=== 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: 19fdd643dd2c3455ba369758e991a67d2d67f502 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # 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: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/01 job id: 49352035 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/02 job id: 49352036 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/03 job id: 49352037 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/04 job id: 49352038 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/05 job id: 49352039 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/06 job id: 49352040 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/07 job id: 49352041 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/08 job id: 49352042 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/09 job id: 49352043 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/10 job id: 49352044 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/11 job id: 49352045 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/12 job id: 49352046 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/13 job id: 49352047 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/14 job id: 49352048 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/15 job id: 49352049 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/16 job id: 49352050 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/17 job id: 49352051 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/18 job id: 49352052 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/19 job id: 49352053 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/20 job id: 49352054 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/21 job id: 49352055 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/22 job id: 49352056 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/23 job id: 49352057 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/24 job id: 49352058 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/25 job id: 49352060 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/26 job id: 49352063 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/27 job id: 49352065 --- 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/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 134.770 134.771 farming_run 1 2.0 133.920 133.922 134.741 134.745 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.505018E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.023 115.440 115.440 qs_energies 1 2.0 0.000 0.000 114.862 115.185 mp2_main 1 3.0 0.000 0.000 112.723 113.046 mp2_gpw_main 1 4.0 0.027 0.033 111.579 111.903 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.558 92.827 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.606 54.877 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.168 40.995 45.984 get_2c_integrals 1 6.0 0.008 0.009 37.011 37.780 integrate_v_rspace 273 8.0 0.439 0.454 24.590 29.391 pw_transfer 6555 10.6 0.381 0.389 26.689 27.005 grid_integrate_task_list 273 9.0 20.506 25.768 20.506 25.768 fft_wrap_pw1pw2 5465 11.4 0.045 0.046 25.315 25.701 fft_wrap_pw1pw2_100 2178 12.4 1.081 1.255 22.877 23.258 rpa_ri_compute_en 1 5.0 0.019 0.027 18.905 19.331 compute_2c_integrals 1 7.0 0.002 0.003 19.016 19.017 cp_fm_cholesky_decompose 12 8.2 17.949 18.728 17.949 18.728 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.518 18.726 mp2_eri_2c_integrate_gpw 1 9.0 2.395 2.435 18.515 18.724 cholesky_decomp 1 7.0 0.000 0.000 16.832 17.617 fft3d_s 5443 13.4 16.087 16.320 16.110 16.342 ao_to_mo_and_store_B_mult_1 272 7.0 10.772 15.320 10.772 15.320 calculate_wavefunction 272 8.0 5.416 5.575 12.311 12.969 rpa_num_int 1 6.0 0.022 0.348 10.796 11.121 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.672 10.710 calc_mat_Q 8 8.0 0.000 0.000 9.509 9.620 contract_S_to_Q 8 9.0 0.000 0.000 8.931 9.040 calc_potential_gpw 544 9.5 0.005 0.005 8.221 8.642 parallel_gemm_fm 14 9.1 0.000 0.000 8.523 8.607 parallel_gemm_fm_cosma 14 10.1 8.523 8.607 8.523 8.607 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.026 8.278 potential_pw2rs 545 10.0 0.107 0.109 7.439 8.116 create_integ_mat 1 6.0 0.022 0.027 7.741 7.742 collocate_single_gaussian 272 10.0 0.039 0.041 7.281 7.581 array2fm 1 7.0 0.000 0.000 6.659 7.159 pw_scatter_s 2720 13.7 4.337 4.563 4.337 4.563 pw_gather_s 2722 13.2 3.408 3.750 3.408 3.750 array2fm_buffer_send 1 8.0 2.969 3.113 2.969 3.113 pw_poisson_solve 545 10.5 1.113 1.171 2.190 2.311 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.903161, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2821.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.035 426.287 426.289 farming_run 1 2.0 425.273 425.277 426.254 426.257 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.237385E+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 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 217.321 217.322 qs_energies 1 2.0 0.000 0.000 217.084 217.107 scf_env_do_scf 1 3.0 0.000 0.000 114.475 114.475 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.576 113.583 rebuild_ks_matrix 4 6.0 0.000 0.000 113.575 113.582 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.575 113.582 hfx_ks_matrix 4 8.0 0.001 0.001 113.230 113.235 integrate_four_center 4 9.0 0.153 0.472 113.230 113.235 integrate_four_center_main 4 10.0 0.112 0.537 102.178 104.854 integrate_four_center_bin 261 11.0 102.065 104.772 102.065 104.772 mp2_main 1 3.0 0.000 0.000 102.322 102.346 mp2_gpw_main 1 4.0 0.049 0.078 101.479 101.507 init_scf_loop 1 4.0 0.000 0.000 96.397 96.397 mp2_ri_gpw_compute_in 1 5.0 0.066 0.073 74.311 75.619 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.072 55.379 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 41.556 46.538 integrate_v_rspace 95 8.0 0.397 0.571 28.005 32.810 pw_transfer 2240 10.6 0.146 0.173 29.460 29.866 mp2_ri_gpw_compute_en 1 5.0 0.061 0.087 26.997 28.916 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.483 28.863 grid_integrate_task_list 95 9.0 23.427 28.436 23.427 28.436 ao_to_mo_and_store_B_mult_1 91 7.0 10.844 26.699 10.844 26.699 fft_wrap_pw1pw2_100 730 12.4 1.254 1.489 26.244 26.618 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.880 2.025 25.038 25.049 get_2c_integrals 1 6.0 0.000 0.000 20.153 20.175 compute_2c_integrals 1 7.0 0.003 0.004 19.130 19.135 compute_2c_integrals_loop_lm 1 8.0 0.003 0.008 18.636 19.001 mp2_eri_2c_integrate_gpw 1 9.0 1.739 1.879 18.633 18.993 fft3d_s 1823 13.4 18.479 18.839 18.493 18.852 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.077 18.077 calculate_wavefunction 91 8.0 2.028 2.056 9.640 9.833 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.577 8.793 9.372 potential_pw2rs 186 10.0 0.033 0.034 8.381 8.961 local_gemm 172 8.0 8.238 8.798 8.238 8.798 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.103 8.496 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.516 7.970 8.234 calc_potential_gpw 182 9.5 0.002 0.002 7.890 8.135 collocate_single_gaussian 91 10.0 0.017 0.020 7.719 7.949 mp_sync 37 10.5 3.025 7.217 3.025 7.217 integrate_four_center_load 4 10.0 0.000 0.000 6.756 6.759 hfx_load_balance 1 11.0 0.000 0.000 6.755 6.759 mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.428 6.349 6.428 mp_sendrecv_dm3 2068 8.0 6.005 6.255 6.005 6.255 pw_gather_s 912 13.2 4.493 4.960 4.493 4.960 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.469022, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.722688E+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 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 0.025 0.053 54.663 54.666 qs_mol_dyn_low 1 2.0 0.003 0.006 54.360 54.372 qs_forces 11 3.9 0.003 0.008 54.261 54.262 qs_energies 11 4.9 0.002 0.007 52.763 52.775 scf_env_do_scf 11 5.9 0.000 0.001 46.508 46.509 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.354 44.354 qs_scf_new_mos 108 7.5 0.000 0.001 34.463 34.760 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.463 34.760 dbcsr_multiply_generic 2286 12.5 0.095 0.098 33.845 34.486 ot_scf_mini 108 9.5 0.002 0.004 32.798 32.967 multiply_cannon 2286 13.5 0.183 0.194 26.227 27.666 multiply_cannon_loop 2286 14.5 1.830 1.938 25.576 26.991 velocity_verlet 10 3.0 0.002 0.003 26.861 26.862 ot_mini 108 10.5 0.049 0.385 20.133 20.394 qs_ot_get_derivative 108 11.5 0.001 0.001 16.565 16.754 mp_waitall_1 245248 16.5 8.466 15.207 8.466 15.207 multiply_cannon_metrocomm3 54864 15.5 0.072 0.079 6.085 13.503 multiply_cannon_multrec 54864 15.5 3.632 5.691 7.614 11.026 qs_ot_get_p 119 10.4 0.001 0.001 8.154 8.417 rebuild_ks_matrix 119 8.3 0.000 0.000 7.829 7.996 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.016 7.828 7.996 mp_sum_l 7287 12.8 5.689 7.365 5.689 7.365 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.886 7.041 multiply_cannon_sync_h2d 54864 15.5 5.140 6.638 5.140 6.638 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.766 6.225 dbcsr_mm_accdrv_process 76910 16.1 1.837 2.894 3.896 5.581 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.345 5.461 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.163 5.190 init_scf_run 11 5.9 0.000 0.001 4.964 4.964 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.964 4.964 sum_up_and_integrate 119 10.3 0.001 0.003 4.423 4.433 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.428 4.429 integrate_v_rspace 119 11.3 0.002 0.003 4.412 4.424 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.228 4.228 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.072 4.221 calculate_rho_elec 119 8.7 0.011 0.016 4.072 4.220 cp_fm_redistribute_end 50 14.0 2.156 4.203 2.164 4.206 cp_fm_diag_elpa_base 50 14.0 2.037 4.103 2.041 4.109 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.371 3.651 apply_single 119 13.6 0.000 0.000 3.371 3.651 ot_diis_step 108 11.5 0.018 0.105 3.251 3.300 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 1.762 3.094 calculate_dm_sparse 119 9.5 0.000 0.000 2.882 3.049 acc_transpose_blocks 54864 15.5 0.230 0.254 2.222 2.734 jit_kernel_multiply 13 15.8 1.997 2.611 1.997 2.611 calculate_first_density_matrix 1 7.0 0.006 0.052 2.511 2.517 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.328 2.392 wfi_extrapolate 11 7.9 0.025 0.197 2.379 2.379 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.264 2.272 density_rs2pw 119 9.7 0.004 0.004 2.081 2.167 init_scf_loop 11 6.9 0.001 0.008 2.137 2.139 grid_integrate_task_list 119 12.3 2.024 2.135 2.024 2.135 mp_sum_d 4135 12.0 1.502 2.118 1.502 2.118 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.886 1.942 potential_pw2rs 119 12.3 0.004 0.004 1.789 1.801 pw_transfer 1439 11.6 0.051 0.056 1.628 1.701 make_m2s 4572 13.5 0.053 0.055 1.614 1.665 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.553 1.627 make_images 4572 14.5 0.133 0.139 1.533 1.582 mp_alltoall_d11v 2130 13.8 1.339 1.546 1.339 1.546 acc_transpose_blocks_sync 164592 16.5 1.215 1.450 1.215 1.450 mp_waitany 12084 13.8 1.251 1.425 1.251 1.425 grid_collocate_task_list 119 9.7 1.344 1.406 1.344 1.406 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.375 1.406 transfer_rs2pw 487 10.6 0.005 0.006 1.329 1.404 fft3d_ps 1201 14.6 0.368 0.474 1.268 1.339 transfer_pw2rs 487 13.2 0.006 0.006 1.300 1.307 fft_wrap_pw1pw2_140 487 13.2 0.141 0.155 1.207 1.283 dbcsr_dot_sd 1205 11.9 0.048 0.060 0.841 1.239 mp_alltoall_i22 627 13.8 0.831 1.126 0.831 1.126 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.666000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.156608E+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 1228125. 