=== 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: 08caac2dcc6129ef8cb92646c57da6448ab0b290 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/01 job id: 47435887 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/02 job id: 47435888 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/03 job id: 47435889 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/04 job id: 47435890 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/05 job id: 47435891 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/06 job id: 47435892 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/07 job id: 47435893 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/08 job id: 47435894 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/09 job id: 47435895 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/10 job id: 47435896 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/11 job id: 47435897 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/12 job id: 47435898 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/13 job id: 47435899 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/14 job id: 47435900 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/15 job id: 47435901 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/16 job id: 47435902 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/17 job id: 47435903 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/18 job id: 47435904 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/19 job id: 47435905 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/20 job id: 47435906 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/21 job id: 47435907 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/22 job id: 47435909 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/23 job id: 47435911 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/24 job id: 47435913 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/25 job id: 47435914 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/26 job id: 47435915 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/27 job id: 47435916 --- 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 0.022 0.034 133.862 133.863 farming_run 1 2.0 133.375 133.376 133.832 133.837 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463874E+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 1103589. 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 0.006 0.025 115.319 115.319 qs_energies 1 2.0 0.000 0.000 115.108 115.111 mp2_main 1 3.0 0.000 0.000 113.026 113.029 mp2_gpw_main 1 4.0 0.020 0.026 111.963 111.966 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.904 93.312 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.980 55.388 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.168 41.450 46.655 get_2c_integrals 1 6.0 0.008 0.009 36.993 37.753 integrate_v_rspace 273 8.0 0.441 0.454 24.827 29.803 pw_transfer 6555 10.6 0.378 0.415 27.469 28.056 fft_wrap_pw1pw2 5465 11.4 0.046 0.051 26.104 26.600 grid_integrate_task_list 273 9.0 20.625 26.095 20.625 26.095 fft_wrap_pw1pw2_100 2178 12.4 1.196 1.387 23.632 24.133 compute_2c_integrals 1 7.0 0.002 0.002 19.611 19.613 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.942 19.333 mp2_eri_2c_integrate_gpw 1 9.0 2.373 2.434 18.940 19.329 rpa_ri_compute_en 1 5.0 0.019 0.022 18.952 19.255 cp_fm_cholesky_decompose 12 8.2 17.336 18.124 17.336 18.124 cholesky_decomp 1 7.0 0.000 0.000 16.224 17.011 fft3d_s 5443 13.4 16.202 16.673 16.224 16.694 ao_to_mo_and_store_B_mult_1 272 7.0 10.715 15.297 10.715 15.297 calculate_wavefunction 272 8.0 5.408 5.559 12.535 13.160 rpa_num_int 1 6.0 0.000 0.000 10.666 10.667 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.654 10.658 calc_mat_Q 8 8.0 0.000 0.000 9.501 9.576 contract_S_to_Q 8 9.0 0.000 0.000 8.923 8.998 calc_potential_gpw 544 9.5 0.005 0.006 8.268 8.678 parallel_gemm_fm 14 9.1 0.000 0.000 8.512 8.607 parallel_gemm_fm_cosma 14 10.1 8.512 8.607 8.512 8.607 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.249 8.523 potential_pw2rs 545 10.0 0.107 0.109 7.728 8.413 create_integ_mat 1 6.0 0.022 0.028 7.783 7.784 collocate_single_gaussian 272 10.0 0.040 0.043 7.507 7.742 array2fm 1 7.0 0.000 0.000 6.695 7.214 pw_scatter_s 2720 13.7 4.413 4.683 4.413 4.683 pw_gather_s 2722 13.2 3.891 4.380 3.891 4.380 array2fm_buffer_send 1 8.0 2.982 3.191 2.982 3.191 pw_poisson_solve 545 10.5 1.109 1.146 2.177 2.418 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.961626, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 0.031 0.039 399.198 399.199 farming_run 1 2.0 398.392 398.411 399.149 399.152 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.221497E+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 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 11816912. 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 0.017 0.038 209.775 209.776 qs_energies 1 2.0 0.002 0.009 209.497 209.512 scf_env_do_scf 1 3.0 0.000 0.000 107.046 107.047 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.982 105.992 rebuild_ks_matrix 4 6.0 0.000 0.000 105.981 105.991 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.068 105.981 105.991 hfx_ks_matrix 4 8.0 0.001 0.001 105.539 105.543 integrate_four_center 4 9.0 0.143 0.452 105.538 105.542 mp2_main 1 3.0 0.002 0.021 102.135 102.145 mp2_gpw_main 1 4.0 0.040 0.116 101.182 101.197 integrate_four_center_main 4 10.0 0.110 0.599 96.716 99.419 integrate_four_center_bin 262 11.0 96.606 99.400 96.606 99.400 init_scf_loop 1 4.0 0.000 0.000 92.519 92.520 mp2_ri_gpw_compute_in 1 5.0 0.065 0.074 74.379 75.433 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 53.998 55.044 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 41.631 46.713 integrate_v_rspace 95 8.0 0.409 0.587 28.060 32.988 pw_transfer 2240 10.6 0.145 0.169 29.938 30.413 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.947 29.442 grid_integrate_task_list 95 9.0 23.298 28.444 23.298 28.444 mp2_ri_gpw_compute_en 1 5.0 0.064 0.130 26.627 28.313 ao_to_mo_and_store_B_mult_1 91 7.0 10.686 27.813 10.686 27.813 fft_wrap_pw1pw2_100 730 12.4 1.279 1.450 26.641 27.078 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.888 24.873 24.884 get_2c_integrals 1 6.0 0.001 0.012 20.293 20.323 compute_2c_integrals 1 7.0 0.002 0.003 19.266 19.280 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.871 19.140 mp2_eri_2c_integrate_gpw 1 9.0 1.747 1.881 18.869 19.139 fft3d_s 1823 13.4 18.433 18.738 18.446 18.751 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.525 14.525 calculate_wavefunction 91 8.0 2.016 2.056 9.737 9.970 potential_pw2rs 186 10.0 0.033 0.035 8.671 9.158 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.584 8.729 9.103 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.244 8.658 local_gemm 172 8.0 8.173 8.531 8.173 8.531 mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.520 7.904 8.293 calc_potential_gpw 182 9.5 0.002 0.002 7.920 8.151 collocate_single_gaussian 91 10.0 0.018 0.034 7.893 8.136 mp2_ri_gpw_compute_en_ener 172 7.0 6.357 6.432 6.357 6.432 mp_sendrecv_dm3 2068 8.0 5.926 6.324 5.926 6.324 mp_sync 37 10.5 3.432 5.865 3.432 5.865 pw_gather_s 912 13.2 4.898 5.433 4.898 5.433 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.194600, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1509.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 452.644864E+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 62385. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 467390. 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 0.019 0.036 56.363 56.364 qs_mol_dyn_low 1 2.0 0.003 0.003 56.046 56.054 qs_forces 11 3.9 0.004 0.019 55.979 55.982 qs_energies 11 4.9 0.002 0.010 54.400 54.410 scf_env_do_scf 11 5.9 0.000 0.001 47.855 47.856 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.331 45.332 qs_scf_new_mos 108 7.5 0.000 0.001 33.587 33.872 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.586 33.871 dbcsr_multiply_generic 2286 12.5 0.094 0.097 33.275 33.673 ot_scf_mini 108 9.5 0.002 0.003 31.932 32.127 multiply_cannon 2286 13.5 0.183 0.193 25.852 27.638 velocity_verlet 10 3.0 0.002 0.009 26.694 26.695 multiply_cannon_loop 2286 14.5 1.486 1.573 24.848 26.645 ot_mini 108 10.5 0.001 0.001 18.833 19.082 qs_ot_get_derivative 108 11.5 0.001 0.001 15.960 16.143 mp_waitall_1 245248 16.5 8.355 14.557 8.355 14.557 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.554 12.788 multiply_cannon_multrec 54864 15.5 4.275 6.776 7.759 11.318 rebuild_ks_matrix 119 8.3 0.000 0.000 8.781 8.925 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.781 8.925 qs_ot_get_p 119 10.4 0.001 0.002 8.438 8.714 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.779 7.903 multiply_cannon_sync_h2d 54864 15.5 5.916 6.787 5.916 6.787 mp_sum_l 7287 12.8 4.628 6.170 4.628 6.170 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.370 5.837 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.425 5.467 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.242 5.353 qs_rho_update_rho_low 119 7.7 0.000 0.001 5.196 5.292 calculate_rho_elec 119 8.7 0.012 0.017 5.195 5.292 sum_up_and_integrate 119 10.3 0.012 0.014 5.216 5.229 integrate_v_rspace 119 11.3 0.002 0.004 5.205 5.218 init_scf_run 11 5.9 0.000 0.001 5.146 5.146 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.145 5.146 dbcsr_mm_accdrv_process 76910 16.1 1.146 1.833 3.404 4.763 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.653 4.654 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.309 4.311 cp_fm_redistribute_end 50 14.0 2.199 4.274 2.208 4.279 cp_fm_diag_elpa_base 50 14.0 2.061 4.148 2.066 4.155 rs_pw_transfer 974 11.9 0.012 0.013 3.586 3.745 calculate_dm_sparse 119 9.5 0.000 0.001 3.014 3.183 density_rs2pw 119 9.7 0.004 0.005 3.070 3.178 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.950 3.151 apply_single 119 13.6 0.000 0.000 2.950 3.151 multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.569 2.939 