 15.5 10.000 11.768 17.661 17.727 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.213 16.214 cp_fm_diag_elpa_base 82 14.4 11.846 13.396 16.209 16.209 qs_rho_update_rho_low 125 7.7 0.001 0.001 15.551 15.569 calculate_rho_elec 125 8.7 0.471 0.472 15.551 15.569 sum_up_and_integrate 125 10.3 0.002 0.002 15.309 15.400 integrate_v_rspace 125 11.3 0.004 0.005 15.248 15.338 multiply_cannon_sync_h2d 9768 15.5 13.996 14.041 13.996 14.041 hybrid_alltoall_any 5069 16.4 1.282 2.986 10.693 13.095 make_images_data 4884 15.5 0.061 0.066 10.421 12.751 init_scf_run 11 5.9 0.000 0.001 12.386 12.386 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.386 12.386 fft_wrap_pw1pw2 1261 11.7 0.020 0.020 9.760 9.772 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.683 9.755 wfi_extrapolate 11 7.9 0.001 0.001 9.251 9.251 dbcsr_mm_accdrv_process 20250 16.0 4.136 6.012 7.418 9.243 cp_fm_cholesky_decompose 22 10.9 8.896 8.912 8.896 8.912 fft_wrap_pw1pw2_140 511 12.2 0.805 0.807 8.655 8.672 grid_integrate_task_list 125 12.3 8.370 8.551 8.370 8.551 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.102 8.102 fft3d_ps 1261 13.7 3.903 3.930 7.126 7.138 mp_alltoall_d11v 2385 14.1 6.792 6.943 6.792 6.943 density_rs2pw 125 9.7 0.005 0.005 6.801 6.850 calculate_dm_sparse 125 9.5 0.001 0.001 6.678 6.719 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.595 6.612 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.287 6.387 grid_collocate_task_list 125 9.7 6.262 6.332 6.262 6.332 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.932000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2711.636364, yerr=161.452088 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 1.268630E+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 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 0.020 0.049 85.104 85.106 qs_energies 1 2.0 0.000 0.000 84.558 84.571 ls_scf 1 3.0 0.000 0.000 83.663 83.675 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.733 72.899 multiply_cannon 111 7.7 0.017 0.020 55.894 57.418 multiply_cannon_loop 111 8.7 0.225 0.247 52.497 54.112 ls_scf_main 1 4.0 0.000 0.000 52.306 52.307 density_matrix_trs4 2 5.0 0.002 0.003 46.730 46.856 ls_scf_init_scf 1 4.0 0.000 0.002 28.283 28.284 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.150 27.209 mp_waitall_1 11031 10.9 22.434 25.585 22.434 25.585 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.059 25.075 multiply_cannon_multrec 2664 9.7 8.122 8.931 15.523 17.236 multiply_cannon_sync_h2d 2664 9.7 13.620 15.815 13.620 15.815 make_m2s 222 7.7 0.009 0.011 13.100 13.539 make_images 222 8.7 0.099 0.108 13.078 13.518 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.764 12.744 make_images_data 222 9.7 0.004 0.005 7.618 8.141 dbcsr_mm_accdrv_process 4760 10.4 0.583 0.695 7.018 8.032 hybrid_alltoall_any 227 10.6 0.216 1.840 6.592 7.911 dbcsr_mm_accdrv_process_sort 4760 11.4 6.236 7.163 6.236 7.163 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.400 7.148 calculate_norms 4752 9.8 5.502 6.209 5.502 6.209 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.078 5.251 mp_sum_l 887 5.1 3.202 4.483 3.202 4.483 make_images_sizes 222 9.7 0.000 0.000 0.727 3.765 mp_alltoall_i44 222 10.7 0.727 3.765 0.727 3.765 multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.045 3.483 mp_irecv_dv 6231 10.9 2.029 3.454 2.029 3.454 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.376 3.351 arnoldi_extremal 4 6.8 0.000 0.000 3.185 3.214 arnoldi_normal_ev 4 7.8 0.001 0.003 3.185 3.214 build_subspace 16 8.4 0.009 0.012 3.093 3.095 ls_scf_post 1 4.0 0.000 0.000 3.073 3.086 ls_scf_store_result 1 5.0 0.000 0.000 2.884 2.932 dbcsr_special_finalize 555 9.7 0.005 