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 0.011 0.031 39.795 39.796 qs_mol_dyn_low 1 2.0 0.003 0.007 39.351 39.358 qs_forces 11 3.9 0.017 0.045 39.288 39.291 qs_energies 11 4.9 0.003 0.004 37.557 37.562 scf_env_do_scf 11 5.9 0.026 0.102 32.214 32.215 scf_env_do_scf_inner_loop 108 6.5 0.006 0.016 29.681 29.681 dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.842 23.175 qs_scf_new_mos 108 7.5 0.001 0.001 21.142 21.374 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.141 21.373 ot_scf_mini 108 9.5 0.002 0.003 20.225 20.396 multiply_cannon 2286 13.5 0.207 0.215 17.401 19.302 velocity_verlet 10 3.0 0.001 0.001 18.217 18.218 multiply_cannon_loop 2286 14.5 1.191 1.253 16.261 17.728 ot_mini 108 10.5 0.001 0.001 12.754 12.992 mp_waitall_1 200699 16.5 5.700 10.963 5.700 10.963 qs_ot_get_derivative 108 11.5 0.001 0.001 10.392 10.565 multiply_cannon_metrocomm3 27432 15.5 0.071 0.076 4.273 9.734 multiply_cannon_multrec 27432 15.5 1.860 4.176 6.494 9.521 rebuild_ks_matrix 119 8.3 0.000 0.001 6.735 6.870 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.735 6.870 dbcsr_mm_accdrv_process 47894 16.0 3.702 6.013 4.556 6.805 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.905 6.027 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.854 4.953 qs_ot_get_p 119 10.4 0.001 0.001 4.558 4.778 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.350 4.499 apply_single 119 13.6 0.000 0.000 3.350 4.499 mp_sum_l 7287 12.8 2.376 4.322 2.376 4.322 init_scf_run 11 5.9 0.000 0.001 4.055 4.055 scf_env_initial_rho_setup 11 6.9 0.002 0.003 4.054 4.055 sum_up_and_integrate 119 10.3 0.001 0.002 3.672 3.679 integrate_v_rspace 119 11.3 0.002 0.004 3.658 3.665 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.573 3.602 calculate_rho_elec 119 8.7 0.021 0.024 3.573 3.601 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.937 2.955 make_m2s 4572 13.5 0.052 0.054 2.611 2.947 make_images 4572 14.5 0.205 0.245 2.523 2.861 calculate_first_density_matrix 1 7.0 0.000 0.001 2.550 2.552 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.544 2.545 init_scf_loop 11 6.9 0.000 0.000 2.488 2.514 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.313 2.399 jit_kernel_multiply 10 16.5 0.795 2.358 0.795 2.358 ot_diis_step 108 11.5 0.011 0.011 2.313 2.314 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.235 2.236 calculate_dm_sparse 119 9.5 0.000 0.001 2.157 2.233 multiply_cannon_sync_h2d 27432 15.5 1.697 2.229 1.697 2.229 cp_fm_redistribute_end 50 14.0 1.133 2.212 1.136 2.214 cp_fm_diag_elpa_base 50 14.0 1.047 2.121 1.074 2.160 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.036 2.038 acc_transpose_blocks 27432 15.5 0.114 0.119 1.642 2.015 grid_integrate_task_list 119 12.3 1.840 1.962 1.840 1.962 density_rs2pw 119 9.7 0.004 0.004 1.871 1.948 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.821 1.865 pw_transfer 1439 11.6 0.065 0.069 1.811 1.842 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.720 1.751 make_images_data 4572 15.5 0.048 0.055 1.245 1.603 prepare_preconditioner 11 7.9 0.000 0.000 1.497 1.523 make_preconditioner 11 8.9 0.000 0.000 1.497 1.523 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.107 1.482 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.396 1.455 wfi_extrapolate 11 7.9 0.001 0.001 1.447 1.447 potential_pw2rs 119 12.3 0.006 0.007 1.417 1.423 mp_alltoall_d11v 2130 13.8 1.193 1.419 1.193 1.419 fft_wrap_pw1pw2_140 487 13.2 0.160 0.169 1.374 1.404 fft3d_ps 1201 14.6 0.517 0.571 1.356 1.383 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.351 1.359 grid_collocate_task_list 119 9.7 1.290 1.350 1.290 1.350 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.192 1.240 transfer_rs2pw 487 10.6 0.005 0.005 1.126 1.224 mp_sum_d 4135 12.0 0.535 1.018 0.535 1.018 qs_energies_init_hamiltonians 11 5.9 0.002 0.012 1.014 1.016 mp_allgather_i34 2286 14.5 0.564 0.974 0.564 0.974 acc_transpose_blocks_sync 82296 16.5 0.818 0.945 0.818 0.945 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.684 0.930 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.888 0.901 transfer_pw2rs 487 13.2 0.005 0.005 0.886 0.890 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.796000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.181818, yerr=1.849726 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 519.872512E+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 0.010 0.101 34.187 34.258 qs_mol_dyn_low 1 2.0 0.003 0.003 33.481 33.489 qs_forces 11 3.9 0.002 0.003 31.822 31.823 qs_energies 11 4.9 0.002 0.002 30.286 30.288 scf_env_do_scf 11 5.9 0.000 0.001 25.531 25.531 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 23.138 23.139 dbcsr_multiply_generic 2286 12.5 0.098 0.099 17.171 17.241 velocity_verlet 10 3.0 0.001 0.002 16.503 16.555 qs_scf_new_mos 108 7.5 0.001 0.001 15.566 15.578 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.565 15.578 ot_scf_mini 108 9.5 0.002 0.002 14.812 14.822 multiply_cannon 2286 13.5 0.193 0.197 13.861 14.547 multiply_cannon_loop 2286 14.5 0.857 0.915 13.100 13.805 ot_mini 108 10.5 0.001 0.001 9.318 9.331 qs_ot_get_derivative 108 11.5 0.001 0.001 7.838 7.849 multiply_cannon_multrec 18288 15.5 1.933 3.013 6.991 7.497 rebuild_ks_matrix 119 8.3 0.000 0.000 5.906 5.922 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 5.905 5.922 dbcsr_mm_accdrv_process 38222 16.0 4.889 5.644 4.966 5.710 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.202 5.217 mp_waitall_1 158411 16.6 2.687 3.850 2.687 3.850 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.840 3.563 init_scf_run 11 5.9 0.000 0.001 3.507 3.507 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.507 3.507 sum_up_and_integrate 119 10.3 0.001 0.001 3.491 3.497 integrate_v_rspace 119 11.3 0.002 0.003 3.478 3.485 qs_ot_get_p 119 10.4 0.001 0.001 3.284 3.309 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.210 3.217 calculate_rho_elec 119 8.7 0.031 0.031 3.210 3.216 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.121 2.489 apply_single 119 13.6 0.000 0.000 2.121 2.489 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.410 2.398 init_scf_loop 11 6.9 0.000 0.000 2.377 2.377 calculate_first_density_matrix 1 7.0 0.000 0.000 2.305 2.307 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.186 2.191 grid_integrate_task_list 119 12.3 1.803 1.936 1.803 1.936 make_m2s 4572 13.5 0.044 0.045 1.770 1.917 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.892 1.893 density_rs2pw 119 9.7 0.004 0.004 1.780 1.856 calculate_dm_sparse 119 9.5 0.000 0.001 1.841 1.852 make_images 4572 14.5 0.192 0.204 1.685 1.830 pw_transfer 1439 11.6 0.065 0.068 1.802 1.810 acc_transpose_blocks 18288 15.5 0.080 0.083 1.694 1.768 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.729 1.731 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.709 1.719 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.692 1.696 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.651 1.663 cp_fm_diag_elpa_base 50 14.0 1.628 1.641 1.650 1.661 mp_sum_dm 438 4.9 1.607 1.661 1.607 1.661 md_write_output 11 3.9 0.052 1.636 0.053 1.649 md_output 10 3.0 0.000 0.000 0.054 1.648 update_particle_set 20 4.0 0.000 0.000 1.593 1.644 prepare_preconditioner 11 7.9 0.000 0.000 1.612 1.614 make_preconditioner 11 8.9 0.000 0.000 1.612 1.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.569 1.576 mp_sum_l 7287 12.8 1.145 1.568 1.145 1.568 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.472 1.553 ot_diis_step 108 11.5 0.011 0.011 1.466 1.466 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.385 1.395 grid_collocate_task_list 119 9.7 1.233 1.303 1.233 1.303 potential_pw2rs 119 12.3 0.007 0.009 1.295 1.299 fft3d_ps 1201 14.6 0.525 0.547 1.278 1.288 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.186 multiply_cannon_sync_h2d 18288 15.5 1.052 1.171 1.052 1.171 wfi_extrapolate 11 7.9 0.001 0.001 1.150 1.150 transfer_rs2pw 487 10.6 0.005 0.005 1.001 1.100 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.027 1.028 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.935 0.952 make_images_data 4572 15.5 0.048 0.052 0.762 0.915 acc_transpose_blocks_kernels 18288 16.5 0.216 0.226 0.855 0.868 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.662 0.850 mp_alltoall_d11v 2130 13.8 0.642 0.845 0.642 0.845 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.573 0.837 acc_transpose_blocks_sync 54864 16.5 0.739 0.806 0.739 0.806 transfer_pw2rs 487 13.2 0.004 0.004 0.781 0.783 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.772 0.774 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.676 0.741 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.258000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.636364, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 556.646400E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 37.230 37.231 qs_mol_dyn_low 1 2.0 0.003 0.003 37.049 37.056 qs_forces 11 3.9 0.002 0.003 36.786 36.788 qs_energies 11 4.9 0.002 0.002 35.072 35.077 scf_env_do_scf 11 5.9 0.000 0.001 29.387 29.388 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.996 25.996 dbcsr_multiply_generic 2286 12.5 0.101 0.105 20.048 20.186 velocity_verlet 10 3.0 0.001 0.002 18.695 18.705 qs_scf_new_mos 108 7.5 0.001 0.001 17.925 17.986 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.924 17.985 multiply_cannon 2286 13.5 0.217 0.226 16.292 17.035 ot_scf_mini 108 9.5 0.002 0.003 16.891 16.952 multiply_cannon_loop 2286 14.5 1.508 1.582 15.340 15.979 ot_mini 108 10.5 0.001 0.001 10.347 10.411 multiply_cannon_multrec 27432 15.5 2.452 3.142 8.989 9.323 qs_ot_get_derivative 108 11.5 0.001 0.001 8.476 8.537 dbcsr_mm_accdrv_process 47916 15.9 5.996 7.378 6.437 7.779 rebuild_ks_matrix 119 8.3 0.000 0.000 6.307 6.359 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.307 6.359 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.585 5.630 init_scf_run 11 5.9 0.000 0.001 3.902 3.903 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.902 3.902 qs_ot_get_p 119 10.4 0.001 0.001 3.694 3.775 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.134 3.522 sum_up_and_integrate 119 10.3 0.001 0.001 3.494 3.504 integrate_v_rspace 119 11.3 0.003 0.003 3.483 3.493 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.376 3.415 calculate_rho_elec 119 8.7 0.040 0.046 3.375 3.414 init_scf_loop 11 6.9 0.000 0.000 3.371 3.371 acc_transpose_blocks 27432 15.5 0.119 0.123 2.624 2.790 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.116 2.661 apply_single 119 13.6 0.000 0.000 2.116 2.661 prepare_preconditioner 11 7.9 0.000 0.000 2.537 2.544 make_preconditioner 11 8.9 0.000 0.000 2.537 2.544 calculate_first_density_matrix 1 7.0 0.000 0.000 2.472 2.474 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.148 2.470 make_m2s 4572 13.5 0.054 0.056 2.306 2.395 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.346 2.376 make_images 4572 14.5 0.273 0.334 2.198 2.284 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.260 2.271 mp_waitall_1 137007 16.6 1.784 2.260 1.784 2.260 calculate_dm_sparse 119 9.5 0.000 0.000 2.142 2.195 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.079 2.080 pw_transfer 1439 11.6 0.065 0.069 1.943 1.979 density_rs2pw 119 9.7 0.004 0.004 1.842 1.954 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.876 1.892 grid_integrate_task_list 119 12.3 1.832 1.891 1.832 1.891 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.851 1.890 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.855 1.856 ot_diis_step 108 11.5 0.012 0.012 1.829 1.829 mp_sum_l 7287 12.8 1.017 1.689 1.017 1.689 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.599 1.608 cp_fm_diag_elpa_base 50 14.0 1.565 1.582 1.596 1.605 fft_wrap_pw1pw2_140 487 13.2 0.246 0.259 1.513 1.554 acc_transpose_blocks_sync 82296 16.5 1.395 1.529 1.395 1.529 qs_energies_init_hamiltonians 11 5.9 0.105 0.106 1.518 1.519 fft3d_ps 1201 14.6 0.554 0.604 1.371 1.395 wfi_extrapolate 11 7.9 0.001 0.001 1.375 1.375 grid_collocate_task_list 119 9.7 1.249 1.349 1.249 1.349 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.293 1.313 potential_pw2rs 119 12.3 0.009 0.010 1.302 1.305 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.802 1.293 jit_kernel_multiply 7 16.0 0.376 1.292 0.376 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.239 1.250 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 1.082 1.158 cp_fm_upper_to_full 72 14.2 0.810 1.150 0.810 1.150 dbcsr_complete_redistribute 329 12.2 0.139 0.168 0.803 1.081 transfer_rs2pw 487 10.6 0.004 0.005 0.936 1.051 make_images_data 4572 15.5 0.048 0.052 0.861 0.965 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.915 0.946 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.746 0.903 jit_kernel_transpose 5 15.6 0.813 0.892 0.813 0.892 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.875 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.588 0.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.817 mp_alltoall_d11v 2130 13.8 0.735 0.800 0.735 0.800 cp_fm_cholesky_invert 11 10.9 0.743 0.746 0.743 0.746 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.231000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.818182, yerr=3.352562 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 624.443392E+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 0.023 0.046 29.464 29.466 qs_mol_dyn_low 1 2.0 0.003 0.003 29.264 29.285 qs_forces 11 3.9 0.002 0.003 29.114 29.115 qs_energies 11 4.9 0.002 0.002 27.400 27.402 scf_env_do_scf 11 5.9 0.000 0.001 22.711 22.711 scf_env_do_scf_inner_loop 108 6.5 0.013 0.018 19.760 19.761 velocity_verlet 10 3.0 0.002 0.002 14.937 14.946 dbcsr_multiply_generic 2286 12.5 0.095 0.101 13.211 13.328 qs_scf_new_mos 108 7.5 0.001 0.001 12.041 12.083 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.040 12.082 ot_scf_mini 108 9.5 0.002 0.002 11.331 11.369 multiply_cannon 2286 13.5 0.223 0.229 10.586 10.969 multiply_cannon_loop 2286 14.5 0.640 0.670 9.656 9.878 ot_mini 108 10.5 0.001 0.001 6.571 6.614 multiply_cannon_multrec 9144 15.5 1.682 1.875 6.038 6.294 rebuild_ks_matrix 119 8.3 0.000 0.000 5.792 5.812 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.791 5.811 qs_ot_get_derivative 108 11.5 0.001 0.001 5.267 5.305 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.158 5.177 dbcsr_mm_accdrv_process 12550 15.8 3.533 4.248 4.246 4.307 sum_up_and_integrate 119 10.3 0.001 0.001 3.462 3.466 integrate_v_rspace 119 11.3 0.003 0.003 3.452 3.456 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.381 3.388 calculate_rho_elec 119 8.7 0.060 0.061 3.381 3.388 qs_ot_get_p 119 10.4 0.001 0.001 3.321 3.354 init_scf_run 11 5.9 0.000 0.001 3.246 3.246 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.246 3.246 init_scf_loop 11 6.9 0.000 0.000 2.930 2.931 calculate_first_density_matrix 1 7.0 0.000 0.000 2.090 2.091 mp_waitall_1 115863 16.7 1.515 2.065 1.515 2.065 pw_transfer 1439 11.6 0.066 0.068 2.000 2.008 make_m2s 4572 13.5 0.034 0.035 1.839 1.994 grid_integrate_task_list 119 12.3 1.870 1.939 1.870 1.939 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.906 1.917 make_images 4572 14.5 0.268 0.298 1.750 1.904 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.855 1.858 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.823 1.855 density_rs2pw 119 9.7 0.003 0.004 1.757 1.845 calculate_dm_sparse 119 9.5 0.000 0.000 1.740 1.760 prepare_preconditioner 11 7.9 0.000 0.000 1.739 1.743 make_preconditioner 11 8.9 0.000 0.000 1.739 1.743 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.625 1.650 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.610 1.611 fft_wrap_pw1pw2_140 487 13.2 0.323 0.332 1.565 1.578 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.563 1.565 acc_transpose_blocks 9144 15.5 0.042 0.043 1.430 1.484 jit_kernel_multiply 8 15.6 0.674 1.428 0.674 1.428 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.386 1.393 grid_collocate_task_list 119 9.7 1.297 1.375 1.297 1.375 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.351 1.363 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.328 1.336 cp_fm_diag_elpa_base 50 14.0 1.301 1.319 1.327 1.335 fft3d_ps 1201 14.6 0.559 0.570 1.320 1.335 ot_diis_step 108 11.5 0.013 0.013 1.290 1.290 potential_pw2rs 119 12.3 0.010 0.011 1.265 1.267 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.232 1.259 apply_single 119 13.6 0.000 0.000 1.232 1.258 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.224 1.225 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.128 1.132 wfi_extrapolate 11 7.9 0.001 0.001 1.105 1.105 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.794 1.015 make_images_data 4572 15.5 0.042 0.046 0.809 0.976 mp_alltoall_d11v 2130 13.8 0.812 0.965 0.812 0.965 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.929 arnoldi_extremal 119 11.4 0.002 0.002 0.904 0.925 arnoldi_normal_ev 119 12.4 0.002 0.002 0.902 0.923 transfer_rs2pw 487 10.6 0.004 0.005 0.819 0.895 cp_fm_cholesky_invert 11 10.9 0.877 0.881 0.877 0.881 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.834 0.840 acc_transpose_blocks_sync 27432 16.5 0.720 0.764 0.720 0.