jit_kernel_multiply 13 15.8 2.197 2.840 2.197 2.840 calculate_first_density_matrix 1 7.0 0.000 0.002 2.814 2.818 ot_diis_step 108 11.5 0.006 0.006 2.658 2.659 pw_transfer 1439 11.6 0.052 0.058 2.523 2.621 make_m2s 4572 13.5 0.054 0.056 2.488 2.595 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.447 2.548 potential_pw2rs 119 12.3 0.004 0.004 2.494 2.532 make_images 4572 14.5 0.133 0.139 2.405 2.511 init_scf_loop 11 6.9 0.003 0.024 2.498 2.498 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.467 2.470 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.402 2.454 acc_transpose_blocks 54864 15.5 0.225 0.254 1.827 2.335 wfi_extrapolate 11 7.9 0.001 0.001 2.237 2.237 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.138 2.188 fft3d_ps 1201 14.6 0.380 0.489 2.091 2.188 grid_integrate_task_list 119 12.3 2.013 2.131 2.013 2.131 fft_wrap_pw1pw2_140 487 13.2 0.183 0.203 1.880 1.983 mp_sum_d 4135 12.0 1.245 1.956 1.245 1.956 mp_alltoall_d11v 2130 13.8 1.622 1.824 1.622 1.824 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.544 1.558 mp_waitany 12084 13.8 1.368 1.555 1.368 1.555 grid_collocate_task_list 119 9.7 1.352 1.418 1.352 1.418 make_images_sizes 4572 15.5 0.004 0.004 1.080 1.366 mp_alltoall_i44 4572 16.5 1.076 1.362 1.076 1.362 mp_alltoall_z22v 1201 16.6 1.220 1.291 1.220 1.291 prepare_preconditioner 11 7.9 0.000 0.001 1.254 1.288 make_preconditioner 11 8.9 0.000 0.002 1.254 1.288 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.191 1.230 acc_transpose_blocks_kernels 54864 16.5 0.243 0.379 0.837 1.146 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.364000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.414214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 488.742912E+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 62664. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 2159689. 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 0.018 0.033 43.278 43.279 qs_mol_dyn_low 1 2.0 0.003 0.003 42.901 42.911 qs_forces 11 3.9 0.002 0.004 42.842 42.843 qs_energies 11 4.9 0.006 0.041 41.029 41.034 scf_env_do_scf 11 5.9 0.001 0.002 35.423 35.423 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 32.407 32.409 dbcsr_multiply_generic 2286 12.5 0.103 0.105 22.693 23.186 qs_scf_new_mos 108 7.5 0.001 0.001 22.006 22.245 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.006 22.244 ot_scf_mini 108 9.5 0.002 0.003 21.027 21.189 velocity_verlet 10 3.0 0.004 0.008 20.020 20.021 multiply_cannon 2286 13.5 0.208 0.217 16.933 18.885 multiply_cannon_loop 2286 14.5 0.914 0.978 15.613 17.614 ot_mini 108 10.5 0.001 0.001 12.694 12.934 mp_waitall_1 200699 16.5 6.552 11.972 6.552 11.972 qs_ot_get_derivative 108 11.5 0.001 0.001 10.122 10.291 multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.438 9.735 multiply_cannon_multrec 27432 15.5 1.967 4.440 6.051 8.897 rebuild_ks_matrix 119 8.3 0.000 0.000 7.921 8.090 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.025 7.920 8.089 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.982 7.134 dbcsr_mm_accdrv_process 47894 16.0 3.104 5.232 4.014 5.929 qs_ot_get_p 119 10.4 0.001 0.001 5.304 5.543 sum_up_and_integrate 119 10.3 0.024 0.027 4.828 4.839 integrate_v_rspace 119 11.3 0.002 0.003 4.803 4.818 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.793 4.622 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.507 4.550 calculate_rho_elec 119 8.7 0.021 0.024 4.507 4.549 mp_sum_l 7287 12.8 2.390 4.312 2.390 4.312 init_scf_run 11 5.9 0.000 0.001 4.272 4.273 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.272 4.272 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.108 4.183 apply_single 119 13.6 0.000 0.000 3.107 4.183 rs_pw_transfer 974 11.9 0.010 0.011 3.568 4.043 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.568 3.590 make_m2s 4572 13.5 0.053 0.054 2.940 3.239 density_rs2pw 119 9.7 0.004 0.004 2.738 3.217 make_images 4572 14.5 0.201 0.237 2.850 3.147 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.088 3.089 init_scf_loop 11 6.9 0.001 0.004 2.980 2.983 multiply_cannon_sync_h2d 27432 15.5 2.098 2.744 2.098 2.744 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.614 2.615 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.486 2.574 cp_fm_redistribute_end 50 14.0 1.318 2.568 1.327 2.573 potential_pw2rs 119 12.3 0.006 0.006 2.518 2.536 calculate_first_density_matrix 1 7.0 0.000 0.001 2.524 2.526 ot_diis_step 108 11.5 0.011 0.011 2.490 2.491 cp_fm_diag_elpa_base 50 14.0 1.208 2.448 1.239 2.490 calculate_dm_sparse 119 9.5 0.000 0.001 2.234 2.320 pw_transfer 1439 11.6 0.066 0.069 2.212 2.259 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.119 2.168 jit_kernel_multiply 10 16.0 0.858 2.125 0.858 2.125 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.047 2.048 prepare_preconditioner 11 7.9 0.000 0.000 1.968 1.996 make_preconditioner 11 8.9 0.000 0.002 1.968 1.996 grid_integrate_task_list 119 12.3 1.841 1.924 1.841 1.924 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.850 1.913 make_images_data 4572 15.5 0.044 0.051 1.310 1.866 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.781 1.831 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.134 1.735 fft3d_ps 1201 14.6 0.524 0.580 1.670 1.717 wfi_extrapolate 11 7.9 0.001 0.001 1.665 1.665 fft_wrap_pw1pw2_140 487 13.2 0.202 0.211 1.537 1.582 mp_allgather_i34 2286 14.5 0.761 1.573 0.761 1.573 acc_transpose_blocks 27432 15.5 0.110 0.115 1.239 1.562 mp_alltoall_d11v 2130 13.8 1.435 1.539 1.435 1.539 grid_collocate_task_list 119 9.7 1.276 1.413 1.276 1.413 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.387 1.397 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.285 1.342 mp_sum_d 4135 12.0 0.682 1.162 0.682 1.162 make_images_sizes 4572 15.5 0.005 0.005 0.813 1.138 mp_alltoall_i44 4572 16.5 0.808 1.134 0.808 1.134 mp_waitany 5720 13.7 0.581 1.081 0.581 1.081 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.145 0.585 1.055 rs_pw_transfer_PW2RS_50 119 14.3 0.585 0.604 0.959 1.042 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.003 1.020 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.976 0.977 mp_alltoall_z22v 1201 16.6 0.858 0.958 0.858 0.958 cp_fm_cholesky_invert 11 10.9 0.952 0.958 0.952 0.958 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.689 0.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=43.279000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.545455, yerr=2.189381 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 520.425472E+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 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1799826. 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 0.013 0.027 37.441 37.442 qs_mol_dyn_low 1 2.0 0.003 0.003 37.218 37.225 qs_forces 11 3.9 0.002 0.003 37.098 37.099 qs_energies 11 4.9 0.001 0.001 35.443 35.446 scf_env_do_scf 11 5.9 0.000 0.001 30.409 30.409 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 27.289 27.289 dbcsr_multiply_generic 2286 12.5 0.097 0.098 17.888 18.061 velocity_verlet 10 3.0 0.001 0.002 17.446 17.450 qs_scf_new_mos 108 7.5 0.001 0.001 17.298 17.310 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.298 17.310 ot_scf_mini 108 9.5 0.002 0.002 16.534 16.544 multiply_cannon 2286 13.5 0.195 0.202 13.731 14.517 multiply_cannon_loop 2286 14.5 0.642 0.676 12.786 13.707 ot_mini 108 10.5 0.001 0.001 9.972 9.987 qs_ot_get_derivative 108 11.5 0.001 0.001 8.404 8.414 rebuild_ks_matrix 119 8.3 0.000 0.000 7.394 7.417 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 7.393 7.417 multiply_cannon_multrec 18288 15.5 1.961 3.046 6.807 7.247 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.569 6.590 dbcsr_mm_accdrv_process 38222 16.0 4.075 5.271 4.761 5.699 mp_waitall_1 158411 16.6 4.102 5.428 4.102 5.428 sum_up_and_integrate 119 10.3 0.030 0.031 4.917 4.923 integrate_v_rspace 119 11.3 0.002 0.003 4.887 4.896 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.468 4.476 calculate_rho_elec 119 8.7 0.031 0.031 4.467 4.476 qs_ot_get_p 119 10.4 0.001 0.001 4.235 4.255 rs_pw_transfer 974 11.9 0.009 0.010 3.784 4.022 init_scf_run 11 5.9 0.000 0.001 3.807 3.807 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.806 3.807 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.919 3.527 density_rs2pw 119 9.7 0.004 0.004 2.917 3.176 init_scf_loop 11 6.9 0.000 0.000 3.095 3.096 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.792 2.910 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.872 2.879 make_m2s 4572 13.5 0.045 0.046 2.490 2.678 potential_pw2rs 119 12.3 0.007 0.008 2.623 2.658 make_images 4572 14.5 0.192 0.205 2.404 2.590 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.551 2.552 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.071 2.391 apply_single 119 13.6 0.000 0.000 2.071 2.391 calculate_first_density_matrix 1 7.0 0.000 0.000 2.344 2.345 pw_transfer 1439 11.6 0.066 0.070 2.249 2.272 prepare_preconditioner 11 7.9 0.000 0.000 2.220 2.224 make_preconditioner 11 8.9 0.000 0.000 2.220 2.224 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.193 2.203 cp_fm_diag_elpa_base 50 14.0 2.164 2.182 2.191 2.200 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.155 2.180 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.050 2.143 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.960 1.968 grid_integrate_task_list 119 12.3 1.786 1.921 1.786 1.921 calculate_dm_sparse 119 9.5 0.000 0.001 1.854 1.869 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.749 1.751 jit_kernel_multiply 7 16.2 0.634 1.739 0.634 1.739 fft3d_ps 1201 14.6 0.532 0.549 1.645 1.669 mp_sum_l 7287 12.8 1.273 1.622 1.273 1.622 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.553 1.561 fft_wrap_pw1pw2_140 487 13.2 0.252 0.260 1.528 1.554 multiply_cannon_sync_h2d 18288 15.5 1.356 1.539 1.356 1.539 ot_diis_step 108 11.5 0.011 0.012 1.538 1.538 make_images_data 4572 15.5 0.045 0.049 1.087 1.403 grid_collocate_task_list 119 9.7 1.246 1.395 1.246 1.395 wfi_extrapolate 11 7.9 0.001 0.001 1.386 1.387 acc_transpose_blocks 18288 15.5 0.076 0.079 1.251 1.270 hybrid_alltoall_any 4725 16.4 0.056 0.114 0.906 1.237 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.199 1.205 multiply_cannon_metrocomm1 18288 15.5 0.028 0.030 0.525 1.158 mp_alltoall_d11v 2130 13.8 0.929 1.073 0.929 1.073 mp_sendrecv_dv 11067 12.7 0.986 1.018 0.986 1.018 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.987 1.015 make_images_sizes 4572 15.5 0.005 0.005 0.703 1.012 mp_alltoall_i44 4572 16.5 0.698 1.007 0.698 1.007 mp_alltoall_z22v 1201 16.6 0.926 0.993 0.926 0.993 cp_fm_cholesky_invert 11 10.9 0.965 0.969 0.965 0.969 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.957 0.958 rs_pw_transfer_PW2RS_50 119 14.3 0.402 0.411 0.785 0.915 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.897 0.899 rs_pw_transfer_RS2PW_50 119 11.7 0.242 0.250 0.794 0.875 mp_waitany 9880 13.7 0.595 0.870 0.595 0.870 mp_allgather_i34 2286 14.5 0.406 0.856 0.406 0.856 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.560 0.824 acc_transpose_blocks_kernels 18288 16.5 0.209 0.219 0.796 0.807 dbcsr_complete_redistribute 329 12.2 0.094 0.106 0.661 0.