0.006 2.404 2.729 dbcsr_merge_single_wm 555 10.7 0.466 0.601 2.395 2.720 make_images_pack 222 9.7 2.204 2.618 2.206 2.619 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.308 2.542 dbcsr_sort_data 658 11.4 2.188 2.471 2.188 2.471 dbcsr_matrix_vector_mult_local 304 10.0 2.070 2.452 2.072 2.454 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.291 2.360 buffer_matrices_ensure_size 222 8.7 1.770 2.146 1.770 2.146 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.799 1.801 rebuild_ks_matrix 3 7.3 0.000 0.000 1.790 1.791 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.790 1.791 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.106000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1135.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 2.167513E+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 0.022 0.038 90.475 90.476 qs_energies 1 2.0 0.000 0.000 90.009 90.013 ls_scf 1 3.0 0.000 0.000 88.685 88.689 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.796 75.162 multiply_cannon 111 7.7 0.028 0.093 52.999 57.989 ls_scf_main 1 4.0 0.000 0.000 55.240 55.247 multiply_cannon_loop 111 8.7 0.135 0.148 50.147 53.898 density_matrix_trs4 2 5.0 0.002 0.003 49.579 49.804 mp_waitall_1 9105 10.9 21.047 31.076 21.047 31.076 ls_scf_init_scf 1 4.0 0.000 0.000 29.736 29.737 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.546 28.645 multiply_cannon_multrec 1332 9.7 13.262 16.742 22.556 27.126 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.198 26.209 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.764 21.354 make_m2s 222 7.7 0.006 0.008 15.134 15.756 make_images 222 8.7 1.369 1.692 15.103 15.726 dbcsr_mm_accdrv_process 4041 10.4 0.322 0.523 8.888 10.409 dbcsr_mm_accdrv_process_sort 4041 11.4 8.404 9.881 8.404 9.881 make_images_data 222 9.7 0.004 0.005 8.786 9.685 hybrid_alltoall_any 227 10.6 0.541 2.572 8.085 9.646 mp_sum_l 887 5.1 5.183 8.640 5.183 8.640 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.205 7.871 mp_irecv_dv 3311 11.0 3.184 7.798 3.184 7.798 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.961 6.937 calculate_norms 2376 9.8 6.056 6.614 6.056 6.614 multiply_cannon_sync_h2d 1332 9.7 4.932 6.478 4.932 6.478 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.917 5.144 arnoldi_extremal 4 6.8 0.000 0.000 4.643 4.658 arnoldi_normal_ev 4 7.8 0.001 0.005 4.643 4.658 build_subspace 16 8.4 0.014 0.021 4.391 4.394 ls_scf_post 1 4.0 0.000 0.000 3.709 3.714 ls_scf_store_result 1 5.0 0.000 0.000 3.402 3.533 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.164 3.401 dbcsr_matrix_vector_mult_local 304 10.0 2.779 3.267 2.781 3.268 mp_allgather_i34 111 8.7 0.843 3.079 0.843 3.079 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.140 2.892 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.592 2.668 dbcsr_data_new 4174 10.1 2.116 2.417 2.116 2.417 make_images_pack 222 9.7 1.821 2.116 1.824 2.119 dbcsr_sort_data 436 11.2 1.790 2.022 1.790 2.022 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.880 1.883 rebuild_ks_matrix 3 7.3 0.000 0.000 1.867 1.870 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.867 1.870 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.476000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1790.