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.756 0.759 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.674 0.721 mp_sum_d 4133 12.0 0.312 0.717 0.312 0.717 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.398 0.716 dbcsr_create_new 17702 14.7 0.514 0.574 0.642 0.707 mp_allgather_i34 2286 14.5 0.248 0.703 0.248 0.703 transfer_pw2rs 487 13.2 0.003 0.004 0.686 0.688 mp_alltoall_z22v 1201 16.6 0.635 0.674 0.635 0.674 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.653 0.662 ot_scf_init 11 7.9 0.001 0.001 0.637 0.639 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.466000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.818182, yerr=7.030042 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 756.572160E+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 0.484 0.504 43.738 43.740 qs_mol_dyn_low 1 2.0 0.003 0.003 43.037 43.046 qs_forces 11 3.9 0.002 0.003 42.103 42.104 qs_energies 11 4.9 0.002 0.002 40.134 40.137 scf_env_do_scf 11 5.9 0.001 0.001 34.435 34.436 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.752 26.753 velocity_verlet 10 3.0 0.002 0.002 24.336 24.451 dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.313 19.510 qs_scf_new_mos 108 7.5 0.001 0.001 17.531 17.625 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.530 17.624 multiply_cannon 2286 13.5 0.297 0.302 15.559 16.485 ot_scf_mini 108 9.5 0.002 0.002 16.363 16.459 multiply_cannon_loop 2286 14.5 0.869 0.890 14.328 15.284 ot_mini 108 10.5 0.001 0.001 10.206 10.321 multiply_cannon_multrec 9144 15.5 3.681 5.034 9.112 9.366 qs_ot_get_derivative 108 11.5 0.001 0.001 8.174 8.270 init_scf_loop 11 6.9 0.000 0.000 7.657 7.660 rebuild_ks_matrix 119 8.3 0.000 0.000 6.969 7.111 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.969 7.111 prepare_preconditioner 11 7.9 0.000 0.000 6.725 6.738 make_preconditioner 11 8.9 0.000 0.000 6.725 6.738 dbcsr_mm_accdrv_process 12550 15.8 4.428 6.198 5.298 6.622 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.290 6.617 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.275 6.404 cp_fm_upper_to_full 72 14.2 3.173 4.549 3.173 4.549 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.009 4.074 calculate_rho_elec 119 8.7 0.118 0.121 4.008 4.073 sum_up_and_integrate 119 10.3 0.001 0.001 3.695 3.702 integrate_v_rspace 119 11.3 0.003 0.004 3.685 3.691 init_scf_run 11 5.9 0.000 0.001 3.656 3.657 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.656 3.657 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.089 3.473 mp_waitall_1 94719 16.7 2.291 3.416 2.291 3.416 qs_ot_get_p 119 10.4 0.001 0.001 3.261 3.399 dbcsr_complete_redistribute 329 12.2 0.289 0.296 1.953 2.759 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.163 2.552 apply_single 119 13.6 0.000 0.000 2.163 2.552 pw_transfer 1439 11.6 0.068 0.069 2.526 2.532 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.445 2.486 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.657 2.469 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.428 2.433 make_m2s 4572 13.5 0.037 0.038 2.257 2.397 calculate_dm_sparse 119 9.5 0.000 0.000 2.300 2.356 make_images 4572 14.5 0.354 0.388 2.137 2.277 mp_alltoall_i22 627 13.8 1.402 2.254 1.402 2.254 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.429 2.233 calculate_first_density_matrix 1 7.0 0.000 0.000 2.162 2.224 grid_integrate_task_list 119 12.3 2.068 2.093 2.068 2.093 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.027 2.078 acc_transpose_blocks 9144 15.5 0.044 0.044 1.936 2.073 fft_wrap_pw1pw2_140 487 13.2 0.576 0.581 2.063 2.069 ot_diis_step 108 11.5 0.014 0.014 2.005 2.005 density_rs2pw 119 9.7 0.003 0.004 1.978 1.988 qs_ot_p2m_diag 50 11.0 0.042 0.042 1.924 1.926 mp_sum_l 7287 12.8 0.948 1.821 0.948 1.821 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.788 1.788 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.763 1.764 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.541 1.584 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.574 1.575 fft3d_ps 1201 14.6 0.594 0.603 1.524 1.528 grid_collocate_task_list 119 9.7 1.514 1.526 1.514 1.526 cp_fm_cholesky_invert 11 10.9 1.375 1.378 1.375 1.378 wfi_extrapolate 11 7.9 0.001 0.001 1.371 1.371 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.294 1.351 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.300 1.320 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.298 1.298 cp_fm_diag_elpa_base 50 14.0 1.153 1.204 1.296 1.297 mp_alltoall_d11v 2130 13.8 1.196 1.277 1.196 1.277 potential_pw2rs 119 12.3 0.014 0.014 1.231 1.232 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.021 1.224 jit_kernel_multiply 6 15.8 0.841 1.199 0.841 1.199 acc_transpose_blocks_sync 27432 16.5 1.114 1.154 1.114 1.154 make_images_data 4572 15.5 0.046 0.049 0.933 1.108 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.089 1.103 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.996 1.017 mp_sum_dm 438 4.9 0.822 0.951 0.822 0.951 qs_create_task_list 11 7.9 0.002 0.003 0.930 0.943 generate_qs_task_list 11 8.9 0.366 0.386 0.928 0.940 md_write_output 11 3.9 0.114 0.908 0.117 0.922 md_output 10 3.0 0.000 0.000 0.117 0.920 update_particle_set 20 4.0 0.000 0.000 0.803 0.918 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.904 0.917 acc_transpose_blocks_kernels 9144 16.5 0.120 0.121 0.763 0.879 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.740000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=711.454545, yerr=12.637345 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 500.031488E+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 1171681. 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 0.075 0.179 82.169 82.171 qs_mol_dyn_low 1 2.0 0.003 0.003 81.396 81.724 qs_forces 11 3.9 0.003 0.003 81.325 81.326 qs_energies 11 4.9 0.002 0.003 78.486 78.502 scf_env_do_scf 11 5.9 0.001 0.001 69.503 69.505 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 64.117 64.117 dbcsr_multiply_generic 2055 12.4 0.110 0.112 51.101 51.307 qs_scf_new_mos 99 7.5 0.001 0.001 47.285 47.410 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.285 47.409 ot_scf_mini 99 9.5 0.002 0.002 44.871 44.979 multiply_cannon 2055 13.4 0.178 0.182 42.592 43.397 velocity_verlet 10 3.0 0.001 0.002 43.091 43.092 multiply_cannon_loop 2055 14.4 1.790 1.823 41.643 42.434 ot_mini 99 10.5 0.001 0.001 26.713 26.836 qs_ot_get_derivative 99 11.5 0.001 0.001 19.915 20.039 multiply_cannon_multrec 49320 15.4 11.398 11.986 17.375 18.089 rebuild_ks_matrix 110 8.3 0.000 0.000 14.390 14.529 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.389 14.528 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.613 12.738 mp_waitall_1 220248 16.4 10.824 11.861 10.824 11.861 multiply_cannon_sync_h2d 49320 15.4 9.570 10.071 9.570 10.071 qs_ot_get_p 110 10.4 0.001 0.001 9.699 9.843 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.708 8.282 multiply_cannon_metrocomm3 49320 15.4 0.082 0.086 6.598 7.689 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.210 7.686 apply_single 110 13.6 0.000 0.001 7.210 7.686 init_scf_run 11 5.9 0.000 0.001 6.955 6.955 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.955 6.955 sum_up_and_integrate 110 10.3 0.002 0.003 6.929 6.943 integrate_v_rspace 110 11.3 0.003 0.003 6.903 6.923 ot_diis_step 99 11.5 0.006 0.006 6.571 6.572 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.526 6.552 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.193 6.324 calculate_rho_elec 110 8.6 0.021 0.024 6.193 6.323 dbcsr_mm_accdrv_process 87628 16.1 3.038 3.114 5.849 6.095 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.646 5.646 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.348 5.427 init_scf_loop 11 6.9 0.000 0.000 5.360 5.360 mp_sum_l 6594 12.7 4.295 5.119 4.295 5.119 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.083 5.104 cp_fm_diag_elpa_base 48 14.0 5.070 5.092 5.081 5.102 wfi_extrapolate 11 7.9 0.001 0.001 3.993 3.993 make_m2s 4110 13.4 0.060 0.065 3.830 3.967 make_images 4110 14.4 0.177 0.190 3.735 3.876 calculate_dm_sparse 110 9.5 0.001 0.001 3.777 3.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.508 3.512 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.425 3.464 grid_integrate_task_list 110 12.3 3.267 3.438 3.267 3.438 density_rs2pw 110 9.6 0.004 0.005 3.243 3.399 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.187 3.253 prepare_preconditioner 11 7.9 0.000 0.000 3.204 3.228 make_preconditioner 11 8.9 0.000 0.000 3.204 3.228 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.183 3.223 pw_transfer 1331 11.6 0.055 0.065 2.985 3.066 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.006 3.053 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.897 2.981 calculate_first_density_matrix 1 7.0 0.000 0.001 2.861 2.869 acc_transpose_blocks 49320 15.4 0.213 0.223 2.567 2.624 fft_wrap_pw1pw2_140 451 13.1 0.390 0.428 2.494 2.582 potential_pw2rs 110 12.3 0.005 0.006 2.539 2.553 jit_kernel_multiply 13 15.9 2.532 2.550 2.532 2.550 mp_alltoall_d11v 2046 13.8 1.980 2.423 1.980 2.423 grid_collocate_task_list 110 9.6 2.162 2.296 2.162 2.296 fft3d_ps 1111 14.6 0.793 0.881 2.192 2.244 mp_waitany 14300 13.8 1.811 2.049 1.811 2.049 transfer_rs2pw 451 10.6 0.005 0.006 1.831 1.961 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.907 1.926 make_images_data 4110 15.4 0.044 0.047 1.743 1.878 mp_sum_d 3889 11.9 1.360 1.867 1.360 1.867 hybrid_alltoall_any 4261 16.3 0.084 0.484 1.506 1.813 cp_fm_cholesky_invert 11 10.9 1.792 1.795 1.792 1.795 transfer_pw2rs 451 13.1 0.006 0.007 1.730 1.737 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.638 1.671 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.171000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.181818, yerr=2.036851 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 593.969152E+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 2713553. 