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=37.442000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.454545, yerr=1.499311 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 556.490752E+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 63496. 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 0.029 0.043 40.079 40.080 qs_mol_dyn_low 1 2.0 0.003 0.003 39.789 39.795 qs_forces 11 3.9 0.002 0.003 39.290 39.292 qs_energies 11 4.9 0.001 0.007 37.473 37.477 scf_env_do_scf 11 5.9 0.001 0.008 32.125 32.127 scf_env_do_scf_inner_loop 108 6.5 0.006 0.031 28.050 28.052 velocity_verlet 10 3.0 0.001 0.002 20.251 20.271 dbcsr_multiply_generic 2286 12.5 0.099 0.104 19.220 19.339 qs_scf_new_mos 108 7.5 0.001 0.001 17.977 18.031 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.976 18.030 ot_scf_mini 108 9.5 0.004 0.013 16.995 17.046 multiply_cannon 2286 13.5 0.225 0.254 14.693 15.219 multiply_cannon_loop 2286 14.5 0.953 0.988 13.606 13.937 ot_mini 108 10.5 0.001 0.001 10.032 10.097 multiply_cannon_multrec 27432 15.5 2.365 3.073 8.625 8.994 qs_ot_get_derivative 108 11.5 0.001 0.001 8.167 8.220 rebuild_ks_matrix 119 8.3 0.000 0.000 7.485 7.542 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.484 7.541 dbcsr_mm_accdrv_process 47916 15.9 5.195 7.041 6.169 7.358 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.669 6.719 sum_up_and_integrate 119 10.3 0.035 0.037 4.622 4.631 integrate_v_rspace 119 11.3 0.004 0.012 4.587 4.597 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.473 4.505 calculate_rho_elec 119 8.7 0.040 0.046 4.473 4.505 qs_ot_get_p 119 10.4 0.001 0.001 4.226 4.293 init_scf_loop 11 6.9 0.006 0.048 4.046 4.047 init_scf_run 11 5.9 0.000 0.001 3.909 3.909 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.909 3.909 rs_pw_transfer 974 11.9 0.009 0.010 3.294 3.504 mp_waitall_1 137007 16.6 2.866 3.499 2.866 3.499 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.023 3.425 make_m2s 4572 13.5 0.055 0.056 2.949 3.054 prepare_preconditioner 11 7.9 0.000 0.000 3.030 3.038 make_preconditioner 11 8.9 0.000 0.001 3.030 3.038 density_rs2pw 119 9.7 0.004 0.004 2.811 3.003 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.613 2.955 make_images 4572 14.5 0.271 0.330 2.842 2.950 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.651 2.664 pw_transfer 1439 11.6 0.066 0.070 2.382 2.418 potential_pw2rs 119 12.3 0.009 0.009 2.320 2.334 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.289 2.328 calculate_first_density_matrix 1 7.0 0.000 0.003 2.304 2.305 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.285 2.286 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.253 2.278 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.078 2.211 apply_single 119 13.6 0.000 0.000 2.078 2.211 calculate_dm_sparse 119 9.5 0.000 0.000 2.094 2.141 jit_kernel_multiply 11 15.9 0.912 2.001 0.912 2.001 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.931 1.941 cp_fm_diag_elpa_base 50 14.0 1.889 1.909 1.929 1.939 grid_integrate_task_list 119 12.3 1.813 1.895 1.813 1.895 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.871 1.873 ot_diis_step 108 11.5 0.012 0.012 1.821 1.821 fft_wrap_pw1pw2_140 487 13.2 0.288 0.300 1.736 1.777 fft3d_ps 1201 14.6 0.558 0.609 1.728 1.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.664 1.681 wfi_extrapolate 11 7.9 0.001 0.001 1.531 1.531 acc_transpose_blocks 27432 15.5 0.111 0.114 1.475 1.497 make_images_data 4572 15.5 0.044 0.048 1.244 1.455 mp_sum_l 7287 12.8 1.157 1.434 1.157 1.434 grid_collocate_task_list 119 9.7 1.251 1.362 1.251 1.362 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.765 1.339 hybrid_alltoall_any 4725 16.4 0.063 0.152 1.023 1.263 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.254 dbcsr_complete_redistribute 329 12.2 0.120 0.145 0.963 1.245 cp_fm_upper_to_full 72 14.2 0.853 1.216 0.853 1.216 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.183 1.196 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.120 1.121 mp_alltoall_d11v 2130 13.8 0.980 1.086 0.980 1.086 mp_alltoall_z22v 1201 16.6 1.054 1.080 1.054 1.080 multiply_cannon_sync_h2d 27432 15.5 0.974 1.038 0.974 1.038 cp_fm_cholesky_invert 11 10.9 1.006 1.010 1.006 1.010 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.679 0.957 make_images_sizes 4572 15.5 0.005 0.005 0.659 0.924 mp_alltoall_i44 4572 16.5 0.655 0.919 0.655 0.919 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.911 0.916 mp_sendrecv_dv 8211 12.7 0.863 0.884 0.863 0.884 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.796 0.872 acc_transpose_blocks_kernels 27432 16.5 0.267 0.274 0.833 0.846 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=40.080000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.363636, yerr=2.900556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 602.603520E+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 63495. 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 0.013 0.029 32.638 32.638 qs_mol_dyn_low 1 2.0 0.003 0.003 32.455 32.465 qs_forces 11 3.9 0.002 0.003 32.394 32.397 qs_energies 11 4.9 0.001 0.001 30.584 30.591 scf_env_do_scf 11 5.9 0.000 0.001 25.577 25.577 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.524 22.525 velocity_verlet 10 3.0 0.002 0.002 16.595 16.598 dbcsr_multiply_generic 2286 12.5 0.093 0.097 13.640 13.793 qs_scf_new_mos 108 7.5 0.001 0.001 13.068 13.113 qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.067 13.112 ot_scf_mini 108 9.5 0.002 0.002 12.287 12.322 multiply_cannon 2286 13.5 0.229 0.236 10.176 10.978 multiply_cannon_loop 2286 14.5 0.335 0.345 9.115 9.462 rebuild_ks_matrix 119 8.3 0.000 0.000 6.858 6.910 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.858 6.909 ot_mini 108 10.5 0.001 0.001 6.653 6.693 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.131 6.178 multiply_cannon_multrec 9144 15.5 1.594 1.815 5.761 5.993 qs_ot_get_derivative 108 11.5 0.001 0.001 5.265 5.301 sum_up_and_integrate 119 10.3 0.038 0.041 4.410 4.415 integrate_v_rspace 119 11.3 0.003 0.003 4.372 4.378 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.309 4.318 calculate_rho_elec 119 8.7 0.060 0.061 4.308 4.318 dbcsr_mm_accdrv_process 12550 15.8 3.415 4.100 4.065 4.142 qs_ot_get_p 119 10.4 0.001 0.001 3.642 3.687 init_scf_run 11 5.9 0.000 0.001 3.497 3.497 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.497 3.497 mp_waitall_1 115863 16.7 2.712 3.217 2.712 3.217 init_scf_loop 11 6.9 0.000 0.000 3.025 3.027 rs_pw_transfer 974 11.9 0.008 0.008 2.654 2.829 density_rs2pw 119 9.7 0.004 0.004 2.522 2.692 make_m2s 4572 13.5 0.035 0.036 2.413 2.666 make_images 4572 14.5 0.267 0.301 2.322 2.575 pw_transfer 1439 11.6 0.066 0.069 2.431 2.450 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.415 2.420 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.336 2.358 prepare_preconditioner 11 7.9 0.000 0.000 2.190 2.197 make_preconditioner 11 8.9 0.000 0.000 2.190 2.197 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.157 2.158 calculate_first_density_matrix 1 7.0 0.000 0.000 2.124 2.126 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.058 2.098 grid_integrate_task_list 119 12.3 1.905 2.032 1.905 2.032 potential_pw2rs 119 12.3 0.010 0.010 2.018 2.031 calculate_dm_sparse 119 9.5 0.000 0.000 1.857 1.883 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.797 1.822 fft_wrap_pw1pw2_140 487 13.2 0.365 0.373 1.789 1.808 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.784 1.791 cp_fm_diag_elpa_base 50 14.0 1.747 1.766 1.782 1.789 fft3d_ps 1201 14.6 0.563 0.577 1.668 1.685 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.585 1.587 make_images_data 4572 15.5 0.038 0.042 1.121 1.587 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.539 1.554 hybrid_alltoall_any 4725 16.4 0.063 0.176 0.995 1.511 grid_collocate_task_list 119 9.7 1.345 1.476 1.345 1.476 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.389 1.402 ot_diis_step 108 11.5 0.013 0.013 1.357 1.358 wfi_extrapolate 11 7.9 0.001 0.001 1.306 1.307 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.216 1.275 apply_single 119 13.6 0.000 0.000 1.215 1.275 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.251 1.255 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.180 1.188 cp_fm_cholesky_invert 11 10.9 1.157 1.160 1.157 1.160 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.785 1.125 mp_alltoall_d11v 2130 13.8 0.941 1.116 0.941 1.116 jit_kernel_multiply 6 15.5 0.611 1.045 0.611 1.045 mp_alltoall_z22v 1201 16.6 0.979 1.016 0.979 1.016 make_images_sizes 4572 15.5 0.005 0.005 0.621 0.943 mp_alltoall_i44 4572 16.5 0.616 0.938 0.616 0.938 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.923 acc_transpose_blocks 9144 15.5 0.038 0.041 0.905 0.914 mp_allgather_i34 2286 14.5 0.392 0.908 0.392 0.908 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.853 0.