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 2.888983E+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 0.024 0.044 92.560 92.561 qs_energies 1 2.0 0.000 0.000 92.045 92.049 ls_scf 1 3.0 0.000 0.000 90.635 90.638 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.328 75.682 ls_scf_main 1 4.0 0.000 0.000 56.562 56.566 multiply_cannon 111 7.7 0.041 0.155 52.022 56.462 multiply_cannon_loop 111 8.7 0.116 0.129 49.238 53.033 density_matrix_trs4 2 5.0 0.002 0.003 50.714 50.882 mp_waitall_1 7281 11.0 23.588 33.473 23.588 33.473 ls_scf_init_scf 1 4.0 0.000 0.000 30.400 30.402 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.211 29.292 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.854 26.869 multiply_cannon_multrec 888 9.7 12.640 15.063 21.235 24.429 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.971 23.157 make_m2s 222 7.7 0.006 0.007 16.562 17.317 make_images 222 8.7 1.581 1.858 16.524 17.276 make_images_data 222 9.7 0.004 0.004 9.622 10.788 hybrid_alltoall_any 227 10.6 0.642 2.950 9.102 10.470 dbcsr_mm_accdrv_process 3754 10.4 0.329 0.493 8.116 9.395 dbcsr_mm_accdrv_process_sort 3754 11.4 7.682 8.902 7.682 8.902 mp_sum_l 887 5.1 5.057 8.405 5.057 8.405 multiply_cannon_sync_h2d 888 9.7 6.028 7.417 6.028 7.417 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.642 7.242 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.472 7.199 mp_irecv_dv 2335 11.1 2.457 7.136 2.457 7.136 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.917 6.603 arnoldi_extremal 4 6.8 0.000 0.000 5.161 5.176 arnoldi_normal_ev 4 7.8 0.001 0.005 5.161 5.176 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.718 4.976 build_subspace 16 8.4 0.014 0.020 4.862 4.868 calculate_norms 1584 9.8 4.433 4.792 4.433 4.792 mp_allgather_i34 111 8.7 0.904 3.854 0.904 3.854 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.482 3.815 ls_scf_post 1 4.0 0.000 0.000 3.672 3.675 dbcsr_matrix_vector_mult_local 304 10.0 3.065 3.651 3.067 3.653 ls_scf_store_result 1 5.0 0.000 0.000 3.417 3.502 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.810 2.896 dbcsr_data_new 4116 9.9 2.098 2.471 2.098 2.471 make_images_sizes 222 9.7 0.000 0.000 1.095 2.234 mp_alltoall_i44 222 10.7 1.094 2.234 1.094 2.234 dbcsr_sort_data 325 11.1 1.885 2.147 1.885 2.147 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.916 1.918 rebuild_ks_matrix 3 7.3 0.000 0.000 1.897 1.899 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.897 1.899 make_images_pack 222 9.7 1.626 1.888 1.629 1.891 dbcsr_finalize 304 7.8 0.026 0.032 1.600 1.886 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.561000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2286.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 3.394220E+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 0.030 0.046 97.358 97.359 qs_energies 1 2.0 0.000 0.000 96.685 96.690 ls_scf 1 3.0 0.000 0.002 95.013 95.019 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.776 79.101 ls_scf_main 1 4.0 0.000 0.002 59.133 59.137 multiply_cannon 111 7.7 0.041 0.103 51.821 56.290 density_matrix_trs4 2 5.0 0.002 0.003 53.039 53.201 multiply_cannon_loop 111 8.7 0.152 0.166 46.775 50.014 ls_scf_init_scf 1 4.0 0.001 0.006 32.623 32.626 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.393 31.481 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.928 28.940 mp_waitall_1 6369 11.0 22.713 28.525 22.713 28.525 multiply_cannon_multrec 1332 9.7 14.235 17.358 22.181 25.540 make_m2s 222 7.7 0.006 0.008 21.134 22.533 make_images 222 8.7 3.137 3.596 21.083 22.484 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.213 17.050 make_images_data 222 9.7 0.004 0.004 11.755 13.268 hybrid_alltoall_any 227 10.6 0.795 3.766 11.109 12.894 dbcsr_mm_accdrv_process 3641 10.4 0.304 0.477 7.589 9.119 mp_sum_l 887 5.1 4.257 8.701 4.257 8.701 dbcsr_mm_accdrv_process_sort 3641 11.4 7.147 8.625 7.147 8.625 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.327 6.968 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.093 6.165 mp_irecv_dv 3229 10.9 2.068 6.070 2.068 6.070 multiply_cannon_sync_h2d 1332 9.7 5.402 