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 0.008 0.029 69.080 69.081 qs_mol_dyn_low 1 2.0 0.003 0.003 68.874 68.884 qs_forces 11 3.9 0.003 0.003 68.809 68.809 qs_energies 11 4.9 0.002 0.003 65.486 65.488 scf_env_do_scf 11 5.9 0.000 0.001 56.826 56.829 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.229 49.230 dbcsr_multiply_generic 2055 12.4 0.118 0.123 38.257 38.471 velocity_verlet 10 3.0 0.001 0.002 35.866 35.867 qs_scf_new_mos 99 7.5 0.001 0.001 33.451 33.586 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.450 33.585 multiply_cannon 2055 13.4 0.223 0.242 31.701 32.887 ot_scf_mini 99 9.5 0.003 0.003 31.787 31.916 multiply_cannon_loop 2055 14.4 1.162 1.185 30.418 31.314 ot_mini 99 10.5 0.001 0.001 18.738 18.873 multiply_cannon_multrec 24660 15.4 6.995 8.717 14.211 15.801 rebuild_ks_matrix 110 8.3 0.000 0.000 13.628 13.736 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.628 13.735 qs_ot_get_derivative 99 11.5 0.001 0.001 12.918 13.051 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.997 12.090 mp_waitall_1 176588 16.5 7.743 10.350 7.743 10.350 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.359 7.938 init_scf_loop 11 6.9 0.000 0.000 7.561 7.561 dbcsr_mm_accdrv_process 52282 16.1 5.531 6.355 7.048 7.534 multiply_cannon_sync_h2d 24660 15.4 6.342 7.533 6.342 7.533 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.506 7.065 apply_single 110 13.6 0.000 0.001 6.506 7.065 qs_ot_get_p 110 10.4 0.001 0.001 6.389 6.524 sum_up_and_integrate 110 10.3 0.001 0.002 6.342 6.355 integrate_v_rspace 110 11.3 0.002 0.003 6.315 6.328 init_scf_run 11 5.9 0.000 0.001 6.270 6.271 scf_env_initial_rho_setup 11 6.9 0.003 0.017 6.270 6.271 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.868 5.875 calculate_rho_elec 110 8.6 0.039 0.047 5.867 5.875 ot_diis_step 99 11.5 0.010 0.010 5.773 5.773 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.004 5.721 prepare_preconditioner 11 7.9 0.000 0.000 5.424 5.442 make_preconditioner 11 8.9 0.000 0.000 5.424 5.442 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.011 5.166 make_m2s 4110 13.4 0.057 0.059 4.198 4.676 make_images 4110 14.4 0.408 0.467 4.089 4.562 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.525 4.546 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.063 4.064 pw_transfer 1331 11.6 0.066 0.072 3.503 3.642 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.396 3.535 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.500 3.517 cp_fm_diag_elpa_base 48 14.0 3.454 3.470 3.497 3.514 wfi_extrapolate 11 7.9 0.001 0.001 3.514 3.514 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.269 3.338 density_rs2pw 110 9.6 0.004 0.005 3.111 3.318 grid_integrate_task_list 110 12.3 3.172 3.311 3.172 3.311 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.247 3.249 fft_wrap_pw1pw2_140 451 13.1 0.460 0.472 2.918 3.059 calculate_dm_sparse 110 9.5 0.001 0.001 3.025 3.053 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.881 2.916 make_images_data 4110 15.4 0.049 0.053 2.310 2.805 hybrid_alltoall_any 4261 16.3 0.106 0.450 1.980 2.793 calculate_first_density_matrix 1 7.0 0.000 0.000 2.655 2.659 fft3d_ps 1111 14.6 1.110 1.332 2.492 2.640 jit_kernel_multiply 11 16.3 1.154 2.542 1.154 2.542 cp_fm_cholesky_invert 11 10.9 2.526 2.533 2.526 2.533 mp_sum_l 6594 12.7 1.722 2.485 1.722 2.485 grid_collocate_task_list 110 9.6 2.172 2.342 2.172 2.342 potential_pw2rs 110 12.3 0.009 0.009 2.218 2.231 acc_transpose_blocks 24660 15.4 0.116 0.118 1.967 1.993 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.968 1.987 mp_alltoall_d11v 2046 13.8 1.693 1.923 1.693 1.923 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.849 1.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.787 1.798 transfer_rs2pw 451 10.6 0.006 0.007 1.432 1.717 mp_allgather_i34 2055 14.4 0.591 1.645 0.591 1.645 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.596 1.605 multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.792 1.567 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.388 1.492 dbcsr_complete_redistribute 325 12.2 0.248 0.301 1.156 1.428 mp_sum_d 3889 11.9 1.022 1.414 1.022 1.414 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.081000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.818182, yerr=7.183544 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 666.767360E+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 0.007 0.026 59.701 59.702 qs_mol_dyn_low 1 2.0 0.003 0.003 59.450 59.459 qs_forces 11 3.9 0.003 0.003 59.353 59.353 qs_energies 11 4.9 0.003 0.005 56.184 56.186 scf_env_do_scf 11 5.9 0.001 0.004 48.042 48.043 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.621 39.621 velocity_verlet 10 3.0 0.001 0.002 32.293 32.296 dbcsr_multiply_generic 2055 12.4 0.109 0.114 29.025 29.282 qs_scf_new_mos 99 7.5 0.001 0.001 25.095 25.190 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.094 25.190 multiply_cannon 2055 13.4 0.214 0.228 22.928 24.134 ot_scf_mini 99 9.5 0.002 0.003 23.848 23.951 multiply_cannon_loop 2055 14.4 0.813 0.832 21.741 22.745 ot_mini 99 10.5 0.001 0.001 13.788 13.891 rebuild_ks_matrix 110 8.3 0.000 0.000 12.077 12.213 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.077 12.213 multiply_cannon_multrec 16440 15.4 3.717 4.885 10.340 11.464 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.621 10.741 qs_ot_get_derivative 99 11.5 0.001 0.001 9.392 9.495 mp_waitall_1 139946 16.5 6.750 9.477 6.750 9.477 init_scf_loop 11 6.9 0.000 0.000 8.387 8.389 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.289 6.955 prepare_preconditioner 11 7.9 0.000 0.000 6.649 6.668 make_preconditioner 11 8.9 0.000 0.000 6.649 6.668 dbcsr_mm_accdrv_process 34862 16.1 5.742 6.223 6.470 6.633 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.972 6.331 sum_up_and_integrate 110 10.3 0.001 0.002 6.250 6.266 integrate_v_rspace 110 11.3 0.003 0.003 6.224 6.241 init_scf_run 11 5.9 0.000 0.001 5.700 5.700 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.699 5.700 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.681 5.688 calculate_rho_elec 110 8.6 0.058 0.059 5.681 5.688 qs_ot_get_p 110 10.4 0.001 0.001 5.226 5.349 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.857 5.348 apply_single 110 13.6 0.000 0.000 4.857 5.348 make_m2s 4110 13.4 0.049 0.051 4.113 4.503 make_images 4110 14.4 0.398 0.519 3.998 4.387 ot_diis_step 99 11.5 0.011 0.011 4.368 4.368 multiply_cannon_sync_h2d 16440 15.4 3.241 3.899 3.241 3.899 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.178 3.763 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.628 3.632 pw_transfer 1331 11.6 0.065 0.073 3.529 3.535 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.422 3.432 grid_integrate_task_list 110 12.3 3.204 3.361 3.204 3.361 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.247 3.247 density_rs2pw 110 9.6 0.004 0.005 2.902 3.082 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.045 3.047 fft_wrap_pw1pw2_140 451 13.1 0.579 0.587 2.971 2.981 wfi_extrapolate 11 7.9 0.001 0.001 2.966 2.966 make_images_data 4110 15.4 0.046 0.050 2.271 2.787 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.708 2.758 hybrid_alltoall_any 4261 16.3 0.109 0.381 2.031 2.751 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.724 2.734 cp_fm_diag_elpa_base 48 14.0 2.660 2.687 2.723 2.732 calculate_first_density_matrix 1 7.0 0.002 0.015 2.644 2.645 cp_fm_cholesky_invert 11 10.9 2.563 2.569 2.563 2.569 calculate_dm_sparse 110 9.5 0.001 0.001 2.526 2.557 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.884 2.457 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.401 2.455 grid_collocate_task_list 110 9.6 2.220 2.392 2.220 2.392 fft3d_ps 1111 14.6 1.088 1.102 2.364 2.380 mp_irecv_dv 48980 15.7 0.808 2.313 0.808 2.313 potential_pw2rs 110 12.3 0.011 0.012 2.086 2.091 mp_alltoall_d11v 2046 13.8 1.803 2.015 1.803 2.015 qs_energies_init_hamiltonians 11 5.9 0.004 0.028 2.000 2.001 mp_sum_l 6594 12.7 1.359 1.997 1.359 1.997 dbcsr_complete_redistribute 325 12.2 0.340 0.368 1.440 1.924 cp_fm_upper_to_full 70 14.2 1.400 1.768 1.400 1.768 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.648 1.664 acc_transpose_blocks 16440 15.4 0.077 0.079 1.570 1.616 cp_fm_cholesky_decompose 22 10.9 1.541 1.564 1.541 1.564 mp_allgather_i34 2055 14.4 0.478 1.492 0.478 1.492 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.463 1.476 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.472 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.993 1.458 transfer_rs2pw 451 10.6 0.005 0.006 1.236 1.436 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.277 1.287 mp_waitany 17072 13.8 1.111 1.285 1.111 1.285 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.702000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.909091, yerr=7.867708 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 734.294016E+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 0.008 0.026 65.585 65.586 qs_mol_dyn_low 1 2.0 0.003 0.003 65.354 65.364 qs_forces 11 3.9 0.022 0.024 65.256 65.257 qs_energies 11 4.9 0.003 0.004 61.867 61.873 scf_env_do_scf 11 5.9 0.000 0.001 53.401 53.404 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.820 41.821 velocity_verlet 10 3.0 0.002 0.002 37.101 37.104 dbcsr_multiply_generic 2055 12.4 0.117 0.123 30.757 30.961 qs_scf_new_mos 99 7.5 0.001 0.001 27.341 27.449 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.340 27.449 ot_scf_mini 99 9.5 0.002 0.003 25.662 25.770 multiply_cannon 2055 13.4 0.238 0.254 23.665 25.028 multiply_cannon_loop 2055 14.4 1.398 1.477 22.312 22.933 ot_mini 99 10.5 0.001 0.001 14.825 14.961 multiply_cannon_multrec 24660 15.4 4.134 6.844 13.132 14.334 rebuild_ks_matrix 110 8.3 0.000 0.000 11.883 11.987 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.883 11.987 init_scf_loop 11 6.9 0.000 0.000 11.529 11.529 qs_ot_get_derivative 99 11.5 0.001 0.001 10.656 10.764 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.499 10.588 dbcsr_mm_accdrv_process 52304 16.0 7.695 9.100 8.844 9.822 prepare_preconditioner 11 7.9 0.000 0.000 9.804 9.819 make_preconditioner 11 8.9 0.000 0.000 9.804 9.819 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.033 9.490 sum_up_and_integrate 110 10.3 0.001 0.002 6.180 6.196 integrate_v_rspace 110 11.3 0.003 0.003 6.154 6.168 mp_waitall_1 121746 16.5 4.155 5.931 4.155 5.931 qs_ot_get_p 110 10.4 0.001 0.001 5.721 5.884 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.765 5.774 calculate_rho_elec 110 8.6 0.078 0.081 5.764 5.773 make_m2s 4110 13.4 0.059 0.061 5.436 5.723 init_scf_run 11 5.9 0.000 0.001 5.640 5.640 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.640 5.640 make_images 4110 14.4 0.576 0.696 5.296 5.577 cp_fm_upper_to_full 70 14.2 3.330 4.838 3.330 4.838 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.046 4.170 apply_single 110 13.6 0.000 0.000 4.046 4.170 ot_diis_step 99 11.5 0.011 0.011 4.127 4.127 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.888 3.907 dbcsr_complete_redistribute 325 12.2 0.427 0.468 2.639 3.776 pw_transfer 1331 11.6 0.065 0.073 3.629 3.661 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.523 3.556 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.493 3.549 grid_integrate_task_list 110 12.3 3.300 3.425 3.300 3.425 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.331 3.391 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.325 3.326 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.111 3.233 fft_wrap_pw1pw2_140 451 13.1 0.611 0.630 3.032 3.067 density_rs2pw 110 9.6 0.004 0.004 2.894 3.050 hybrid_alltoall_any 4261 16.3 0.122 0.460 2.303 3.020 make_images_data 4110 15.4 0.049 0.053 2.698 3.019 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.332 3.017 calculate_dm_sparse 110 9.5 0.001 0.001 2.981 3.011 wfi_extrapolate 11 7.9 0.001 0.001 2.989 2.989 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.959 2.962 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.762 2.861 mp_alltoall_i22 605 13.7 1.651 2.849 1.651 2.849 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.805 2.814 cp_fm_diag_elpa_base 48 14.0 2.661 2.719 2.803 2.813 acc_transpose_blocks 24660 15.4 0.113 0.116 2.509 2.671 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.602 2.644 cp_fm_cholesky_invert 11 10.9 2.618 2.626 2.618 2.626 calculate_first_density_matrix 1 7.0 0.000 0.000 2.559 2.560 multiply_cannon_sync_h2d 24660 15.4 2.393 2.542 2.393 2.542 grid_collocate_task_list 110 9.6 2.264 2.468 2.264 2.468 fft3d_ps 1111 14.6 1.084 1.112 2.403 2.419 qs_energies_init_hamiltonians 11 5.9 0.021 0.043 2.331 2.334 mp_alltoall_d11v 2046 13.8 1.750 2.109 1.750 2.109 potential_pw2rs 110 12.3 0.013 0.013 1.992 1.997 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.795 1.834 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.707 cp_fm_cholesky_decompose 22 10.9 1.633 1.678 1.633 1.678 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.623 1.636 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.849 1.630 mp_sum_l 6594 12.7 0.965 1.567 0.965 1.567 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.544 1.560 mp_irecv_dv 62702 16.1 0.743 1.541 0.743 1.541 acc_transpose_blocks_sync 73980 16.4 1.376 1.529 1.376 1.529 mp_allgather_i34 2055 14.4 0.442 1.504 0.442 1.504 jit_kernel_multiply 7 15.7 0.804 1.334 0.804 1.334 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.226 1.328 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.586000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.727273, yerr=8.539650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 862.679040E+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 55.261 55.263 qs_mol_dyn_low 1 2.0 0.003 0.003 55.031 55.040 qs_forces 11 3.9 0.003 0.003 54.916 54.917 qs_energies 11 4.9 0.001 0.002 51.296 51.301 scf_env_do_scf 11 5.9 0.000 0.001 43.072 43.073 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.050 35.051 velocity_verlet 10 3.0 0.019 0.059 30.870 30.873 dbcsr_multiply_generic 2055 12.4 0.106 0.109 23.407 23.538 qs_scf_new_mos 99 7.5 0.001 0.001 20.723 20.786 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.723 20.786 ot_scf_mini 99 9.5 0.002 0.002 19.478 19.508 multiply_cannon 2055 13.4 0.239 0.249 17.937 19.353 multiply_cannon_loop 2055 14.4 0.598 0.617 16.664 16.982 rebuild_ks_matrix 110 8.3 0.000 0.000 11.868 11.904 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.867 11.904 ot_mini 99 10.5 0.001 0.001 10.970 10.995 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.603 10.638 multiply_cannon_multrec 8220 15.4 3.208 4.356 7.886 8.748 init_scf_loop 11 6.9 0.000 0.000 7.976 7.977 mp_waitall_1 103326 16.6 5.822 7.490 5.822 7.490 qs_ot_get_derivative 99 11.5 0.001 0.001 7.302 7.332 sum_up_and_integrate 110 10.3 0.001 0.002 6.117 6.129 integrate_v_rspace 110 11.3 0.003 0.003 6.090 6.102 prepare_preconditioner 11 7.9 0.000 0.000 5.942 5.945 make_preconditioner 11 8.9 0.000 0.000 5.941 5.945 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.874 5.887 calculate_rho_elec 