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.852 0.856 mp_sum_l 7287 12.8 0.619 0.843 0.619 0.843 multiply_cannon_sync_h2d 9144 15.5 0.698 0.763 0.698 0.763 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.700 0.750 dbcsr_complete_redistribute 329 12.2 0.161 0.169 0.643 0.678 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.658 0.669 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=32.638000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.545455, yerr=3.916483 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 743.604224E+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 63729. 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 0.017 0.035 47.552 47.552 qs_mol_dyn_low 1 2.0 0.003 0.003 47.285 47.291 qs_forces 11 3.9 0.002 0.002 47.225 47.226 qs_energies 11 4.9 0.001 0.001 45.127 45.132 scf_env_do_scf 11 5.9 0.001 0.001 38.988 38.988 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 30.232 30.233 velocity_verlet 10 3.0 0.002 0.002 25.903 25.908 dbcsr_multiply_generic 2286 12.5 0.103 0.104 19.601 19.772 qs_scf_new_mos 108 7.5 0.001 0.001 19.018 19.104 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.017 19.104 ot_scf_mini 108 9.5 0.002 0.002 17.813 17.902 multiply_cannon 2286 13.5 0.304 0.310 14.472 15.648 multiply_cannon_loop 2286 14.5 0.349 0.354 12.954 13.974 ot_mini 108 10.5 0.001 0.001 10.203 10.326 init_scf_loop 11 6.9 0.000 0.000 8.723 8.725 multiply_cannon_multrec 9144 15.5 3.422 4.948 8.582 8.707 rebuild_ks_matrix 119 8.3 0.000 0.000 8.201 8.350 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 8.200 8.350 qs_ot_get_derivative 108 11.5 0.001 0.001 8.011 8.098 prepare_preconditioner 11 7.9 0.000 0.000 7.666 7.680 make_preconditioner 11 8.9 0.000 0.000 7.666 7.680 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.411 7.547 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.175 7.544 dbcsr_mm_accdrv_process 12550 15.8 4.210 5.648 5.036 6.366 mp_waitall_1 94719 16.7 3.870 5.093 3.870 5.093 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.019 5.070 calculate_rho_elec 119 8.7 0.118 0.121 5.019 5.069 qs_ot_get_p 119 10.4 0.001 0.001 4.510 4.659 sum_up_and_integrate 119 10.3 0.065 0.066 4.649 4.656 cp_fm_upper_to_full 72 14.2 3.227 4.652 3.227 4.652 integrate_v_rspace 119 11.3 0.003 0.003 4.584 4.592 init_scf_run 11 5.9 0.000 0.001 3.984 3.984 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.984 3.984 make_m2s 4572 13.5 0.038 0.038 3.210 3.523 make_images 4572 14.5 0.351 0.381 3.088 3.399 pw_transfer 1439 11.6 0.069 0.070 3.242 3.251 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.785 3.192 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.144 3.152 dbcsr_complete_redistribute 329 12.2 0.280 0.286 2.170 3.025 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.901 2.886 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.869 2.871 density_rs2pw 119 9.7 0.004 0.004 2.773 2.796 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.782 2.619 fft_wrap_pw1pw2_140 487 13.2 0.630 0.651 2.551 2.563 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.291 2.560 apply_single 119 13.6 0.000 0.000 2.291 2.560 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.518 2.519 mp_alltoall_i22 627 13.8 1.553 2.426 1.553 2.426 calculate_dm_sparse 119 9.5 0.000 0.000 2.342 2.390 calculate_first_density_matrix 1 7.0 0.000 0.000 2.275 2.325 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.269 2.318 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.485 2.312 rs_pw_transfer 974 11.9 0.009 0.009 2.150 2.191 fft3d_ps 1201 14.6 0.598 0.609 2.148 2.164 grid_integrate_task_list 119 12.3 2.096 2.157 2.096 2.157 mp_sum_l 7287 12.8 1.371 2.152 1.371 2.152 ot_diis_step 108 11.5 0.014 0.015 2.139 2.140 make_images_data 4572 15.5 0.042 0.045 1.693 2.122 hybrid_alltoall_any 4725 16.4 0.088 0.148 1.665 2.106 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.058 2.059 cp_fm_diag_elpa_base 50 14.0 1.897 1.956 2.056 2.056 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.997 1.997 cp_fm_cholesky_invert 11 10.9 1.975 1.979 1.975 1.979 potential_pw2rs 119 12.3 0.014 0.014 1.896 1.898 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.834 1.836 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.633 1.664 wfi_extrapolate 11 7.9 0.001 0.001 1.582 1.582 grid_collocate_task_list 119 9.7 1.535 1.578 1.535 1.578 mp_alltoall_d11v 2130 13.8 1.465 1.525 1.465 1.525 mp_alltoall_z22v 1201 16.6 1.413 1.449 1.413 1.449 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.360 1.399 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.305 1.350 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.164 1.178 mp_allgather_i34 2286 14.5 0.499 1.153 0.499 1.153 multiply_cannon_sync_h2d 9144 15.5 1.043 1.047 1.043 1.047 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.006 1.019 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.019 jit_kernel_multiply 6 15.5 0.798 1.011 0.798 1.011 qs_create_task_list 11 7.9 0.009 0.023 0.958 0.971 generate_qs_task_list 11 8.9 0.367 0.386 0.949 0.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=47.552000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=699.818182, yerr=13.729982 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.227520E+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 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1628083. 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 0.026 0.097 88.639 88.641 qs_mol_dyn_low 1 2.0 0.003 0.009 88.197 88.212 qs_forces 11 3.9 0.003 0.005 88.107 88.109 qs_energies 11 4.9 0.001 0.002 85.139 85.159 scf_env_do_scf 11 5.9 0.001 0.002 75.513 75.516 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 69.285 69.285 dbcsr_multiply_generic 2055 12.4 0.109 0.111 53.019 53.335 qs_scf_new_mos 99 7.5 0.000 0.001 50.585 50.740 qs_scf_loop_do_ot 99 8.5 0.001 0.001 50.584 50.739 ot_scf_mini 99 9.5 0.002 0.003 48.121 48.247 velocity_verlet 10 3.0 0.001 0.002 44.777 44.778 multiply_cannon 2055 13.4 0.179 0.183 43.317 44.538 multiply_cannon_loop 2055 14.4 1.521 1.551 42.195 43.221 ot_mini 99 10.5 0.001 0.001 27.751 27.842 qs_ot_get_derivative 99 11.5 0.001 0.002 20.941 21.056 multiply_cannon_multrec 49320 15.4 12.290 13.087 17.150 17.847 rebuild_ks_matrix 110 8.3 0.000 0.000 15.346 15.519 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.017 15.345 15.518 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.466 13.616 mp_waitall_1 220248 16.4 12.271 13.560 12.271 13.560 qs_ot_get_p 110 10.4 0.001 0.001 11.648 11.767 multiply_cannon_sync_h2d 49320 15.4 10.112 10.633 10.112 10.633 qs_ot_p2m_diag 48 11.0 0.013 0.019 8.122 8.168 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.619 8.122 multiply_cannon_metrocomm3 49320 15.4 0.078 0.082 7.015 8.100 sum_up_and_integrate 110 10.3 0.036 0.044 7.742 7.759 integrate_v_rspace 110 11.3 0.003 0.003 7.705 7.729 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.164 7.660 apply_single 110 13.6 0.000 0.001 7.164 7.660 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.421 7.539 calculate_rho_elec 110 8.6 0.021 0.026 7.420 7.538 init_scf_run 11 5.9 0.000 0.001 7.501 7.501 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.501 7.501 cp_dbcsr_syevd 48 12.0 0.002 0.003 7.100 7.101 ot_diis_step 99 11.5 0.006 0.007 6.560 6.561 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.355 6.424 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.329 6.352 cp_fm_diag_elpa_base 48 14.0 6.311 6.340 6.327 6.350 init_scf_loop 11 6.9 0.000 0.000 6.199 6.200 mp_sum_l 6594 12.7 4.928 5.916 4.928 5.916 dbcsr_mm_accdrv_process 87628 16.1 1.934 2.012 4.736 5.024 rs_pw_transfer 902 11.9 0.011 0.013 4.471 5.003 density_rs2pw 110 9.6 0.004 0.005 4.170 4.691 make_m2s 4110 13.4 0.062 0.066 4.383 4.517 calculate_dm_sparse 110 9.5 0.001 0.001 4.341 4.446 make_images 4110 14.4 0.178 0.192 4.284 4.422 multiply_cannon_metrocomm1 49320 15.4 0.061 0.063 2.978 4.361 wfi_extrapolate 11 7.9 0.001 0.003 4.235 4.235 pw_transfer 1331 11.6 0.056 0.070 3.882 3.989 prepare_preconditioner 11 7.9 0.000 0.000 3.928 3.951 make_preconditioner 11 8.9 0.000 0.000 3.928 3.951 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.792 3.902 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.721 3.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.585 3.590 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.456 3.515 grid_integrate_task_list 110 12.3 3.247 3.397 3.247 3.397 potential_pw2rs 110 12.3 0.006 0.006 3.237 3.306 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.219 3.269 fft_wrap_pw1pw2_140 451 13.1 0.452 0.499 3.114 3.228 calculate_first_density_matrix 1 7.0 0.000 0.001 3.139 3.149 fft3d_ps 1111 14.6 0.794 0.889 2.987 3.074 acc_transpose_blocks 49320 15.4 0.208 0.218 2.288 2.711 mp_alltoall_d11v 2046 13.8 2.119 2.563 2.119 2.563 jit_kernel_multiply 13 15.9 2.525 2.552 2.525 2.552 grid_collocate_task_list 110 9.6 2.154 2.349 2.154 2.349 mp_waitany 14300 13.8 1.812 2.318 1.812 2.318 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.152 2.187 cp_fm_cholesky_invert 11 10.9 2.141 2.146 2.141 2.146 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.012 2.039 mp_alltoall_z22v 1111 16.6 1.835 2.010 1.835 2.010 make_images_data 4110 15.4 0.042 0.045 1.816 2.000 mp_sum_d 3889 11.9 1.433 1.947 1.433 1.947 hybrid_alltoall_any 4261 16.3 0.082 0.477 1.551 1.854 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=88.641000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.727273, yerr=2.831348 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 586.702848E+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 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1414599. 