5.880 5.402 5.880 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.574 5.567 arnoldi_extremal 4 6.8 0.000 0.000 5.266 5.283 arnoldi_normal_ev 4 7.8 0.001 0.004 5.266 5.283 build_subspace 16 8.4 0.014 0.020 4.933 4.940 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.523 4.697 calculate_norms 2376 9.8 4.216 4.541 4.216 4.541 mp_allgather_i34 111 8.7 2.150 4.467 2.150 4.467 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 3.636 3.953 dbcsr_matrix_vector_mult_local 304 10.0 3.248 3.763 3.250 3.765 dbcsr_sort_data 658 11.4 3.080 3.424 3.080 3.424 ls_scf_post 1 4.0 0.000 0.002 3.257 3.262 dbcsr_special_finalize 555 9.7 0.006 0.016 2.840 3.254 dbcsr_merge_single_wm 555 10.7 0.540 0.669 2.831 3.247 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.992 3.067 ls_scf_store_result 1 5.0 0.000 0.000 2.987 3.063 dbcsr_data_release 10477 10.7 1.572 2.396 1.572 2.396 dbcsr_finalize 304 7.8 0.049 0.061 1.789 1.977 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.958 1.961 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.359000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2818.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 4.830437E+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 0.037 0.058 92.634 92.635 qs_energies 1 2.0 0.000 0.000 91.898 91.903 ls_scf 1 3.0 0.000 0.000 89.948 89.952 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.600 71.805 ls_scf_main 1 4.0 0.000 0.000 57.075 57.076 multiply_cannon 111 7.7 0.089 0.150 52.868 56.062 multiply_cannon_loop 111 8.7 0.088 0.093 50.243 51.936 density_matrix_trs4 2 5.0 0.002 0.003 50.154 50.240 ls_scf_init_scf 1 4.0 0.000 0.000 29.409 29.414 mp_waitall_1 5436 11.0 24.901 28.983 24.901 28.983 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.181 28.218 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.060 26.071 multiply_cannon_multrec 444 9.7 13.715 16.035 20.798 22.177 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.104 16.161 make_m2s 222 7.7 0.005 0.005 13.802 14.802 make_images 222 8.7 2.035 2.472 13.734 14.734 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.082 13.959 hybrid_alltoall_any 227 10.6 0.803 3.846 8.296 10.082 make_images_data 222 9.7 0.003 0.004 8.532 9.740 multiply_cannon_sync_h2d 444 9.7 6.739 8.554 6.739 8.554 dbcsr_mm_accdrv_process 3003 10.4 0.368 0.412 6.783 7.908 dbcsr_mm_accdrv_process_sort 3003 11.4 6.416 7.510 6.416 7.510 arnoldi_extremal 4 6.8 0.000 0.000 5.833 5.841 arnoldi_normal_ev 4 7.8 0.002 0.005 5.833 5.841 build_subspace 16 8.4 0.015 0.020 5.434 5.442 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.445 4.730 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.203 4.388 mp_sum_l 887 5.1 2.918 4.303 2.918 4.303 dbcsr_matrix_vector_mult_local 304 10.0 3.753 4.201 3.755 4.203 mp_allgather_i34 111 8.7 1.208 3.834 1.208 3.834 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.542 3.786 mp_irecv_dv 1241 11.2 1.528 3.748 1.528 3.748 calculate_norms 792 9.8 3.601 3.708 3.601 3.708 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.063 3.514 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.453 3.514 ls_scf_post 1 4.0 0.000 0.000 3.464 3.470 make_images_sizes 222 9.7 0.000 0.000 0.878 3.396 mp_alltoall_i44 222 10.7 0.878 3.396 0.878 3.396 ls_scf_store_result 1 5.0 0.000 0.000 3.249 3.289 dbcsr_finalize 304 7.8 0.062 0.076 2.205 2.314 dbcsr_data_new 4608 9.7 1.793 2.208 1.793 2.208 dbcsr_merge_all 275 8.9 0.479 0.531 2.061 2.153 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.039 2.040 rebuild_ks_matrix 3 7.3 0.000 0.000 2.006 2.007 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.006 2.007 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.935 1.