110 8.6 0.114 0.114 5.873 5.886 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.515 5.593 dbcsr_mm_accdrv_process 17442 15.9 3.353 4.417 4.538 5.447 init_scf_run 11 5.9 0.000 0.001 5.068 5.068 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.068 5.068 qs_ot_get_p 110 10.4 0.001 0.001 4.569 4.589 make_m2s 4110 13.4 0.038 0.039 4.184 4.478 make_images 4110 14.4 0.650 0.712 4.054 4.349 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 2.993 4.227 pw_transfer 1331 11.6 0.066 0.070 3.761 3.779 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.702 3.765 apply_single 110 13.6 0.000 0.000 3.702 3.765 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.653 3.674 ot_diis_step 99 11.5 0.012 0.012 3.645 3.645 grid_integrate_task_list 110 12.3 3.391 3.497 3.391 3.497 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.239 3.242 fft_wrap_pw1pw2_140 451 13.1 0.777 0.788 3.174 3.206 density_rs2pw 110 9.6 0.004 0.004 2.856 2.979 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.905 2.906 cp_fm_cholesky_invert 11 10.9 2.827 2.831 2.827 2.831 hybrid_alltoall_any 4261 16.3 0.200 0.853 2.286 2.797 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.701 2.701 wfi_extrapolate 11 7.9 0.001 0.001 2.679 2.679 make_images_data 4110 15.4 0.041 0.047 2.251 2.633 grid_collocate_task_list 110 9.6 2.368 2.552 2.368 2.552 calculate_dm_sparse 110 9.5 0.001 0.001 2.468 2.503 multiply_cannon_sync_h2d 8220 15.4 2.383 2.482 2.383 2.482 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.473 2.474 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.359 2.366 cp_fm_diag_elpa_base 48 14.0 2.303 2.329 2.357 2.365 fft3d_ps 1111 14.6 1.133 1.157 2.319 2.332 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.292 2.322 calculate_first_density_matrix 1 7.0 0.000 0.000 2.294 2.295 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.116 2.135 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.792 1.998 potential_pw2rs 110 12.3 0.015 0.016 1.916 1.919 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.876 1.890 mp_alltoall_d11v 2046 13.8 1.693 1.856 1.693 1.856 cp_fm_cholesky_decompose 22 10.9 1.632 1.656 1.632 1.656 qs_env_update_s_mstruct 11 6.9 0.037 0.045 1.537 1.642 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.591 1.594 mp_allgather_i34 2055 14.4 0.442 1.549 0.442 1.549 dbcsr_complete_redistribute 325 12.2 0.572 0.589 1.434 1.524 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.427 1.435 acc_transpose_blocks 8220 15.4 0.039 0.040 1.352 1.380 jit_kernel_multiply 6 15.4 0.873 1.333 0.873 1.333 qs_create_task_list 11 7.9 0.001 0.001 1.210 1.307 generate_qs_task_list 11 8.9 0.373 0.442 1.209 1.307 transfer_rs2pw 451 10.6 0.005 0.005 1.086 1.239 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.207 1.227 mp_waitany 9240 13.8 1.032 1.185 1.032 1.185 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.263000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=812.454545, yerr=12.935952 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 1.394876E+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 0.032 86.432 86.434 qs_mol_dyn_low 1 2.0 0.003 0.003 86.035 86.045 qs_forces 11 3.9 0.003 0.004 85.966 85.966 qs_energies 11 4.9 0.002 0.002 81.876 81.878 scf_env_do_scf 11 5.9 0.001 0.001 71.970 71.970 velocity_verlet 10 3.0 0.002 0.002 55.173 55.179 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.946 43.947 dbcsr_multiply_generic 2055 12.4 0.120 0.126 29.568 29.661 init_scf_loop 11 6.9 0.000 0.000 27.952 27.953 qs_scf_new_mos 99 7.5 0.001 0.001 26.901 26.957 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.900 26.957 prepare_preconditioner 11 7.9 0.000 0.000 25.987 25.994 make_preconditioner 11 8.9 0.000 0.000 25.987 25.994 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.241 25.438 ot_scf_mini 99 9.5 0.002 0.002 25.083 25.133 multiply_cannon 2055 13.4 0.335 0.363 22.459 23.075 multiply_cannon_loop 2055 14.4 0.827 0.839 20.691 21.112 cp_fm_upper_to_full 70 14.2 12.643 18.084 12.643 18.084 ot_mini 99 10.5 0.001 0.001 14.247 14.295 rebuild_ks_matrix 110 8.3 0.000 0.001 13.415 13.459 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.414 13.459 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.163 12.203 dbcsr_complete_redistribute 325 12.2 1.031 1.052 7.294 10.431 multiply_cannon_multrec 8220 15.4 4.045 4.195 9.742 9.811 qs_ot_get_derivative 99 11.5 0.001 0.001 9.630 9.681 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.289 9.425 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.730 8.842 mp_alltoall_i22 605 13.7 5.337 8.452 5.337 8.452 mp_waitall_1 84994 16.7 7.432 8.262 7.432 8.262 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.994 7.028 calculate_rho_elec 110 8.6 0.225 0.225 6.993 7.027 sum_up_and_integrate 110 10.3 0.002 0.002 6.631 6.644 integrate_v_rspace 110 11.3 0.004 0.004 6.603 6.616 dbcsr_mm_accdrv_process 11614 15.7 3.872 4.118 5.548 5.723 make_m2s 4110 13.4 0.043 0.043 5.229 5.706 init_scf_run 11 5.9 0.000 0.001 5.650 5.650 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.650 5.650 qs_ot_get_p 110 10.4 0.001 0.001 5.545 5.601 make_images 4110 14.4 0.887 0.945 5.041 5.518 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.919 5.399 apply_single 110 13.6 0.000 0.000 4.918 5.398 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.916 5.238 cp_fm_cholesky_invert 11 10.9 5.140 5.144 5.140 5.144 pw_transfer 1331 11.6 0.074 0.075 4.861 4.868 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.744 4.751 ot_diis_step 99 11.5 0.015 0.015 4.596 4.596 fft_wrap_pw1pw2_140 451 13.1 1.280 1.287 4.155 4.164 qs_ot_p2m_diag 48 11.0 0.150 0.155 3.981 3.989 grid_integrate_task_list 110 12.3 3.679 3.746 3.679 3.746 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.652 3.652 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.017 3.635 density_rs2pw 110 9.6 0.004 0.004 3.457 3.479 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.466 3.467 hybrid_alltoall_any 4261 16.3 0.263 0.563 2.781 3.395 make_images_data 4110 15.4 0.046 0.049 2.697 3.298 wfi_extrapolate 11 7.9 0.001 0.001 3.287 3.287 calculate_dm_sparse 110 9.5 0.001 0.001 3.179 3.209 multiply_cannon_sync_h2d 8220 15.4 3.117 3.149 3.117 3.149 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.885 2.886 cp_fm_diag_elpa_base 48 14.0 2.353 2.547 2.884 2.884 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.880 2.883 fft3d_ps 1111 14.6 1.296 1.305 2.796 2.809 grid_collocate_task_list 110 9.6 2.670 2.683 2.670 2.683 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.637 2.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.378 2.396 calculate_first_density_matrix 1 7.0 0.000 0.000 2.249 2.250 qs_env_update_s_mstruct 11 6.9 0.001 0.002 2.169 2.220 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.204 potential_pw2rs 110 12.3 0.022 0.022 2.186 2.191 mp_alltoall_d11v 2046 13.8 1.996 2.049 1.996 2.049 cp_fm_cholesky_decompose 22 10.9 1.947 1.954 1.947 1.954 qs_create_task_list 11 7.9 0.001 0.001 1.876 1.922 generate_qs_task_list 11 8.9 0.730 0.782 1.875 1.921 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.850 1.854 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.734 1.777 acc_transpose_blocks 8220 15.4 0.040 0.041 1.730 1.753 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.434000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1237.272727, yerr=61.844513 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 634.871808E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2034026. 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 0.010 0.029 205.925 205.926 qs_mol_dyn_low 1 2.0 0.003 0.003 205.286 205.495 qs_forces 11 3.9 0.005 0.005 205.077 205.077 qs_energies 11 4.9 0.003 0.003 199.514 199.532 scf_env_do_scf 11 5.9 0.001 0.002 183.146 183.151 scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 162.848 162.850 dbcsr_multiply_generic 2507 12.6 0.182 0.186 125.520 125.964 qs_scf_new_mos 117 7.6 0.001 0.001 123.852 124.057 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.851 124.056 velocity_verlet 10 3.0 0.001 0.002 123.086 123.087 ot_scf_mini 117 9.6 0.003 0.003 117.118 117.337 multiply_cannon 2507 13.6 0.240 0.251 101.451 102.832 multiply_cannon_loop 2507 14.6 2.398 2.463 99.337 100.780 ot_mini 117 10.6 0.001 0.001 66.280 66.556 multiply_cannon_multrec 60168 15.6 31.729 33.744 41.490 43.561 qs_ot_get_derivative 117 11.6 0.001 0.001 41.535 41.739 rebuild_ks_matrix 128 8.3 0.001 0.001 33.310 33.651 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.309 33.650 mp_waitall_1 267128 16.5 28.742 32.102 28.742 32.102 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.900 30.248 qs_ot_get_p 128 10.4 0.001 0.001 28.756 29.016 multiply_cannon_sync_h2d 60168 15.6 26.369 28.286 26.369 28.286 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.259 25.012 apply_single 128 13.6 0.001 0.001 24.259 25.012 ot_diis_step 117 11.6 0.008 0.008 24.473 24.474 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.190 22.280 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.126 20.320 init_scf_loop 11 6.9 0.000 0.001 20.225 20.227 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.332 19.333 multiply_cannon_metrocomm3 60168 15.6 0.117 0.120 16.115 17.449 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.403 16.444 cp_fm_diag_elpa_base 83 14.4 16.337 16.385 16.400 16.442 prepare_preconditioner 11 7.9 0.000 0.000 15.535 15.570 make_preconditioner 11 8.9 0.000 0.000 15.535 15.570 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.773 14.929 make_m2s 5014 13.6 0.104 0.112 13.774 14.234 make_images 5014 14.6 0.396 0.416 13.591 14.060 sum_up_and_integrate 128 10.3 0.002 0.005 13.845 13.861 integrate_v_rspace 128 11.3 0.003 0.004 13.786 13.804 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.961 13.080 calculate_rho_elec 128 8.7 0.045 0.064 12.960 13.079 init_scf_run 11 5.9 0.000 0.001 12.267 12.268 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.267 12.268 mp_sum_l 7950 12.9 9.026 10.340 9.026 10.340 dbcsr_mm_accdrv_process 124484 16.2 4.718 4.850 9.327 9.771 wfi_extrapolate 11 7.9 0.001 0.001 9.015 9.015 cp_fm_cholesky_invert 11 10.9 8.796 8.803 8.796 8.803 calculate_dm_sparse 128 9.5 0.001 0.001 8.569 8.723 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.145 8.217 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.039 8.177 multiply_cannon_metrocomm1 60168 15.6 0.092 0.096 6.226 7.844 make_images_data 5014 15.6 0.067 0.075 6.761 7.722 pw_transfer 1547 11.6 0.074 0.088 7.479 7.648 grid_integrate_task_list 128 12.3 7.074 7.464 7.074 7.464 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.277 7.449 hybrid_alltoall_any 5200 16.5 0.294 2.258 5.942 7.183 density_rs2pw 128 9.7 0.006 0.007 6.607 7.114 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.596 6.607 fft_wrap_pw1pw2_140 523 13.2 1.128 1.172 6.434 6.606 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.755 5.840 fft3d_ps 1291 14.7 2.189 2.836 5.282 5.593 mp_alltoall_d11v 2415 14.1 4.266 5.301 4.266 5.301 grid_collocate_task_list 128 9.7 4.844 5.247 4.844 5.247 cp_fm_cholesky_decompose 22 10.9 4.564 4.575 4.564 4.575 potential_pw2rs 128 12.3 0.009 0.010 4.361 4.377 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.926000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=600.545455, yerr=8.004131 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 846.831616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58199. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 5530505. 