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 0.012 0.028 71.957 71.958 qs_mol_dyn_low 1 2.0 0.003 0.003 71.426 71.435 qs_forces 11 3.9 0.003 0.003 71.246 71.247 qs_energies 11 4.9 0.001 0.001 67.857 67.861 scf_env_do_scf 11 5.9 0.001 0.001 58.910 58.913 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.769 50.769 dbcsr_multiply_generic 2055 12.4 0.117 0.120 38.346 38.575 velocity_verlet 10 3.0 0.005 0.011 37.635 37.638 qs_scf_new_mos 99 7.5 0.001 0.001 34.103 34.255 qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.102 34.255 multiply_cannon 2055 13.4 0.221 0.242 31.447 32.743 ot_scf_mini 99 9.5 0.003 0.003 32.438 32.590 multiply_cannon_loop 2055 14.4 0.929 0.947 30.065 30.897 ot_mini 99 10.5 0.001 0.001 18.679 18.831 multiply_cannon_multrec 24660 15.4 7.609 9.180 14.066 15.565 rebuild_ks_matrix 110 8.3 0.000 0.000 13.977 14.062 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.021 13.977 14.061 qs_ot_get_derivative 99 11.5 0.001 0.001 12.820 12.978 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.290 12.367 mp_waitall_1 176588 16.5 7.844 10.753 7.844 10.753 multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.215 8.154 init_scf_loop 11 6.9 0.000 0.000 8.098 8.099 multiply_cannon_sync_h2d 24660 15.4 7.039 8.038 7.039 8.038 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.537 7.265 apply_single 110 13.6 0.000 0.001 6.537 7.265 qs_ot_get_p 110 10.4 0.001 0.001 7.056 7.218 sum_up_and_integrate 110 10.3 0.052 0.058 6.835 6.846 integrate_v_rspace 110 11.3 0.002 0.003 6.783 6.795 dbcsr_mm_accdrv_process 52282 16.1 4.751 5.774 6.294 6.589 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.512 6.523 init_scf_run 11 5.9 0.000 0.001 6.522 6.523 calculate_rho_elec 110 8.6 0.040 0.048 6.511 6.523 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.522 6.523 prepare_preconditioner 11 7.9 0.000 0.000 6.046 6.071 make_preconditioner 11 8.9 0.000 0.000 6.046 6.071 ot_diis_step 99 11.5 0.010 0.010 5.807 5.807 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.624 5.798 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.792 5.497 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.025 5.045 make_m2s 4110 13.4 0.057 0.060 4.372 4.855 make_images 4110 14.4 0.400 0.442 4.259 4.739 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.579 4.579 density_rs2pw 110 9.6 0.004 0.005 3.631 4.162 rs_pw_transfer 902 11.9 0.012 0.014 3.481 4.050 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.933 3.944 cp_fm_diag_elpa_base 48 14.0 3.882 3.898 3.930 3.941 pw_transfer 1331 11.6 0.067 0.073 3.670 3.833 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.562 3.727 wfi_extrapolate 11 7.9 0.001 0.001 3.723 3.724 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.315 3.381 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.374 3.376 grid_integrate_task_list 110 12.3 3.166 3.352 3.166 3.352 calculate_dm_sparse 110 9.5 0.001 0.001 3.084 3.112 fft_wrap_pw1pw2_140 451 13.1 0.519 0.537 2.912 3.073 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.999 3.043 cp_fm_cholesky_invert 11 10.9 2.937 2.945 2.937 2.945 make_images_data 4110 15.4 0.046 0.050 2.350 2.872 hybrid_alltoall_any 4261 16.3 0.103 0.448 2.017 2.737 fft3d_ps 1111 14.6 1.109 1.333 2.536 2.719 calculate_first_density_matrix 1 7.0 0.000 0.000 2.699 2.701 potential_pw2rs 110 12.3 0.008 0.009 2.655 2.678 mp_sum_l 6594 12.7 1.896 2.599 1.896 2.599 grid_collocate_task_list 110 9.6 2.104 2.536 2.104 2.536 mp_alltoall_d11v 2046 13.8 1.683 2.047 1.683 2.047 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.003 2.026 jit_kernel_multiply 9 16.3 1.188 1.965 1.188 1.965 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.872 1.873 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.843 1.853 mp_waitany 10164 13.8 1.228 1.789 1.228 1.789 mp_allgather_i34 2055 14.4 0.710 1.684 0.710 1.684 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.666 1.677 acc_transpose_blocks 24660 15.4 0.112 0.115 1.578 1.610 multiply_cannon_metrocomm4 22605 15.4 0.077 0.082 0.784 1.608 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.214 0.961 1.504 dbcsr_complete_redistribute 325 12.2 0.250 0.310 1.217 1.498 mp_irecv_dv 57340 16.2 0.657 1.488 0.657 1.488 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.382 1.485 cp_fm_cholesky_decompose 22 10.9 1.471 1.478 1.471 1.478 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.958000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.272727, yerr=6.876718 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 661.180416E+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 66428. 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 0.012 0.029 62.406 62.407 qs_mol_dyn_low 1 2.0 0.003 0.003 62.146 62.156 qs_forces 11 3.9 0.003 0.003 62.062 62.063 qs_energies 11 4.9 0.001 0.001 58.776 58.779 scf_env_do_scf 11 5.9 0.000 0.001 50.737 50.738 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.605 41.605 velocity_verlet 10 3.0 0.001 0.002 33.983 33.985 dbcsr_multiply_generic 2055 12.4 0.108 0.113 28.826 29.090 qs_scf_new_mos 99 7.5 0.001 0.001 26.088 26.175 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.087 26.174 ot_scf_mini 99 9.5 0.002 0.003 24.844 24.945 multiply_cannon 2055 13.4 0.211 0.226 22.212 23.436 multiply_cannon_loop 2055 14.4 0.621 0.637 20.925 22.202 ot_mini 99 10.5 0.001 0.001 13.951 14.048 rebuild_ks_matrix 110 8.3 0.000 0.000 12.658 12.804 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.658 12.804 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.118 11.247 multiply_cannon_multrec 16440 15.4 3.944 4.898 9.774 10.761 mp_waitall_1 139946 16.5 7.149 9.903 7.149 9.903 qs_ot_get_derivative 99 11.5 0.001 0.001 9.521 9.620 init_scf_loop 11 6.9 0.000 0.000 9.096 9.097 prepare_preconditioner 11 7.9 0.000 0.000 7.326 7.342 make_preconditioner 11 8.9 0.000 0.000 7.326 7.342 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.631 7.003 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.213 6.928 sum_up_and_integrate 110 10.3 0.060 0.061 6.818 6.834 integrate_v_rspace 110 11.3 0.003 0.003 6.757 6.774 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.258 6.270 calculate_rho_elec 110 8.6 0.059 0.059 6.258 6.270 qs_ot_get_p 110 10.4 0.001 0.001 6.043 6.180 dbcsr_mm_accdrv_process 34862 16.1 4.811 5.303 5.683 5.842 init_scf_run 11 5.9 0.000 0.001 5.608 5.609 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.608 5.608 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.930 5.357 apply_single 110 13.6 0.000 0.000 4.930 5.356 make_m2s 4110 13.4 0.050 0.052 4.407 4.775 make_images 4110 14.4 0.392 0.510 4.290 4.659 density_rs2pw 110 9.6 0.004 0.005 3.344 4.576 ot_diis_step 99 11.5 0.011 0.011 4.394 4.395 rs_pw_transfer 902 11.9 0.010 0.012 3.143 4.372 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.305 4.309 multiply_cannon_sync_h2d 16440 15.4 3.668 4.222 3.668 4.222 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.299 3.938 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.936 3.936 pw_transfer 1331 11.6 0.066 0.073 3.675 3.693 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.567 3.588 grid_integrate_task_list 110 12.3 3.151 3.443 3.151 3.443 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.324 3.334 cp_fm_diag_elpa_base 48 14.0 3.256 3.284 3.322 3.332 wfi_extrapolate 11 7.9 0.001 0.001 3.084 3.084 cp_fm_cholesky_invert 11 10.9 3.060 3.067 3.060 3.067 fft_wrap_pw1pw2_140 451 13.1 0.637 0.647 2.992 3.018 make_images_data 4110 15.4 0.043 0.047 2.452 2.968 hybrid_alltoall_any 4261 16.3 0.106 0.375 2.161 2.793 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.759 2.761 calculate_dm_sparse 110 9.5 0.001 0.001 2.564 2.599 potential_pw2rs 110 12.3 0.011 0.011 2.547 2.570 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.473 2.539 grid_collocate_task_list 110 9.6 2.122 2.530 2.122 2.530 mp_waitany 17072 13.8 1.256 2.525 1.256 2.525 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.415 2.456 calculate_first_density_matrix 1 7.0 0.000 0.000 2.428 2.429 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.861 2.408 fft3d_ps 1111 14.6 1.090 1.103 2.391 2.407 mp_alltoall_d11v 2046 13.8 1.818 2.345 1.818 2.345 mp_irecv_dv 48980 15.7 0.792 2.281 0.792 2.281 mp_sum_l 6594 12.7 1.585 2.178 1.585 2.178 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.178 0.915 2.129 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.965 1.965 dbcsr_complete_redistribute 325 12.2 0.319 0.335 1.472 1.943 cp_fm_upper_to_full 70 14.2 1.407 1.815 1.407 1.815 cp_fm_cholesky_decompose 22 10.9 1.739 1.759 1.739 1.759 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.733 1.749 mp_allgather_i34 2055 14.4 0.609 1.605 0.609 1.605 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.510 1.524 rs_gather_matrices 110 12.3 0.235 0.266 0.981 1.524 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.013 1.480 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.358 1.477 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.305 1.311 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.407000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.818182, yerr=9.359664 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 738.451456E+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 66426. 