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.635000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3737.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 8.992379E+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 0.075 0.095 105.137 105.137 qs_energies 1 2.0 0.000 0.000 103.798 103.802 ls_scf 1 3.0 0.000 0.000 100.866 100.869 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.764 74.946 ls_scf_main 1 4.0 0.000 0.000 63.628 63.629 density_matrix_trs4 2 5.0 0.002 0.003 54.793 54.865 multiply_cannon 111 7.7 0.172 0.269 48.461 50.431 multiply_cannon_loop 111 8.7 0.098 0.099 45.478 46.111 ls_scf_init_scf 1 4.0 0.000 0.000 33.442 33.442 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.047 32.057 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.338 29.350 mp_waitall_1 4527 11.1 21.809 25.856 21.809 25.856 make_m2s 222 7.7 0.005 0.005 22.573 23.667 make_images 222 8.7 3.569 3.886 22.465 23.558 multiply_cannon_multrec 444 9.7 17.841 18.518 22.487 23.146 hybrid_alltoall_any 227 10.6 1.656 3.613 12.717 15.647 make_images_data 222 9.7 0.003 0.004 12.953 15.116 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.275 10.873 multiply_cannon_sync_h2d 444 9.7 8.789 8.840 8.789 8.840 arnoldi_extremal 4 6.8 0.000 0.000 7.445 7.459 arnoldi_normal_ev 4 7.8 0.003 0.009 7.445 7.459 build_subspace 16 8.4 0.026 0.037 6.895 6.904 dbcsr_matrix_vector_mult 304 9.0 0.018 0.035 5.561 5.705 dbcsr_matrix_vector_mult_local 304 10.0 5.145 5.435 5.147 5.437 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.880 5.118 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.960 5.061 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.353 4.470 4.593 dbcsr_mm_accdrv_process_sort 1814 11.4 4.135 4.267 4.135 4.267 ls_scf_post 1 4.0 0.000 0.000 3.796 3.801 make_images_sizes 222 9.7 0.000 0.000 1.490 3.695 mp_alltoall_i44 222 10.7 1.490 3.695 1.490 3.695 mp_allgather_i34 111 8.7 1.110 3.628 1.110 3.628 ls_scf_store_result 1 5.0 0.000 0.000 3.511 3.550 calculate_norms 792 9.8 3.234 3.297 3.234 3.297 dbcsr_finalize 304 7.8 0.082 0.089 3.077 3.184 dbcsr_merge_all 275 8.9 0.882 0.918 2.862 2.963 dbcsr_complete_redistribute 5 7.6 1.460 1.516 2.810 2.928 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.902 2.902 matrix_ls_to_qs 2 6.0 0.000 0.000 2.468 2.587 dbcsr_sort_data 325 11.1 2.440 2.517 2.440 2.517 dbcsr_new_transposed 4 7.5 0.242 0.253 2.315 2.336 dbcsr_data_new 6591 9.6 1.835 2.304 1.835 2.304 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.277 2.279 dbcsr_frobenius_norm 74 6.6 2.057 2.132 2.194 2.230 rebuild_ks_matrix 3 7.3 0.000 0.000 2.208 2.209 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.208 2.209 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.208 dbcsr_add_anytype 103 7.2 0.859 0.893 2.124 2.208 dbcsr_data_release 12724 10.6 1.989 2.194 1.989 2.194 mp_sum_l 887 5.1 1.317 2.111 1.317 2.111 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.137000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7129.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/728ff8f54f959648a73baf1aef5e75cb227700a9_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 588.447744E+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 4451876. 