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 0.014 0.035 187.159 187.161 qs_mol_dyn_low 1 2.0 0.003 0.003 186.298 186.314 qs_forces 11 3.9 0.006 0.006 185.971 185.972 qs_energies 11 4.9 0.002 0.003 179.267 179.278 scf_env_do_scf 11 5.9 0.001 0.001 163.052 163.062 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 130.669 130.671 velocity_verlet 10 3.0 0.216 0.253 116.836 116.838 dbcsr_multiply_generic 2485 12.5 0.197 0.214 96.320 97.599 qs_scf_new_mos 116 7.6 0.001 0.001 92.895 93.539 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.894 93.538 ot_scf_mini 116 9.6 0.004 0.004 88.143 88.842 multiply_cannon 2485 13.5 0.497 0.555 76.573 81.214 multiply_cannon_loop 2485 14.5 1.557 1.629 73.768 76.352 ot_mini 116 10.6 0.001 0.001 50.090 50.689 mp_waitall_1 212858 16.6 23.909 37.176 23.909 37.176 multiply_cannon_multrec 29820 15.5 20.782 25.315 31.517 36.374 init_scf_loop 11 6.9 0.000 0.000 32.295 32.296 rebuild_ks_matrix 127 8.3 0.001 0.001 31.649 32.281 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 31.648 32.280 qs_ot_get_derivative 116 11.6 0.001 0.002 28.328 29.014 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.435 29.007 multiply_cannon_metrocomm3 29820 15.5 0.096 0.102 15.867 28.864 prepare_preconditioner 11 7.9 0.000 0.000 28.045 28.112 make_preconditioner 11 8.9 0.000 0.000 28.045 28.112 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.704 27.253 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.972 23.108 apply_single 127 13.6 0.001 0.001 21.972 23.108 ot_diis_step 116 11.6 0.014 0.015 21.581 21.583 qs_ot_get_p 127 10.4 0.001 0.001 20.438 21.174 multiply_cannon_sync_h2d 29820 15.5 17.810 19.804 17.810 19.804 cp_fm_cholesky_invert 11 10.9 16.355 16.367 16.355 16.367 qs_ot_p2m_diag 82 11.4 0.185 0.214 15.654 15.688 make_m2s 4970 13.5 0.088 0.094 13.823 14.991 make_images 4970 14.5 1.163 1.364 13.612 14.779 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.473 14.474 sum_up_and_integrate 127 10.3 0.002 0.004 13.771 13.804 integrate_v_rspace 127 11.3 0.003 0.003 13.711 13.746 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.143 13.176 calculate_rho_elec 127 8.7 0.086 0.103 13.142 13.175 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.386 11.418 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.922 11.409 cp_fm_diag_elpa_base 82 14.4 11.140 11.213 11.380 11.408 init_scf_run 11 5.9 0.000 0.001 11.396 11.397 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.396 11.397 dbcsr_mm_accdrv_process 61726 16.2 5.424 6.206 10.187 10.934 multiply_cannon_metrocomm4 27335 15.5 0.106 0.120 3.831 10.864 mp_irecv_dv 68888 16.3 3.625 10.463 3.625 10.463 make_images_data 4970 15.5 0.067 0.075 8.089 9.510 hybrid_alltoall_any 5155 16.4 0.347 1.521 6.894 8.971 pw_transfer 1535 11.6 0.084 0.097 8.426 8.483 wfi_extrapolate 11 7.9 0.001 0.001 8.275 8.275 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.204 8.264 grid_integrate_task_list 127 12.3 7.141 7.499 7.141 7.499 density_rs2pw 127 9.7 0.006 0.007 6.916 7.382 fft_wrap_pw1pw2_140 519 13.2 1.206 1.226 7.296 7.372 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.529 7.227 cp_fm_cholesky_decompose 22 10.9 6.785 6.880 6.785 6.880 calculate_dm_sparse 127 9.5 0.001 0.001 6.403 6.545 mp_sum_l 7884 12.9 4.128 6.121 4.128 6.121 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.037 6.047 fft3d_ps 1281 14.7 2.822 2.998 5.782 5.830 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.304 5.373 grid_collocate_task_list 127 9.7 4.967 5.316 4.967 5.316 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.159 5.311 mp_alltoall_d11v 2401 14.1 4.085 4.478 4.085 4.478 potential_pw2rs 127 12.3 0.016 0.019 4.343 4.361 mp_allgather_i34 2485 14.5 1.336 4.236 1.336 4.236 dbcsr_complete_redistribute 393 12.7 0.778 0.859 3.109 3.953 mp_sum_d 4452 12.1 2.573 3.814 2.573 3.814 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.161000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=806.909091, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 937.320448E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57897. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. 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 0.011 0.034 180.848 180.851 qs_mol_dyn_low 1 2.0 0.003 0.003 180.444 180.459 qs_forces 11 3.9 0.004 0.004 180.355 180.359 qs_energies 11 4.9 0.002 0.003 173.805 173.815 scf_env_do_scf 11 5.9 0.001 0.001 157.928 157.929 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 121.979 121.979 velocity_verlet 10 3.0 0.002 0.002 115.672 115.674 qs_scf_new_mos 118 7.6 0.001 0.001 84.296 84.662 qs_scf_loop_do_ot 118 8.6 0.001 0.001 84.295 84.661 dbcsr_multiply_generic 2527 12.6 0.183 0.188 83.499 84.483 ot_scf_mini 118 9.6 0.003 0.004 80.003 80.427 multiply_cannon 2527 13.6 0.512 0.535 63.503 68.000 multiply_cannon_loop 2527 14.6 1.137 1.209 60.529 62.964 ot_mini 118 10.6 0.001 0.001 44.250 44.683 init_scf_loop 11 6.9 0.000 0.000 35.848 35.849 mp_waitall_1 171878 16.6 25.201 34.695 25.201 34.695 prepare_preconditioner 11 7.9 0.000 0.000 31.843 31.888 make_preconditioner 11 8.9 0.000 0.000 31.843 31.888 rebuild_ks_matrix 129 8.3 0.001 0.001 30.526 31.026 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 30.525 31.025 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.457 30.892 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.544 27.999 multiply_cannon_multrec 20216 15.6 13.136 16.667 23.375 26.900 multiply_cannon_metrocomm3 20216 15.6 0.063 0.066 15.583 25.375 qs_ot_get_derivative 118 11.6 0.002 0.002 24.361 24.798 qs_ot_get_p 129 10.4 0.001 0.001 21.064 21.584 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.936 21.035 apply_single 129 13.6 0.001 0.001 19.935 21.035 ot_diis_step 118 11.6 0.018 0.018 19.775 19.775 qs_ot_p2m_diag 83 11.4 0.265 0.272 16.688 16.708 make_m2s 5054 13.6 0.080 0.084 14.796 15.658 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.591 15.592 multiply_cannon_sync_h2d 20216 15.6 13.601 15.508 13.601 15.508 make_images 5054 14.6 1.164 1.274 14.562 15.422 cp_fm_cholesky_invert 11 10.9 15.015 15.026 15.015 15.026 sum_up_and_integrate 129 10.3 0.002 0.003 14.339 14.363 integrate_v_rspace 129 11.3 0.003 0.004 14.279 14.306 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.889 13.925 calculate_rho_elec 129 8.7 0.131 0.146 13.889 13.924 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.179 12.199 cp_fm_diag_elpa_base 83 14.4 11.756 11.909 12.175 12.196 init_scf_run 11 5.9 0.000 0.001 10.543 10.544 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.543 10.543 make_images_data 5054 15.6 0.063 0.074 8.776 10.035 dbcsr_mm_accdrv_process 41830 16.2 5.973 6.892 9.694 9.891 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.221 9.512 multiply_cannon_metrocomm4 17689 15.6 0.068 0.078 3.556 9.429 hybrid_alltoall_any 5240 16.5 0.453 2.054 7.627 9.337 mp_irecv_dv 50625 16.2 3.425 9.163 3.425 9.163 pw_transfer 1559 11.6 0.086 0.103 8.805 8.937 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.579 8.716 grid_integrate_task_list 129 12.3 7.326 7.889 7.326 7.889 fft_wrap_pw1pw2_140 527 13.2 1.311 1.344 7.562 7.717 density_rs2pw 129 9.7 0.006 0.006 7.245 7.619 cp_fm_cholesky_decompose 22 10.9 7.518 7.556 7.518 7.556 wfi_extrapolate 11 7.9 0.001 0.001 7.500 7.500 cp_fm_upper_to_full 105 14.8 5.866 7.417 5.866 7.417 dbcsr_complete_redistribute 395 12.7 1.185 1.209 4.673 6.467 fft3d_ps 1301 14.7 2.777 3.014 5.937 6.028 calculate_dm_sparse 129 9.5 0.001 0.001 5.892 5.966 grid_collocate_task_list 129 9.7 5.205 5.641 5.205 5.641 mp_alltoall_d11v 2423 14.1 4.357 5.566 4.357 5.566 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.821 5.496 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.432 5.439 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.461 5.251 mp_sum_l 8010 12.9 3.350 4.745 3.350 4.745 potential_pw2rs 129 12.3 0.021 0.023 4.696 4.730 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.503 4.659 mp_allgather_i34 2527 14.6 1.459 4.363 1.459 4.363 transfer_fm_to_dbcsr 11 9.9 0.018 0.024 2.367 4.120 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.064 4.091 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.049 4.050 mp_alltoall_i22 718 14.1 1.972 3.848 1.972 3.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.851000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.181818, yerr=5.982067 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 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 11444702699520 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 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.149735E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58218. MP_Allreduce 11080 1083. MP_Sync 86 MP_Alltoall 1700 12496371. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.034 186.818 186.820 qs_mol_dyn_low 1 2.0 0.003 0.003 186.439 186.453 qs_forces 11 3.9 0.004 0.005 185.973 185.980 qs_energies 11 4.9 0.002 0.002 178.870 178.881 scf_env_do_scf 11 5.9 0.001 0.001 161.921 161.931 velocity_verlet 10 3.0 0.247 0.368 123.480 123.483 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.050 116.051 dbcsr_multiply_generic 2485 12.5 0.193 0.198 80.944 81.809 qs_scf_new_mos 116 7.6 0.001 0.001 80.286 80.638 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.285 80.637 ot_scf_mini 116 9.6 0.003 0.003 75.582 75.920 multiply_cannon 2485 13.5 0.573 0.613 55.984 59.731 multiply_cannon_loop 2485 14.5 1.792 1.886 52.233 54.259 init_scf_loop 11 6.9 0.000 0.000 45.748 45.749 ot_mini 116 10.6 0.001 0.001 43.118 43.461 prepare_preconditioner 11 7.9 0.000 0.000 41.663 41.704 make_preconditioner 11 8.9 0.000 0.000 41.663 41.704 make_full_inverse_cholesky 11 9.9 0.012 0.020 35.432 40.347 multiply_cannon_multrec 29820 15.5 13.496 18.654 26.335 31.229 rebuild_ks_matrix 127 8.3 0.001 0.001 28.939 29.298 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 28.939 29.297 mp_waitall_1 146592 16.7 17.255 27.522 17.255 27.522 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.051 26.369 qs_ot_get_derivative 116 11.6 0.002 0.002 23.592 23.930 make_m2s 4970 13.5 0.095 0.100 20.479 21.755 make_images 4970 14.5 1.950 2.351 20.176 21.454 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.941 19.559 apply_single 127 13.6 0.001 0.001 18.941 19.559 ot_diis_step 116 11.6 0.017 0.018 19.406 19.408 qs_ot_get_p 127 10.4 0.001 0.001 18.687 19.048 cp_fm_upper_to_full 104 14.8 11.312 16.625 11.312 16.625 cp_fm_cholesky_invert 11 10.9 15.912 15.921 15.912 15.921 multiply_cannon_metrocomm3 29820 15.5 0.049 0.053 6.398 14.941 qs_ot_p2m_diag 82 11.4 0.338 0.385 14.395 14.446 sum_up_and_integrate 127 10.3 0.002 0.003 13.775 13.802 integrate_v_rspace 127 11.3 0.003 0.004 13.716 13.744 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.597 13.644 calculate_rho_elec 127 8.7 0.172 0.187 13.596 13.643 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.028 13.029 dbcsr_mm_accdrv_process 61748 16.2 8.458 9.073 12.411 12.924 make_images_data 4970 15.5 0.066 0.071 10.948 12.860 dbcsr_complete_redistribute 393 12.7 1.571 1.696 8.991 12.664 hybrid_alltoall_any 5155 16.4 0.527 2.202 9.790 11.634 multiply_cannon_sync_h2d 29820 15.5 10.398 11.357 10.398 11.357 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.638 11.319 init_scf_run 11 5.9 0.000 0.001 11.084 11.085 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.083 11.085 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.824 10.069 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.882 9.897 cp_fm_diag_elpa_base 82 14.4 8.945 9.260 9.876 9.894 transfer_fm_to_dbcsr 11 9.9 0.002 0.011 6.208 9.832 mp_alltoall_i22 712 14.1 5.521 9.225 5.521 9.225 pw_transfer 1535 11.6 0.085 0.100 8.809 8.896 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.585 8.678 grid_integrate_task_list 127 12.3 7.455 7.814 7.455 7.814 fft_wrap_pw1pw2_140 519 13.2 1.432 1.460 7.673 7.783 wfi_extrapolate 11 7.9 0.001 0.001 7.655 7.655 cp_fm_cholesky_decompose 22 10.9 7.435 7.526 7.435 7.526 multiply_cannon_metrocomm4 24850 15.5 0.084 0.094 2.791 7.078 density_rs2pw 127 9.7 0.006 0.006 6.634 6.886 mp_irecv_dv 75445 16.2 2.637 6.805 2.637 6.805 calculate_dm_sparse 127 9.5 0.001 0.001 6.615 6.721 fft3d_ps 1281 14.7 2.822 2.900 5.791 5.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.556 5.627 grid_collocate_task_list 127 9.7 5.242 5.589 5.242 5.589 mp_alltoall_d11v 2401 14.1 4.974 5.390 4.974 5.390 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.795 4.917 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.394 4.479 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.378 4.379 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.232 4.311 potential_pw2rs 127 12.3 0.023 0.023 4.122 4.136 mp_sum_l 7884 12.9 2.557 3.758 2.557 3.758 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.820000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1091.000000, yerr=16.470359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 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 1.584669E+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 716108490000 ------------------------------------------------------------------------------- - - - 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 3995 58302. MP_Allreduce 11065 1167. MP_Sync 86 MP_Alltoall 1700 18828162. 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 0.029 0.091 168.464 168.508 qs_mol_dyn_low 1 2.0 0.003 0.003 168.062 168.085 qs_forces 11 3.9 0.004 0.005 167.959 167.960 qs_energies 11 4.9 0.002 0.002 160.540 160.549 scf_env_do_scf 11 5.9 0.001 0.001 142.306 142.317 velocity_verlet 10 3.0 0.002 0.002 109.531 109.535 scf_env_do_scf_inner_loop 116 6.6 0.015 0.031 106.978 106.979 dbcsr_multiply_generic 2485 12.5 0.194 0.207 73.109 73.623 qs_scf_new_mos 116 7.6 0.001 0.001 70.915 71.094 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.914 71.093 ot_scf_mini 116 9.6 0.003 0.004 66.555 66.722 multiply_cannon 2485 13.5 0.574 0.595 54.452 57.516 multiply_cannon_loop 2485 14.5 0.800 0.837 51.504 52.688 ot_mini 116 10.6 0.001 0.001 37.716 37.876 init_scf_loop 11 6.9 0.000 0.000 35.178 35.179 mp_waitall_1 124680 16.7 24.921 31.495 24.921 31.495 prepare_preconditioner 11 7.9 0.000 0.000 31.352 31.397 make_preconditioner 11 8.9 0.000 0.000 31.352 31.397 make_full_inverse_cholesky 11 9.9 0.013 0.027 29.236 29.492 rebuild_ks_matrix 127 8.3 0.001 0.001 28.591 28.765 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.590 28.765 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.033 26.190 multiply_cannon_multrec 9940 15.5 10.269 15.134 18.128 22.973 qs_ot_get_derivative 116 11.6 0.001 0.002 20.734 20.893 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.843 20.596 cp_fm_cholesky_invert 11 10.9 17.915 17.921 17.915 17.921 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.092 17.242 apply_single 127 13.6 0.001 0.001 17.092 17.242 ot_diis_step 116 11.6 0.020 0.022 16.901 16.902 qs_ot_get_p 127 10.4 0.001 0.001 16.202 16.371 make_m2s 4970 13.5 0.065 0.070 14.771 15.604 make_images 4970 14.5 2.152 2.591 14.467 15.304 sum_up_and_integrate 127 10.3 0.002 0.002 13.826 13.877 integrate_v_rspace 127 11.3 0.004 0.004 13.767 13.819 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.737 13.763 calculate_rho_elec 127 8.7 0.254 0.265 13.736 13.762 