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 0.013 0.028 68.065 68.066 qs_mol_dyn_low 1 2.0 0.003 0.003 67.841 67.850 qs_forces 11 3.9 0.003 0.003 67.260 67.260 qs_energies 11 4.9 0.001 0.001 63.784 63.787 scf_env_do_scf 11 5.9 0.000 0.001 55.397 55.400 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.882 42.882 velocity_verlet 10 3.0 0.002 0.002 39.060 39.083 dbcsr_multiply_generic 2055 12.4 0.114 0.119 29.794 30.024 qs_scf_new_mos 99 7.5 0.001 0.001 27.475 27.595 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.475 27.595 ot_scf_mini 99 9.5 0.002 0.003 25.836 25.956 multiply_cannon 2055 13.4 0.244 0.265 22.468 23.748 multiply_cannon_loop 2055 14.4 0.895 0.917 20.993 21.569 ot_mini 99 10.5 0.001 0.001 14.388 14.531 multiply_cannon_multrec 24660 15.4 4.212 6.789 12.650 13.896 rebuild_ks_matrix 110 8.3 0.000 0.000 12.427 12.549 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.427 12.548 init_scf_loop 11 6.9 0.000 0.000 12.467 12.468 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.953 11.060 prepare_preconditioner 11 7.9 0.000 0.000 10.686 10.702 make_preconditioner 11 8.9 0.000 0.000 10.686 10.702 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.867 10.370 qs_ot_get_derivative 99 11.5 0.001 0.001 10.209 10.331 dbcsr_mm_accdrv_process 52304 16.0 7.134 8.634 8.290 9.201 sum_up_and_integrate 110 10.3 0.067 0.071 6.739 6.755 integrate_v_rspace 110 11.3 0.003 0.003 6.672 6.686 qs_ot_get_p 110 10.4 0.001 0.001 6.397 6.550 mp_waitall_1 121746 16.5 4.484 6.384 4.484 6.384 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.347 6.358 calculate_rho_elec 110 8.6 0.078 0.081 6.347 6.357 make_m2s 4110 13.4 0.060 0.062 5.674 6.034 make_images 4110 14.4 0.575 0.694 5.535 5.892 init_scf_run 11 5.9 0.000 0.001 5.612 5.613 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.612 5.613 cp_fm_upper_to_full 70 14.2 3.445 5.003 3.445 5.003 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.497 4.511 ot_diis_step 99 11.5 0.011 0.011 4.143 4.144 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.041 4.141 apply_single 110 13.6 0.000 0.000 4.041 4.141 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.004 4.005 dbcsr_complete_redistribute 325 12.2 0.410 0.453 2.736 3.896 pw_transfer 1331 11.6 0.066 0.076 3.794 3.827 density_rs2pw 110 9.6 0.004 0.004 3.235 3.755 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.688 3.725 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.408 3.461 grid_integrate_task_list 110 12.3 3.283 3.445 3.283 3.445 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.402 3.409 cp_fm_diag_elpa_base 48 14.0 3.241 3.303 3.399 3.407 multiply_cannon_sync_h2d 24660 15.4 3.183 3.377 3.183 3.377 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.189 3.345 rs_pw_transfer 902 11.9 0.010 0.011 2.716 3.249 hybrid_alltoall_any 4261 16.3 0.121 0.460 2.406 3.233 multiply_cannon_metrocomm3 24660 15.4 0.036 0.038 1.412 3.227 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.148 3.217 make_images_data 4110 15.4 0.045 0.049 2.815 3.216 wfi_extrapolate 11 7.9 0.001 0.001 3.134 3.134 cp_fm_cholesky_invert 11 10.9 3.118 3.127 3.118 3.127 fft_wrap_pw1pw2_140 451 13.1 0.668 0.689 3.085 3.126 calculate_dm_sparse 110 9.5 0.001 0.001 2.927 2.952 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.810 2.942 mp_alltoall_i22 605 13.7 1.703 2.914 1.703 2.914 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.799 2.800 grid_collocate_task_list 110 9.6 2.224 2.480 2.224 2.480 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.422 2.470 fft3d_ps 1111 14.6 1.082 1.116 2.451 2.467 potential_pw2rs 110 12.3 0.012 0.013 2.364 2.381 calculate_first_density_matrix 1 7.0 0.000 0.000 2.369 2.372 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.245 2.246 mp_alltoall_d11v 2046 13.8 1.830 2.088 1.830 2.088 cp_fm_cholesky_decompose 22 10.9 1.895 1.942 1.895 1.942 jit_kernel_multiply 10 15.8 0.820 1.843 0.820 1.843 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.737 1.770 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.716 1.729 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.609 1.705 mp_allgather_i34 2055 14.4 0.574 1.628 0.574 1.628 mp_waitany 13376 13.8 1.084 1.565 1.084 1.565 multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.848 1.547 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.530 1.545 acc_transpose_blocks 24660 15.4 0.104 0.106 1.511 1.532 mp_sum_l 6594 12.7 0.961 1.506 0.961 1.506 mp_irecv_dv 62702 16.1 0.748 1.469 0.748 1.469 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=68.066000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.272727, yerr=12.091251 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 835.653632E+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 66424. 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 0.019 0.036 63.277 63.277 qs_mol_dyn_low 1 2.0 0.003 0.003 63.003 63.011 qs_forces 11 3.9 0.003 0.003 62.936 62.937 qs_energies 11 4.9 0.001 0.001 59.062 59.069 scf_env_do_scf 11 5.9 0.000 0.001 49.745 49.745 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.459 39.460 velocity_verlet 10 3.0 0.002 0.002 36.579 36.582 dbcsr_multiply_generic 2055 12.4 0.106 0.110 25.136 25.375 qs_scf_new_mos 99 7.5 0.001 0.001 23.294 23.355 qs_scf_loop_do_ot 99 8.5 0.001 0.001 23.294 23.355 ot_scf_mini 99 9.5 0.002 0.002 21.957 21.996 multiply_cannon 2055 13.4 0.248 0.266 18.619 20.092 multiply_cannon_loop 2055 14.4 0.325 0.338 17.000 17.556 rebuild_ks_matrix 110 8.3 0.000 0.000 12.651 12.707 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.651 12.707 ot_mini 99 10.5 0.001 0.001 11.808 11.851 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.192 11.240 init_scf_loop 11 6.9 0.000 0.000 10.227 10.229 mp_waitall_1 103326 16.6 7.348 9.080 7.348 9.080 multiply_cannon_multrec 8220 15.4 3.272 4.502 7.811 8.664 prepare_preconditioner 11 7.9 0.000 0.000 8.441 8.451 make_preconditioner 11 8.9 0.000 0.000 8.441 8.451 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.960 8.076 qs_ot_get_derivative 99 11.5 0.001 0.001 7.891 7.931 sum_up_and_integrate 110 10.3 0.080 0.081 7.051 7.063 integrate_v_rspace 110 11.3 0.003 0.003 6.970 6.983 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.944 6.963 calculate_rho_elec 110 8.6 0.114 0.115 6.944 6.962 init_scf_run 11 5.9 0.000 0.001 6.053 6.053 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.053 6.053 qs_ot_get_p 110 10.4 0.001 0.001 5.912 5.963 dbcsr_mm_accdrv_process 17442 15.9 2.779 4.073 4.410 5.420 make_m2s 4110 13.4 0.039 0.041 4.958 5.281 make_images 4110 14.4 0.635 0.699 4.825 5.149 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.259 4.844 cp_fm_cholesky_invert 11 10.9 4.649 4.656 4.649 4.656 pw_transfer 1331 11.6 0.066 0.072 4.384 4.411 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.276 4.307 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.291 4.297 density_rs2pw 110 9.6 0.004 0.004 3.576 3.952 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.944 3.944 ot_diis_step 99 11.5 0.012 0.014 3.875 3.875 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.805 3.873 apply_single 110 13.6 0.000 0.000 3.805 3.873 fft_wrap_pw1pw2_140 451 13.1 0.833 0.844 3.558 3.605 grid_integrate_task_list 110 12.3 3.347 3.569 3.347 3.569 make_images_data 4110 15.4 0.037 0.043 2.821 3.359 hybrid_alltoall_any 4261 16.3 0.202 0.870 2.729 3.357 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.275 3.283 cp_fm_diag_elpa_base 48 14.0 3.217 3.244 3.273 3.281 rs_pw_transfer 902 11.9 0.010 0.010 2.830 3.222 wfi_extrapolate 11 7.9 0.001 0.001 3.206 3.207 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.102 3.103 multiply_cannon_sync_h2d 8220 15.4 2.897 2.942 2.897 2.942 fft3d_ps 1111 14.6 1.144 1.192 2.823 2.850 calculate_first_density_matrix 1 7.0 0.000 0.000 2.734 2.734 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.706 2.707 calculate_dm_sparse 110 9.5 0.001 0.001 2.573 2.642 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.580 2.609 grid_collocate_task_list 110 9.6 2.318 2.578 2.318 2.578 potential_pw2rs 110 12.3 0.015 0.015 2.526 2.537 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.454 2.490 mp_alltoall_d11v 2046 13.8 2.012 2.326 2.012 2.326 cp_fm_cholesky_decompose 22 10.9 2.247 2.269 2.247 2.269 mp_allgather_i34 2055 14.4 0.799 2.076 0.799 2.076 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.058 2.074 jit_kernel_multiply 10 15.7 1.317 2.000 1.317 2.000 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.776 1.997 dbcsr_complete_redistribute 325 12.2 0.587 0.626 1.768 1.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.791 1.799 mp_waitany 9240 13.8 1.238 1.663 1.238 1.663 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.185 1.649 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.531 1.647 mp_alltoall_z22v 1111 16.6 1.444 1.486 1.444 1.486 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.465 1.482 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.327 1.362 qs_create_task_list 11 7.9 0.001 0.001 1.228 1.333 generate_qs_task_list 11 8.9 0.374 0.441 1.227 1.333 rs_gather_matrices 110 12.3 0.327 0.371 1.000 1.298 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=63.277000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=785.727273, yerr=11.402479 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 1.368453E+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 67104. 