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 0.018 0.050 226.053 226.055 qs_mol_dyn_low 1 2.0 0.004 0.010 225.048 225.071 qs_forces 5 3.8 0.004 0.011 224.978 224.980 qs_energies 5 4.8 0.003 0.006 222.089 222.115 scf_env_do_scf 5 5.8 0.000 0.001 209.259 209.262 scf_env_do_scf_inner_loop 105 6.6 0.002 0.021 181.967 181.984 qs_scf_new_mos 105 7.6 0.000 0.001 142.838 143.061 qs_scf_loop_do_ot 105 8.6 0.001 0.001 142.837 143.061 ot_scf_mini 105 9.6 0.003 0.004 133.000 133.156 dbcsr_multiply_generic 1445 12.2 0.130 0.138 131.885 132.280 multiply_cannon 1445 13.2 0.274 0.284 112.714 114.708 multiply_cannon_loop 1445 14.2 2.850 2.987 110.995 112.297 velocity_verlet 4 3.0 0.002 0.007 105.708 105.709 ot_mini 105 10.6 0.001 0.001 60.223 60.370 multiply_cannon_multrec 69360 15.2 29.730 34.990 39.636 44.687 qs_ot_get_p 112 10.4 0.001 0.001 42.814 43.146 mp_waitall_1 488190 16.1 34.616 40.616 34.616 40.616 qs_ot_get_derivative 55 11.6 0.001 0.001 38.441 38.617 multiply_cannon_sync_h2d 69360 15.2 29.273 33.232 29.273 33.232 multiply_cannon_metrocomm3 69360 15.2 0.200 0.212 25.611 32.208 qs_ot_p2m_diag 40 11.0 0.020 0.031 31.804 31.911 rebuild_ks_matrix 110 8.4 0.000 0.000 28.431 28.596 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.017 28.430 28.596 cp_dbcsr_syevd 40 12.0 0.002 0.003 28.538 28.539 init_scf_loop 7 6.6 0.000 0.000 27.258 27.260 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.136 26.277 cp_fm_syevd 40 13.0 0.000 0.001 23.332 23.498 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.080 23.349 apply_single 62 13.6 0.000 0.000 23.080 23.349 prepare_preconditioner 7 7.6 0.000 0.000 22.450 22.485 make_preconditioner 7 8.6 0.000 0.000 22.450 22.485 ot_new_cg_direction 55 11.6 0.001 0.001 21.064 21.064 cp_fm_redistribute_end 40 14.0 9.295 18.537 9.301 18.540 cp_fm_syevd_base 40 14.0 9.231 18.480 9.231 18.480 qs_rho_update_rho_low 110 7.6 0.000 0.001 16.348 16.716 calculate_rho_elec 110 8.6 0.028 0.031 16.347 16.715 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.742 14.893 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.784 14.846 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.594 13.695 mp_sum_l 4764 12.2 12.291 13.240 12.291 13.240 calculate_dm_sparse 110 9.5 0.000 0.001 11.437 11.668 density_rs2pw 110 9.6 0.004 0.004 10.624 11.096 fft_wrap_pw1pw2 1425 12.5 0.019 0.027 10.507 10.802 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.484 10.576 dbcsr_mm_accdrv_process 154766 15.8 6.213 6.372 9.775 10.534 init_scf_run 5 5.8 0.000 0.001 10.228 10.229 scf_env_initial_rho_setup 5 6.8 0.001 0.002 10.228 10.228 cp_fm_cholesky_invert 7 10.6 10.163 10.171 10.163 10.171 qs_vxc_create 110 10.4 0.002 0.002 9.835 9.860 check_diag 80 13.5 8.687 8.997 9.575 9.735 fft_wrap_pw1pw2_240 915 14.0 0.199 0.229 9.222 9.418 fft3d_pb 915 15.0 2.256 2.488 8.185 8.405 sum_up_and_integrate 60 10.3 0.001 0.003 8.367 8.380 integrate_v_rspace 60 11.3 0.002 0.002 8.350 8.363 transfer_rs2pw 445 10.6 0.008 0.010 7.631 8.141 make_full_single_inverse 7 9.6 0.001 0.005 7.394 7.429 xc_rho_set_and_dset_create 110 12.4 0.071 0.077 6.961 7.202 make_m2s 2890 13.2 0.078 0.088 6.381 6.940 multiply_cannon_metrocomm1 69360 15.2 0.094 0.099 4.458 6.908 make_images 2890 14.2 0.238 0.261 6.274 6.831 xc_vxc_pw_create 60 11.3 0.036 0.042 6.567 6.596 acc_transpose_blocks 69360 15.2 0.346 0.375 6.080 6.403 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 5.778 5.794 xc_pw_derive 510 13.4 0.005 0.006 5.698 5.772 mp_alltoall_z22v 2340 16.7 5.366 5.579 5.366 5.579 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.372 5.424 calculate_first_density_matrix 1 7.0 0.000 0.014 5.394 5.420 mp_waitany 7680 13.5 4.371 5.067 4.371 5.067 potential_pw2rs 60 12.3 0.002 0.003 4.586 4.603 multiply_cannon_metrocomm4 67915 15.2 0.179 0.199 2.013 4.562 wfi_extrapolate 5 7.8 0.000 0.003 4.529 4.529 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=226.055000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.200000, yerr=3.429286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 728ff8f54f959648a73baf1aef5e75cb227700a9 Summary: empty Status: OK