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.527 12.544 init_scf_run 11 5.9 0.000 0.001 11.485 11.485 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.485 11.485 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.381 11.382 multiply_cannon_sync_h2d 9940 15.5 10.566 11.286 10.566 11.286 make_images_data 4970 15.5 0.055 0.065 8.568 9.774 hybrid_alltoall_any 5155 16.4 0.835 3.747 8.378 9.709 pw_transfer 1535 11.6 0.084 0.093 9.061 9.088 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.840 8.874 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.572 8.585 cp_fm_diag_elpa_base 82 14.4 8.339 8.408 8.568 8.581 dbcsr_mm_accdrv_process 20590 16.1 3.579 4.959 7.516 8.338 grid_integrate_task_list 127 12.3 7.722 8.041 7.722 8.041 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.908 8.010 cp_fm_cholesky_decompose 22 10.9 7.800 7.917 7.800 7.917 fft_wrap_pw1pw2_140 519 13.2 1.786 1.826 7.867 7.901 multiply_cannon_metrocomm1 9940 15.5 0.029 0.031 4.298 7.645 wfi_extrapolate 11 7.9 0.001 0.001 7.357 7.357 density_rs2pw 127 9.7 0.005 0.006 6.497 6.859 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.247 6.262 calculate_dm_sparse 127 9.5 0.001 0.001 6.102 6.196 grid_collocate_task_list 127 9.7 5.524 5.873 5.524 5.873 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.854 5.835 mp_irecv_dv 28618 15.9 1.814 5.742 1.814 5.742 fft3d_ps 1281 14.7 2.745 2.812 5.600 5.623 dbcsr_complete_redistribute 393 12.7 2.119 2.200 5.214 5.543 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.225 5.226 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.137 5.197 mp_alltoall_d11v 2401 14.1 4.534 4.997 4.534 4.997 mp_allgather_i34 2485 14.5 1.134 4.602 1.134 4.602 potential_pw2rs 127 12.3 0.027 0.028 4.091 4.097 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.596 3.928 calculate_first_density_matrix 1 7.0 0.000 0.000 3.883 3.885 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.663 3.745 copy_fm_to_dbcsr 208 11.6 0.001 0.001 3.381 3.702 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.588 3.628 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.404 3.480 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.449 3.467 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.508000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1499.909091, yerr=20.891297 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 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 11444702699520 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 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.124232E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342275E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108580288 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 59065. MP_Allreduce 11095 1504. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.049 0.069 290.984 290.986 qs_mol_dyn_low 1 2.0 0.003 0.003 290.394 290.421 qs_forces 11 3.9 0.004 0.005 289.912 289.915 qs_energies 11 4.9 0.003 0.004 281.112 281.120 scf_env_do_scf 11 5.9 0.001 0.001 256.726 256.735 velocity_verlet 10 3.0 0.106 0.108 209.443 209.487 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 132.387 132.390 init_scf_loop 11 6.9 0.000 0.000 124.068 124.070 prepare_preconditioner 11 7.9 0.000 0.000 119.280 119.312 make_preconditioner 11 8.9 0.000 0.000 119.280 119.312 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.201 116.389 qs_scf_new_mos 116 7.6 0.001 0.001 89.540 89.657 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.539 89.657 ot_scf_mini 116 9.6 0.004 0.004 84.667 84.748 dbcsr_multiply_generic 2485 12.5 0.211 0.223 83.658 84.429 cp_fm_upper_to_full 104 14.8 52.922 75.969 52.922 75.969 multiply_cannon 2485 13.5 0.679 0.742 60.331 61.459 multiply_cannon_loop 2485 14.5 1.038 1.058 56.089 58.063 ot_mini 116 10.6 0.001 0.001 44.678 44.780 dbcsr_complete_redistribute 393 12.7 4.061 4.125 30.071 42.683 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.514 39.140 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.036 36.513 mp_alltoall_i22 712 14.1 21.779 34.572 21.779 34.572 rebuild_ks_matrix 127 8.3 0.001 0.001 33.607 33.740 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.607 33.739 mp_waitall_1 102768 16.8 28.472 33.632 28.472 33.632 cp_fm_cholesky_invert 11 10.9 33.211 33.217 33.211 33.217 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.169 31.297 qs_ot_get_p 127 10.4 0.001 0.001 24.877 24.975 qs_ot_get_derivative 116 11.6 0.002 0.002 24.560 24.646 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 19.183 21.104 qs_ot_p2m_diag 82 11.4 0.868 0.872 20.813 20.843 make_m2s 4970 13.5 0.076 0.078 18.558 20.231 ot_diis_step 116 11.6 0.022 0.022 20.077 20.077 make_images 4970 14.5 3.041 3.219 18.081 19.752 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.403 19.721 apply_single 127 13.6 0.001 0.001 19.403 19.721 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.054 19.056 multiply_cannon_multrec 9940 15.5 10.196 11.970 18.539 18.608 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.244 16.256 calculate_rho_elec 127 8.7 0.477 0.478 16.244 16.255 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.928 15.928 cp_fm_diag_elpa_base 82 14.4 11.562 13.175 15.924 15.925 sum_up_and_integrate 127 10.3 0.002 0.002 15.781 15.872 integrate_v_rspace 127 11.3 0.005 0.005 15.719 15.811 multiply_cannon_sync_h2d 9940 15.5 14.192 14.229 14.192 14.229 init_scf_run 11 5.9 0.000 0.001 13.690 13.692 scf_env_initial_rho_setup 11 6.9 0.001 0.002 13.690 13.691 hybrid_alltoall_any 5155 16.4 1.307 3.017 10.890 13.395 make_images_data 4970 15.5 0.064 0.068 10.585 12.953 pw_transfer 1535 11.6 0.094 0.096 11.114 11.122 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 10.877 10.887 dbcsr_mm_accdrv_process 20590 16.0 4.240 5.983 8.095 9.914 fft_wrap_pw1pw2_140 519 13.2 3.017 3.081 9.709 9.726 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.604 9.664 wfi_extrapolate 11 7.9 0.001 0.001 9.101 9.101 cp_fm_cholesky_decompose 22 10.9 8.822 8.841 8.822 8.841 grid_integrate_task_list 127 12.3 8.494 8.680 8.494 8.680 qs_energies_init_hamiltonians 11 5.9 0.066 0.068 8.515 8.515 density_rs2pw 127 9.7 0.005 0.005 7.360 7.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.263 7.338 calculate_dm_sparse 127 9.5 0.001 0.001 7.182 7.237 mp_alltoall_d11v 2401 14.1 6.851 6.984 6.851 6.984 grid_collocate_task_list 127 9.7 6.368 6.439 6.368 6.439 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.275 6.419 fft3d_ps 1281 14.7 2.827 2.839 6.166 6.200 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.986000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2851.545455, yerr=144.646506 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 1.259889E+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 0.022 0.032 85.815 85.816 qs_energies 1 2.0 0.000 0.000 84.903 84.916 ls_scf 1 3.0 0.000 0.000 84.011 84.025 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.709 72.885 multiply_cannon 111 7.7 0.056 0.070 55.901 57.260 multiply_cannon_loop 111 8.7 0.226 0.241 52.475 54.090 ls_scf_main 1 4.0 0.000 0.000 52.356 52.356 density_matrix_trs4 2 5.0 0.002 0.003 46.867 46.939 ls_scf_init_scf 1 4.0 0.000 0.000 28.635 28.636 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.472 27.532 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.370 25.390 mp_waitall_1 11031 10.9 22.491 25.384 22.491 25.384 multiply_cannon_multrec 2664 9.7 8.146 8.913 15.522 17.283 multiply_cannon_sync_h2d 2664 9.7 13.548 14.910 13.548 14.910 make_m2s 222 7.7 0.008 0.011 13.113 13.575 make_images 222 8.7 0.098 0.108 13.091 13.556 multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.755 13.033 make_images_data 222 9.7 0.004 0.005 7.649 8.313 hybrid_alltoall_any 227 10.6 0.216 1.837 6.552 8.090 dbcsr_mm_accdrv_process 4760 10.4 0.593 0.710 6.993 7.989 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.421 7.518 dbcsr_mm_accdrv_process_sort 4760 11.4 6.201 7.088 6.201 7.088 calculate_norms 4752 9.8 5.511 6.235 5.511 6.235 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.992 5.108 mp_sum_l 887 5.1 3.165 4.492 3.165 4.492 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.044 3.653 mp_irecv_dv 6231 10.9 2.027 3.625 2.027 3.625 make_images_sizes 222 9.7 0.000 0.000 0.830 3.619 mp_alltoall_i44 222 10.7 0.830 3.619 0.830 3.619 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.379 3.432 arnoldi_extremal 4 6.8 0.000 0.000 3.245 3.271 arnoldi_normal_ev 4 7.8 0.001 0.002 3.245 3.271 build_subspace 16 8.4 0.009 0.012 3.156 3.158 ls_scf_post 1 4.0 0.000 0.000 3.020 3.033 ls_scf_store_result 1 5.0 0.000 0.000 2.848 2.881 dbcsr_special_finalize 555 9.7 0.005 0.006 2.278 2.688 dbcsr_merge_single_wm 555 10.7 0.452 0.582 2.270 2.678 make_images_pack 222 9.7 2.206 2.634 2.208 2.636 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.310 2.550 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.451 2.064 2.453 dbcsr_sort_data 658 11.4 2.077 2.450 2.077 2.450 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.280 2.363 buffer_matrices_ensure_size 222 8.7 1.753 2.082 1.753 2.082 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.791 1.793 rebuild_ks_matrix 3 7.3 0.000 0.000 1.782 1.783 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.782 1.783 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.816000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 2.180317E+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 0.023 0.043 91.927 91.947 qs_energies 1 2.0 0.000 0.000 90.343 90.346 ls_scf 1 3.0 0.000 0.000 89.004 89.007 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.612 74.923 multiply_cannon 111 7.7 0.028 0.043 52.838 57.597 ls_scf_main 1 4.0 0.000 0.000 55.031 55.035 multiply_cannon_loop 111 8.7 0.136 0.146 49.988 53.515 density_matrix_trs4 2 5.0 0.002 0.003 49.316 49.578 mp_waitall_1 9105 10.9 20.943 30.798 20.943 30.798 ls_scf_init_scf 1 4.0 0.000 0.000 30.265 30.267 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.649 28.763 multiply_cannon_multrec 1332 9.7 13.256 16.976 22.502 27.331 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.181 26.188 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.621 22.262 make_m2s 222 7.7 0.007 0.008 15.118 15.730 make_images 222 8.7 1.365 1.696 15.087 15.700 dbcsr_mm_accdrv_process 4041 10.4 0.312 0.512 8.845 10.374 dbcsr_mm_accdrv_process_sort 4041 11.4 8.365 9.846 8.365 9.846 make_images_data 222 9.7 0.004 0.005 8.793 9.772 hybrid_alltoall_any 227 10.6 0.574 2.554 8.153 9.680 mp_sum_l 887 5.1 5.191 8.334 5.191 8.334 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.184 7.805 mp_irecv_dv 3311 11.0 3.164 7.739 3.164 7.739 calculate_norms 2376 9.8 6.061 6.699 6.061 6.699 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.875 6.609 multiply_cannon_sync_h2d 1332 9.7 4.939 6.359 4.939 6.359 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.981 5.216 arnoldi_extremal 4 6.8 0.000 0.000 4.688 4.711 arnoldi_normal_ev 4 7.8 0.001 0.004 4.688 4.711 build_subspace 16 8.4 0.014 0.021 4.391 4.393 ls_scf_post 1 4.0 0.000 0.000 3.708 3.712 ls_scf_store_result 1 5.0 0.000 0.000 3.429 3.530 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.139 3.382 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.240 2.750 3.242 mp_allgather_i34 111 8.7 0.837 3.111 0.837 3.111 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.598 2.682 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.176 2.650 dbcsr_data_new 4174 10.1 2.113 2.404 2.113 2.404 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.255 2.257 rebuild_ks_matrix 3 7.3 0.000 0.000 2.243 2.245 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.242 2.245 make_images_pack 222 9.7 1.818 2.119 1.820 2.121 dbcsr_sort_data 436 11.2 1.793 2.020 1.793 2.020 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.947000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 2.833519E+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 0.025 0.046 92.981 92.981 qs_energies 1 2.0 0.000 0.000 92.071 92.075 ls_scf 1 3.0 0.000 0.000 90.604 90.608 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.340 74.612 ls_scf_main 1 4.0 0.000 0.000 55.878 55.881 multiply_cannon 111 7.7 0.030 0.039 51.346 55.796 multiply_cannon_loop 111 8.7 0.117 0.129 48.633 52.524 density_matrix_trs4 2 5.0 0.002 0.003 49.949 50.083 mp_waitall_1 7281 11.0 22.980 32.478 22.980 32.478 ls_scf_init_scf 1 4.0 0.000 0.000 30.925 30.927 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.519 29.617 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.564 26.576 multiply_cannon_multrec 888 9.7 12.659 15.336 21.202 24.482 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.509 21.817 make_m2s 222 7.7 0.006 0.007 16.411 17.105 make_images 222 8.7 1.582 1.850 16.373 17.067 make_images_data 222 9.7 0.004 0.004 9.539 10.571 hybrid_alltoall_any 227 10.6 0.642 2.949 9.095 10.352 dbcsr_mm_accdrv_process 3754 10.4 0.304 0.490 8.075 9.329 dbcsr_mm_accdrv_process_sort 3754 11.4 7.641 8.839 7.641 8.839 mp_sum_l 887 5.1 4.905 8.160 4.905 8.160 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.469 7.135 mp_irecv_dv 2335 11.1 2.453 7.084 2.453 7.084 multiply_cannon_sync_h2d 888 9.7 6.074 7.076 6.074 7.076 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.575 6.761 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.715 6.291 arnoldi_extremal 4 6.8 0.000 0.000 5.150 5.162 arnoldi_normal_ev 4 7.8 0.001 0.005 5.150 5.162 