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 0.021 0.040 96.536 96.536 qs_mol_dyn_low 1 2.0 0.003 0.003 96.131 96.140 qs_forces 11 3.9 0.003 0.003 96.054 96.055 qs_energies 11 4.9 0.001 0.001 91.697 91.699 scf_env_do_scf 11 5.9 0.000 0.001 80.939 80.940 velocity_verlet 10 3.0 0.002 0.002 62.148 62.154 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 49.120 49.122 init_scf_loop 11 6.9 0.000 0.000 31.737 31.740 dbcsr_multiply_generic 2055 12.4 0.121 0.126 30.622 30.730 qs_scf_new_mos 99 7.5 0.001 0.001 29.560 29.609 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.560 29.608 prepare_preconditioner 11 7.9 0.000 0.000 29.560 29.568 make_preconditioner 11 8.9 0.000 0.000 29.560 29.568 make_full_inverse_cholesky 11 9.9 0.000 0.000 23.496 28.991 ot_scf_mini 99 9.5 0.002 0.002 27.681 27.727 multiply_cannon 2055 13.4 0.343 0.360 22.403 23.430 multiply_cannon_loop 2055 14.4 0.344 0.349 20.356 20.647 cp_fm_upper_to_full 70 14.2 12.970 18.730 12.970 18.730 rebuild_ks_matrix 110 8.3 0.000 0.000 15.007 15.072 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 15.006 15.072 ot_mini 99 10.5 0.001 0.001 14.998 15.049 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.545 13.604 dbcsr_complete_redistribute 325 12.2 1.029 1.055 7.895 11.325 qs_ot_get_derivative 99 11.5 0.001 0.001 10.250 10.293 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.721 10.143 mp_waitall_1 84994 16.7 8.882 10.043 8.882 10.043 multiply_cannon_multrec 8220 15.4 4.379 4.581 9.723 9.854 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.048 9.436 mp_alltoall_i22 605 13.7 5.665 9.101 5.665 9.101 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.473 8.510 calculate_rho_elec 110 8.6 0.225 0.225 8.472 8.509 sum_up_and_integrate 110 10.3 0.150 0.151 7.952 7.968 integrate_v_rspace 110 11.3 0.003 0.003 7.802 7.818 qs_ot_get_p 110 10.4 0.001 0.001 7.134 7.177 cp_fm_cholesky_invert 11 10.9 7.120 7.125 7.120 7.125 make_m2s 4110 13.4 0.043 0.043 6.155 6.787 make_images 4110 14.4 0.878 0.931 5.963 6.592 init_scf_run 11 5.9 0.000 0.001 6.350 6.350 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.349 6.350 pw_transfer 1331 11.6 0.075 0.076 5.731 5.736 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.613 5.618 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.243 5.533 dbcsr_mm_accdrv_process 11614 15.7 3.422 4.208 5.200 5.485 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.785 5.262 apply_single 110 13.6 0.000 0.000 4.784 5.262 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.245 5.252 fft_wrap_pw1pw2_140 451 13.1 1.366 1.375 4.772 4.776 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.747 4.748 ot_diis_step 99 11.5 0.016 0.016 4.703 4.704 density_rs2pw 110 9.6 0.004 0.004 4.356 4.384 make_images_data 4110 15.4 0.041 0.044 3.455 4.346 hybrid_alltoall_any 4261 16.3 0.256 0.550 3.349 4.251 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.000 4.001 cp_fm_diag_elpa_base 48 14.0 3.428 3.647 3.997 3.997 multiply_cannon_sync_h2d 8220 15.4 3.950 3.960 3.950 3.960 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.358 3.812 wfi_extrapolate 11 7.9 0.001 0.001 3.766 3.767 grid_integrate_task_list 110 12.3 3.698 3.755 3.698 3.755 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.728 3.729 fft3d_ps 1111 14.6 1.307 1.317 3.518 3.534 calculate_dm_sparse 110 9.5 0.001 0.001 3.334 3.359 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.078 3.081 potential_pw2rs 110 12.3 0.021 0.021 2.915 2.918 cp_fm_cholesky_decompose 22 10.9 2.883 2.899 2.883 2.899 rs_pw_transfer 902 11.9 0.010 0.011 2.876 2.891 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.734 2.760 grid_collocate_task_list 110 9.6 2.686 2.705 2.686 2.705 mp_alltoall_d11v 2046 13.8 2.431 2.538 2.431 2.538 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.476 2.492 calculate_first_density_matrix 1 7.0 0.000 0.000 2.448 2.449 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.238 2.310 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.166 mp_allgather_i34 2055 14.4 0.822 2.100 0.822 2.100 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.068 2.074 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.965 2.008 mp_alltoall_z22v 1111 16.6 1.958 1.986 1.958 1.986 qs_create_task_list 11 7.9 0.000 0.001 1.893 1.941 generate_qs_task_list 11 8.9 0.730 0.784 1.892 1.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=96.536000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1236.909091, yerr=54.570146 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 632.979456E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57767. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2439867. 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 0.030 0.093 218.184 218.185 qs_mol_dyn_low 1 2.0 0.003 0.003 217.626 217.640 qs_forces 11 3.9 0.011 0.031 217.235 217.236 qs_energies 11 4.9 0.012 0.092 211.446 211.469 scf_env_do_scf 11 5.9 0.001 0.001 194.436 194.441 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 171.264 171.266 velocity_verlet 10 3.0 0.005 0.010 130.134 130.138 qs_scf_new_mos 117 7.6 0.001 0.001 129.544 129.736 qs_scf_loop_do_ot 117 8.6 0.001 0.001 129.543 129.735 dbcsr_multiply_generic 2507 12.6 0.181 0.184 125.069 125.630 ot_scf_mini 117 9.6 0.003 0.004 122.897 123.054 multiply_cannon 2507 13.6 0.239 0.246 101.399 102.734 multiply_cannon_loop 2507 14.6 2.105 2.157 98.993 100.138 ot_mini 117 10.6 0.001 0.001 66.831 67.004 multiply_cannon_multrec 60168 15.6 33.163 35.114 41.578 43.614 qs_ot_get_derivative 117 11.6 0.001 0.001 42.069 42.245 rebuild_ks_matrix 128 8.3 0.001 0.001 34.525 34.799 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.524 34.799 qs_ot_get_p 128 10.4 0.001 0.002 34.158 34.323 mp_waitall_1 267128 16.5 28.912 31.627 28.912 31.627 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.976 31.252 multiply_cannon_sync_h2d 60168 15.6 27.463 29.010 27.463 29.010 qs_ot_p2m_diag 83 11.4 0.079 0.091 27.180 27.246 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.320 24.808 apply_single 128 13.6 0.001 0.001 24.319 24.807 cp_dbcsr_syevd 83 12.4 0.005 0.005 24.675 24.677 ot_diis_step 117 11.6 0.008 0.008 24.513 24.514 init_scf_loop 11 6.9 0.001 0.005 23.091 23.093 cp_fm_diag_elpa 83 13.4 0.000 0.000 21.110 21.144 cp_fm_diag_elpa_base 83 14.4 21.011 21.048 21.106 21.140 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.176 20.311 prepare_preconditioner 11 7.9 0.000 0.000 18.371 18.426 make_preconditioner 11 8.9 0.000 0.001 18.371 18.426 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.609 17.805 multiply_cannon_metrocomm3 60168 15.6 0.111 0.117 15.866 17.790 sum_up_and_integrate 128 10.3 0.089 0.106 15.191 15.215 integrate_v_rspace 128 11.3 0.004 0.015 15.102 15.131 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.893 14.980 calculate_rho_elec 128 8.7 0.046 0.065 14.892 14.980 make_m2s 5014 13.6 0.106 0.112 14.071 14.450 make_images 5014 14.6 0.403 0.421 13.885 14.271 init_scf_run 11 5.9 0.000 0.001 12.677 12.677 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.676 12.677 density_rs2pw 128 9.7 0.006 0.007 8.224 11.506 cp_fm_cholesky_invert 11 10.9 10.807 10.815 10.807 10.815 rs_pw_transfer 1046 11.9 0.016 0.019 7.220 10.594 mp_sum_l 7950 12.9 8.378 9.377 8.378 9.377 wfi_extrapolate 11 7.9 0.001 0.001 9.356 9.356 calculate_dm_sparse 128 9.5 0.001 0.001 8.531 8.621 pw_transfer 1547 11.6 0.076 0.093 8.306 8.567 dbcsr_mm_accdrv_process 124484 16.2 3.219 3.359 7.975 8.508 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 8.101 8.366 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.078 8.196 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.941 8.029 grid_integrate_task_list 128 12.3 7.028 7.694 7.028 7.694 make_images_data 5014 15.6 0.064 0.070 6.597 7.502 multiply_cannon_metrocomm1 60168 15.6 0.088 0.091 6.041 7.372 hybrid_alltoall_any 5200 16.5 0.290 2.262 5.734 6.967 fft_wrap_pw1pw2_140 523 13.2 1.262 1.313 6.544 6.818 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.639 6.655 fft3d_ps 1291 14.7 2.152 2.793 5.881 6.279 mp_waitany 16020 13.9 2.724 6.022 2.724 6.022 grid_collocate_task_list 128 9.7 4.676 5.939 4.676 5.939 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.765 5.879 mp_alltoall_d11v 2415 14.1 4.239 5.849 4.239 5.849 potential_pw2rs 128 12.3 0.009 0.010 5.511 5.616 rs_pw_transfer_RS2PW_140 139 11.5 0.282 0.301 2.149 5.444 cp_fm_cholesky_decompose 22 10.9 5.428 5.441 5.428 5.441 mp_sum_d 4470 12.1 3.469 4.424 3.469 4.424 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=218.185000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.454545, yerr=7.190444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/16/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 2.166472E+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 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 833.605632E+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 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58204. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 6281827. 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 0.033 190.130 190.130 qs_mol_dyn_low 1 2.0 0.003 0.003 189.754 189.765 qs_forces 11 3.9 0.004 0.005 189.673 189.676 qs_energies 11 4.9 0.001 0.001 182.768 182.780 scf_env_do_scf 11 5.9 0.001 0.001 166.261 166.270 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.138 133.140 velocity_verlet 10 3.0 0.001 0.002 119.362 119.363 dbcsr_multiply_generic 2485 12.5 0.188 0.194 96.528 97.757 qs_scf_new_mos 116 7.6 0.001 0.001 93.236 93.749 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.236 93.748 ot_scf_mini 116 9.6 0.004 0.004 88.463 89.064 multiply_cannon 2485 13.5 0.472 0.519 76.810 81.093 multiply_cannon_loop 2485 14.5 1.238 1.270 73.665 75.967 ot_mini 116 10.6 0.001 0.001 49.226 49.774 mp_waitall_1 212858 16.6 24.166 36.945 24.166 36.945 multiply_cannon_multrec 29820 15.5 21.924 25.329 31.543 35.562 rebuild_ks_matrix 127 8.3 0.001 0.001 33.184 33.674 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.021 33.183 33.673 init_scf_loop 11 6.9 0.000 0.000 33.035 33.036 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.753 30.219 prepare_preconditioner 11 7.9 0.000 0.000 28.630 28.729 make_preconditioner 11 8.9 0.000 0.000 28.630 28.729 qs_ot_get_derivative 116 11.6 0.001 0.002 27.525 28.140 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.351 27.904 multiply_cannon_metrocomm3 29820 15.5 0.090 0.095 15.459 27.216 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.781 22.937 apply_single 127 13.6 0.001 0.001 21.780 22.937 qs_ot_get_p 127 10.4 0.001 0.001 21.128 21.705 ot_diis_step 116 11.6 0.014 0.015 21.529 21.531 multiply_cannon_sync_h2d 29820 15.5 19.210 21.440 19.210 21.440 cp_fm_cholesky_invert 11 10.9 16.788 16.800 16.788 16.800 qs_ot_p2m_diag 82 11.4 0.185 0.213 16.395 16.431 make_m2s 4970 13.5 0.091 0.096 14.143 15.624 make_images 4970 14.5 1.146 1.324 13.928 15.407 cp_dbcsr_syevd 82 12.4 0.005 0.006 15.261 15.262 sum_up_and_integrate 127 10.3 0.115 0.134 14.732 14.765 integrate_v_rspace 127 11.3 0.004 0.004 14.617 14.655 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.169 14.198 calculate_rho_elec 127 8.7 0.087 0.103 14.169 14.197 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.126 12.157 cp_fm_diag_elpa_base 82 14.4 11.872 11.951 12.121 12.155 init_scf_run 11 5.9 0.000 0.001 11.686 11.688 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.686 11.688 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.746 11.172 multiply_cannon_metrocomm4 27335 15.5 0.103 0.117 3.715 10.459 make_images_data 4970 15.5 0.062 0.072 8.575 10.430 mp_irecv_dv 68888 16.3 3.517 10.076 3.517 10.076 density_rs2pw 127 9.7 0.006 0.007 7.483 9.870 hybrid_alltoall_any 5155 16.4 0.341 1.499 7.288 9.712 dbcsr_mm_accdrv_process 61726 16.2 4.580 5.524 9.078 9.700 pw_transfer 1535 11.6 0.086 0.101 8.792 8.833 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.568 8.613 wfi_extrapolate 11 7.9 0.001 0.001 8.476 8.476 rs_pw_transfer 1038 11.9 0.014 0.017 5.794 8.192 fft_wrap_pw1pw2_140 519 13.2 1.326 1.343 7.555 7.622 grid_integrate_task_list 127 12.3 7.131 7.531 7.131 7.531 cp_fm_cholesky_decompose 22 10.9 6.983 7.072 6.983 7.072 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.227 7.001 calculate_dm_sparse 127 9.5 0.001 0.001 6.426 6.