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.808 5.051 build_subspace 16 8.4 0.014 0.020 4.858 4.863 calculate_norms 1584 9.8 4.339 4.788 4.339 4.788 ls_scf_post 1 4.0 0.000 0.000 3.802 3.807 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.443 3.780 mp_allgather_i34 111 8.7 0.826 3.656 0.826 3.656 dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.613 3.037 3.615 ls_scf_store_result 1 5.0 0.000 0.000 3.438 3.523 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.842 2.933 dbcsr_data_new 4116 9.9 2.114 2.464 2.114 2.464 dbcsr_sort_data 325 11.1 1.894 2.142 1.894 2.142 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.078 2.080 make_images_sizes 222 9.7 0.000 0.000 1.023 2.074 mp_alltoall_i44 222 10.7 1.022 2.073 1.022 2.073 rebuild_ks_matrix 3 7.3 0.000 0.000 2.060 2.062 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.060 2.062 dbcsr_finalize 304 7.8 0.026 0.032 1.603 1.882 make_images_pack 222 9.7 1.626 1.878 1.629 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.981000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 3.317219E+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 0.029 0.071 97.586 97.587 qs_energies 1 2.0 0.000 0.000 96.925 96.929 ls_scf 1 3.0 0.000 0.000 95.090 95.096 dbcsr_multiply_generic 111 6.7 0.017 0.019 78.781 79.005 ls_scf_main 1 4.0 0.000 0.000 59.241 59.242 multiply_cannon 111 7.7 0.040 0.105 51.571 56.274 density_matrix_trs4 2 5.0 0.002 0.003 53.130 53.235 multiply_cannon_loop 111 8.7 0.152 0.173 46.521 50.107 ls_scf_init_scf 1 4.0 0.000 0.000 32.610 32.612 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.410 31.472 mp_waitall_1 6369 11.0 22.850 30.338 22.850 30.338 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.962 28.972 multiply_cannon_multrec 1332 9.7 14.117 18.002 21.998 24.875 make_m2s 222 7.7 0.006 0.007 21.315 22.761 make_images 222 8.7 3.143 3.603 21.265 22.713 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.147 17.147 make_images_data 222 9.7 0.004 0.004 11.979 13.613 hybrid_alltoall_any 227 10.6 0.799 3.812 11.277 13.051 dbcsr_mm_accdrv_process 3641 10.4 0.277 0.473 7.515 8.998 dbcsr_mm_accdrv_process_sort 3641 11.4 7.076 8.505 7.076 8.505 mp_sum_l 887 5.1 4.302 7.595 4.302 7.595 multiply_cannon_sync_h2d 1332 9.7 5.444 6.050 5.444 6.050 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.103 6.012 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.326 5.957 mp_irecv_dv 3229 10.9 2.078 5.937 2.078 5.937 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.557 5.511 arnoldi_extremal 4 6.8 0.000 0.000 5.250 5.259 arnoldi_normal_ev 4 7.8 0.001 0.005 5.250 5.259 build_subspace 16 8.4 0.014 0.021 4.917 4.925 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.526 4.716 mp_allgather_i34 111 8.7 2.153 4.548 2.153 4.548 calculate_norms 2376 9.8 4.173 4.547 4.173 4.547 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.592 3.893 dbcsr_matrix_vector_mult_local 304 10.0 3.211 3.712 3.213 3.714 dbcsr_sort_data 658 11.4 3.094 3.367 3.094 3.367 ls_scf_post 1 4.0 0.000 0.000 3.239 3.243 dbcsr_special_finalize 555 9.7 0.006 0.007 2.837 3.187 dbcsr_merge_single_wm 555 10.7 0.541 0.655 2.829 3.179 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.007 3.079 ls_scf_store_result 1 5.0 0.000 0.000 2.982 3.035 dbcsr_data_release 10477 10.7 1.592 2.505 1.592 2.505 dbcsr_finalize 304 7.8 0.049 0.061 1.812 2.040 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.587000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2713.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 4.751782E+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 0.055 92.216 92.217 qs_energies 1 2.0 0.000 0.000 91.353 91.358 ls_scf 1 3.0 0.000 0.000 89.393 89.397 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.406 70.599 ls_scf_main 1 4.0 0.000 0.000 56.279 56.279 multiply_cannon 111 7.7 0.093 0.134 52.163 55.694 multiply_cannon_loop 111 8.7 0.088 0.094 49.609 51.040 density_matrix_trs4 2 5.0 0.002 0.002 49.296 49.364 ls_scf_init_scf 1 4.0 0.000 0.000 29.724 29.726 mp_waitall_1 5436 11.0 23.989 28.495 23.989 28.495 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.188 28.215 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.119 26.132 multiply_cannon_multrec 444 9.7 13.769 16.274 20.833 23.221 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.273 15.023 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.275 14.675 make_m2s 222 7.7 0.005 0.005 13.522 14.421 make_images 222 8.7 2.040 2.477 13.455 14.352 hybrid_alltoall_any 227 10.6 0.801 3.835 8.055 9.692 make_images_data 222 9.7 0.003 0.004 8.258 9.545 multiply_cannon_sync_h2d 444 9.7 6.735 8.256 6.735 8.256 dbcsr_mm_accdrv_process 3003 10.4 0.357 0.431 6.759 7.855 dbcsr_mm_accdrv_process_sort 3003 11.4 6.389 7.456 6.389 7.456 arnoldi_extremal 4 6.8 0.000 0.000 5.875 5.882 arnoldi_normal_ev 4 7.8 0.001 0.005 5.875 5.882 build_subspace 16 8.4 0.015 0.019 5.479 5.487 mp_sum_l 887 5.1 2.718 4.671 2.718 4.671 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.422 4.598 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.216 4.443 dbcsr_matrix_vector_mult_local 304 10.0 3.733 4.217 3.735 4.219 calculate_norms 792 9.8 3.612 3.735 3.612 3.735 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.548 3.732 mp_irecv_dv 1241 11.2 1.535 3.707 1.535 3.707 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.914 3.652 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.521 3.603 mp_allgather_i34 111 8.7 1.097 3.561 1.097 3.561 ls_scf_post 1 4.0 0.000 0.000 3.390 3.394 make_images_sizes 222 9.7 0.000 0.000 0.876 3.302 mp_alltoall_i44 222 10.7 0.875 3.302 0.875 3.302 ls_scf_store_result 1 5.0 0.000 0.000 3.185 3.213 dbcsr_finalize 304 7.8 0.062 0.077 2.193 2.293 dbcsr_data_new 4608 9.7 1.813 2.273 1.813 2.273 dbcsr_merge_all 275 8.9 0.479 0.529 2.051 2.128 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.009 2.010 rebuild_ks_matrix 3 7.3 0.000 0.000 1.977 1.978 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.977 1.978 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.944 1.944 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.217000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 8.884417E+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 0.073 0.095 105.798 105.798 qs_energies 1 2.0 0.000 0.000 104.373 104.379 ls_scf 1 3.0 0.000 0.000 101.093 101.098 dbcsr_multiply_generic 111 6.7 0.024 0.027 74.784 74.927 ls_scf_main 1 4.0 0.000 0.000 63.827 63.828 density_matrix_trs4 2 5.0 0.002 0.003 54.848 54.920 multiply_cannon 111 7.7 0.127 0.197 48.470 50.585 multiply_cannon_loop 111 8.7 0.098 0.099 45.486 46.053 ls_scf_init_scf 1 4.0 0.000 0.000 33.479 33.480 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.010 32.020 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.304 29.312 mp_waitall_1 4527 11.1 21.924 25.933 21.924 25.933 make_m2s 222 7.7 0.005 0.005 22.710 23.800 make_images 222 8.7 3.574 3.871 22.603 23.692 multiply_cannon_multrec 444 9.7 17.882 18.486 22.518 23.135 hybrid_alltoall_any 227 10.6 1.654 3.622 12.776 15.777 make_images_data 222 9.7 0.003 0.004 13.083 15.243 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.244 10.742 multiply_cannon_sync_h2d 444 9.7 8.786 8.833 8.786 8.833 arnoldi_extremal 4 6.8 0.000 0.000 7.469 7.479 arnoldi_normal_ev 4 7.8 0.002 0.009 7.468 7.479 build_subspace 16 8.4 0.026 0.036 6.922 6.933 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.555 5.710 dbcsr_matrix_vector_mult_local 304 10.0 5.136 5.445 5.138 5.447 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.100 5.194 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.849 5.118 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.360 4.447 4.569 dbcsr_mm_accdrv_process_sort 1814 11.4 4.110 4.238 4.110 4.238 ls_scf_post 1 4.0 0.000 0.000 3.786 3.793 make_images_sizes 222 9.7 0.000 0.000 1.495 3.791 mp_alltoall_i44 222 10.7 1.495 3.791 1.495 3.791 mp_allgather_i34 111 8.7 1.100 3.587 1.100 3.587 ls_scf_store_result 1 5.0 0.000 0.000 3.505 3.541 calculate_norms 792 9.8 3.234 3.277 3.234 3.277 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 3.248 3.248 dbcsr_finalize 304 7.8 0.082 0.089 3.067 3.165 dbcsr_merge_all 275 8.9 0.884 0.916 2.854 2.945 dbcsr_complete_redistribute 5 7.6 1.452 1.490 2.767 2.882 matrix_ls_to_qs 2 6.0 0.000 0.000 2.412 2.543 dbcsr_sort_data 325 11.1 2.438 2.499 2.438 2.499 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.383 2.386 dbcsr_data_new 6591 9.6 1.867 2.331 1.867 2.331 rebuild_ks_matrix 3 7.3 0.000 0.000 2.317 2.320 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.317 2.320 dbcsr_new_transposed 4 7.5 0.241 0.252 2.285 2.298 dbcsr_frobenius_norm 74 6.6 2.058 2.131 2.177 2.205 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.204 dbcsr_add_anytype 103 7.2 0.859 0.890 2.124 2.204 dbcsr_data_release 12724 10.6 1.984 2.192 1.984 2.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.798000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7000.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/19fdd643dd2c3455ba369758e991a67d2d67f502_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 588.701696E+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 4805505. 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 0.043 0.141 236.384 236.387 qs_mol_dyn_low 1 2.0 0.004 0.049 235.231 235.331 qs_forces 5 3.8 0.005 0.041 235.065 235.067 qs_energies 5 4.8 0.004 0.033 231.972 231.994 scf_env_do_scf 5 5.8 0.001 0.010 216.083 216.085 scf_env_do_scf_inner_loop 105 6.6 0.003 0.023 188.898 188.915 qs_scf_new_mos 105 7.6 0.000 0.001 147.491 147.678 qs_scf_loop_do_ot 105 8.6 0.001 0.001 147.491 147.678 ot_scf_mini 105 9.6 0.003 0.005 137.651 137.840 dbcsr_multiply_generic 1445 12.2 0.128 0.136 134.924 135.424 multiply_cannon 1445 13.2 0.275 0.285 115.782 118.113 multiply_cannon_loop 1445 14.2 2.850 3.001 113.942 115.370 velocity_verlet 4 3.0 0.006 0.024 107.630 107.631 ot_mini 105 10.6 0.001 0.003 60.330 60.453 qs_ot_get_p 112 10.4 0.001 0.001 47.438 47.774 multiply_cannon_multrec 69360 15.2 29.757 34.486 39.710 44.130 mp_waitall_1 488190 16.1 35.266 42.211 35.266 42.211 qs_ot_get_derivative 55 11.6 0.001 0.002 38.593 38.739 qs_ot_p2m_diag 40 11.0 0.020 0.030 36.253 36.327 cp_dbcsr_syevd 40 12.0 0.002 0.002 32.926 32.927 multiply_cannon_sync_h2d 69360 15.2 29.106 32.881 29.106 32.881 multiply_cannon_metrocomm3 69360 15.2 0.199 0.209 25.712 32.802 rebuild_ks_matrix 110 8.4 0.000 0.000 29.492 29.665 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.019 29.492 29.664 cp_fm_syevd 40 13.0 0.000 0.000 27.751 27.883 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.051 27.201 init_scf_loop 7 6.6 0.010 0.310 27.149 27.151 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.023 23.275 apply_single 62 13.6 0.000 0.000 23.023 23.275 cp_fm_redistribute_end 40 14.0 11.481 22.912 11.486 22.913 cp_fm_syevd_base 40 14.0 11.422 22.856 11.422 22.856 prepare_preconditioner 7 7.6 0.000 0.000 21.784 21.818 make_preconditioner 7 8.6 0.000 0.004 21.784 21.818 ot_new_cg_direction 55 11.6 0.001 0.003 21.038 21.038 qs_rho_update_rho_low 110 7.6 0.000 0.002 17.881 18.198 calculate_rho_elec 110 8.6 0.030 0.033 17.881 18.197 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.697 14.922 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.565 14.632 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.934 14.056 init_scf_run 5 5.8 0.000 0.001 13.188 13.189 scf_env_initial_rho_setup 5 6.8 0.002 0.004 13.188 13.189 mp_sum_l 4764 12.2 12.207 12.969 12.207 12.969 density_rs2pw 110 9.6 0.005 0.007 12.121 12.511 calculate_dm_sparse 110 9.5 0.000 0.001 11.873 12.033 pw_transfer 1645 12.4 0.079 0.109 11.803 11.989 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.665 11.855 dbcsr_mm_accdrv_process 154766 15.8 6.209 6.414 9.821 10.840 qs_vxc_create 110 10.4 0.002 0.004 10.446 10.499 fft_wrap_pw1pw2_240 915 15.0 1.143 1.238 10.254 10.471 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.368 10.439 cp_fm_cholesky_invert 7 10.6 10.190 10.200 10.190 10.200 check_diag 80 13.5 8.684 8.935 9.641 9.779 acc_transpose_blocks 69360 15.2 0.353 0.370 8.830 9.316 transfer_rs2pw 445 10.6 0.007 0.008 8.787 9.157 sum_up_and_integrate 60 10.3 0.001 0.003 9.030 9.041 integrate_v_rspace 60 11.3 0.002 0.003 9.013 9.024 fft3d_pb 915 16.0 2.397 2.639 8.448 8.698 calculate_first_density_matrix 1 7.0 0.000 0.006 8.304 8.322 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.014 8.296 8.313 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.855 7.928 multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.625 7.678 xc_rho_set_and_dset_create 110 12.4 0.077 0.101 7.384 7.637 xc_vxc_pw_create 60 11.3 0.039 0.051 6.980 7.032 make_m2s 2890 13.2 0.078 0.086 6.473 7.025 make_full_single_inverse 7 9.6 0.001 0.003 6.952 6.985 make_images 2890 14.2 0.240 0.260 6.367 6.919 acc_transpose_blocks_kernels 69360 16.2 0.848 0.891 6.062 6.429 xc_pw_derive 510 13.4 0.005 0.007 6.226 6.293 mp_alltoall_z22v 2340 17.7 5.470 5.748 5.470 5.748 jit_kernel_transpose 5 15.0 5.214 5.557 5.214 5.557 potential_pw2rs 60 12.3 0.003 0.004 5.230 5.282 multiply_cannon_metrocomm4 67915 15.2 0.185 0.201 2.028 4.947 mp_waitany 7680 13.5 4.351 4.775 4.351 4.775 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=236.387000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 19fdd643dd2c3455ba369758e991a67d2d67f502 Summary: empty Status: OK