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.197 6.207 fft3d_ps 1281 14.7 2.791 2.953 5.898 5.955 grid_collocate_task_list 127 9.7 4.740 5.932 4.740 5.932 mp_sum_l 7884 12.9 3.802 5.742 3.802 5.742 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.340 5.501 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.284 5.351 potential_pw2rs 127 12.3 0.015 0.018 5.007 5.028 mp_waitany 11660 13.9 2.532 4.949 2.532 4.949 mp_allgather_i34 2485 14.5 1.721 4.924 1.721 4.924 mp_alltoall_d11v 2401 14.1 4.137 4.730 4.137 4.730 rs_pw_transfer_RS2PW_140 138 11.5 0.345 0.373 2.104 4.487 mp_sum_d 4452 12.1 2.594 3.996 2.594 3.996 dbcsr_complete_redistribute 393 12.7 0.770 0.855 3.056 3.913 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.817 3.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.130000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=794.272727, yerr=2.299838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 947.023872E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58284. MP_Allreduce 11070 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.038 180.955 180.956 qs_mol_dyn_low 1 2.0 0.003 0.003 180.532 180.544 qs_forces 11 3.9 0.004 0.004 180.418 180.422 qs_energies 11 4.9 0.001 0.001 173.617 173.631 scf_env_do_scf 11 5.9 0.001 0.001 157.568 157.572 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 120.401 120.402 velocity_verlet 10 3.0 0.001 0.002 116.413 116.415 dbcsr_multiply_generic 2485 12.5 0.180 0.185 81.456 82.832 qs_scf_new_mos 116 7.6 0.001 0.001 81.521 81.815 qs_scf_loop_do_ot 116 8.6 0.001 0.001 81.520 81.814 ot_scf_mini 116 9.6 0.003 0.004 77.434 77.779 multiply_cannon 2485 13.5 0.500 0.519 61.584 66.796 multiply_cannon_loop 2485 14.5 0.855 0.880 58.173 61.112 ot_mini 116 10.6 0.001 0.001 42.706 43.059 init_scf_loop 11 6.9 0.000 0.000 37.062 37.064 mp_waitall_1 169034 16.6 24.900 33.793 24.900 33.793 prepare_preconditioner 11 7.9 0.000 0.000 32.926 32.971 make_preconditioner 11 8.9 0.000 0.000 32.926 32.971 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.504 31.941 rebuild_ks_matrix 127 8.3 0.001 0.001 31.115 31.625 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 31.115 31.625 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.924 28.406 multiply_cannon_multrec 19880 15.5 13.489 16.313 22.205 24.989 multiply_cannon_metrocomm3 19880 15.5 0.057 0.061 14.774 24.615 qs_ot_get_derivative 116 11.6 0.001 0.002 23.221 23.565 qs_ot_get_p 127 10.4 0.001 0.001 20.300 20.760 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.616 20.685 apply_single 127 13.6 0.001 0.001 19.616 20.685 ot_diis_step 116 11.6 0.018 0.018 19.386 19.386 make_m2s 4970 13.5 0.079 0.084 14.796 15.972 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.880 15.886 make_images 4970 14.5 1.164 1.262 14.562 15.738 multiply_cannon_sync_h2d 19880 15.5 14.154 15.665 14.154 15.665 cp_fm_cholesky_invert 11 10.9 15.584 15.595 15.584 15.595 sum_up_and_integrate 127 10.3 0.131 0.144 15.068 15.095 integrate_v_rspace 127 11.3 0.004 0.004 14.937 14.964 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.896 14.925 calculate_rho_elec 127 8.7 0.129 0.144 14.895 14.924 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.843 14.844 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.488 11.512 cp_fm_diag_elpa_base 82 14.4 11.057 11.245 11.485 11.509 init_scf_run 11 5.9 0.000 0.001 10.951 10.951 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.951 10.951 make_images_data 4970 15.5 0.057 0.065 8.989 10.665 hybrid_alltoall_any 5155 16.4 0.431 1.959 7.916 9.990 density_rs2pw 127 9.7 0.006 0.006 7.681 9.717 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.109 9.367 pw_transfer 1535 11.6 0.086 0.101 9.139 9.239 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.915 9.020 multiply_cannon_metrocomm4 17395 15.5 0.061 0.073 3.361 9.008 mp_irecv_dv 49801 16.2 3.242 8.761 3.242 8.761 dbcsr_mm_accdrv_process 41158 16.2 5.000 5.350 8.167 8.323 cp_fm_cholesky_decompose 22 10.9 8.104 8.126 8.104 8.126 rs_pw_transfer 1038 11.9 0.014 0.015 5.844 7.894 fft_wrap_pw1pw2_140 519 13.2 1.400 1.426 7.750 7.867 grid_integrate_task_list 127 12.3 7.213 7.781 7.213 7.781 wfi_extrapolate 11 7.9 0.001 0.001 7.710 7.710 cp_fm_upper_to_full 104 14.8 5.807 7.368 5.807 7.368 dbcsr_complete_redistribute 393 12.7 1.172 1.204 4.761 6.598 fft3d_ps 1281 14.7 2.719 2.945 6.061 6.139 calculate_dm_sparse 127 9.5 0.001 0.001 5.789 5.913 grid_collocate_task_list 127 9.7 4.951 5.801 4.951 5.801 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.585 5.588 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.537 5.364 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.654 5.332 mp_alltoall_d11v 2401 14.1 4.643 5.306 4.643 5.306 potential_pw2rs 127 12.3 0.020 0.023 5.122 5.146 mp_sum_l 7884 12.9 3.262 4.813 3.262 4.813 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.645 4.794 mp_waitany 11660 13.9 2.342 4.486 2.342 4.486 mp_allgather_i34 2485 14.5 1.890 4.468 1.890 4.468 transfer_fm_to_dbcsr 11 9.9 0.019 0.028 2.402 4.177 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.004 4.033 mp_alltoall_i22 712 14.1 2.005 4.003 2.005 4.003 rs_pw_transfer_RS2PW_140 138 11.5 0.329 0.349 1.902 3.947 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.771 3.774 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.687 3.723 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.956000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=898.909091, yerr=10.807864 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.157976E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57954. MP_Allreduce 11127 1081. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.046 199.255 199.257 qs_mol_dyn_low 1 2.0 0.003 0.003 198.798 198.811 qs_forces 11 3.9 0.004 0.005 198.693 198.701 qs_energies 11 4.9 0.004 0.025 191.384 191.400 scf_env_do_scf 11 5.9 0.001 0.001 174.159 174.166 velocity_verlet 10 3.0 0.002 0.002 132.138 132.141 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 123.857 123.859 qs_scf_new_mos 117 7.6 0.001 0.001 85.501 85.810 qs_scf_loop_do_ot 117 8.6 0.001 0.001 85.500 85.810 ot_scf_mini 117 9.6 0.003 0.004 81.003 81.304 dbcsr_multiply_generic 2507 12.6 0.187 0.193 80.331 81.032 multiply_cannon 2507 13.6 0.557 0.608 55.319 58.221 multiply_cannon_loop 2507 14.6 1.192 1.220 51.429 53.053 init_scf_loop 11 6.9 0.001 0.005 50.160 50.162 prepare_preconditioner 11 7.9 0.000 0.000 45.974 46.004 make_preconditioner 11 8.9 0.000 0.002 45.974 46.004 make_full_inverse_cholesky 11 9.9 0.012 0.020 39.388 44.546 ot_mini 117 10.6 0.001 0.001 43.533 43.819 multiply_cannon_multrec 30084 15.6 14.386 18.908 26.611 30.826 rebuild_ks_matrix 128 8.3 0.001 0.001 30.356 30.597 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 30.356 30.597 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.316 27.531 mp_waitall_1 147882 16.7 17.622 27.139 17.622 27.139 qs_ot_get_derivative 117 11.6 0.001 0.002 23.845 24.151 qs_ot_get_p 128 10.4 0.001 0.002 23.666 23.946 make_m2s 5014 13.6 0.096 0.100 20.533 21.687 make_images 5014 14.6 1.948 2.253 20.228 21.380 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.048 19.577 apply_single 128 13.6 0.001 0.001 19.047 19.577 ot_diis_step 117 11.6 0.018 0.019 19.557 19.558 qs_ot_p2m_diag 83 11.4 0.342 0.389 19.356 19.409 cp_fm_cholesky_invert 11 10.9 18.108 18.118 18.108 18.118 cp_dbcsr_syevd 83 12.4 0.005 0.006 18.005 18.007 cp_fm_upper_to_full 105 14.8 11.797 17.385 11.797 17.385 sum_up_and_integrate 128 10.3 0.140 0.152 15.222 15.242 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.163 15.193 calculate_rho_elec 128 8.7 0.173 0.190 15.162 15.192 integrate_v_rspace 128 11.3 0.004 0.005 15.081 15.108 multiply_cannon_metrocomm3 30084 15.6 0.047 0.050 6.163 14.604 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.497 14.506 cp_fm_diag_elpa_base 83 14.4 13.448 13.788 14.490 14.498 dbcsr_complete_redistribute 395 12.7 1.502 1.619 9.315 13.206 make_images_data 5014 15.6 0.061 0.066 10.954 12.908 multiply_cannon_sync_h2d 30084 15.6 11.749 12.519 11.749 12.519 dbcsr_mm_accdrv_process 62264 16.2 7.579 8.790 11.793 12.293 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.872 11.747 hybrid_alltoall_any 5200 16.5 0.526 2.210 9.788 11.442 init_scf_run 11 5.9 0.000 0.001 11.158 11.160 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.158 11.159 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.564 10.362 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.701 9.912 mp_alltoall_i22 716 14.1 5.779 9.776 5.779 9.776 pw_transfer 1547 11.6 0.087 0.102 9.291 9.384 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.064 9.164 cp_fm_cholesky_decompose 22 10.9 8.877 9.031 8.877 9.031 density_rs2pw 128 9.7 0.006 0.006 7.496 8.735 grid_integrate_task_list 128 12.3 7.467 8.043 7.467 8.043 fft_wrap_pw1pw2_140 523 13.2 1.556 1.590 7.900 8.016 wfi_extrapolate 11 7.9 0.001 0.001 7.961 7.961 multiply_cannon_metrocomm4 25070 15.6 0.080 0.093 2.680 7.235 mp_irecv_dv 76098 16.2 2.534 6.967 2.534 6.967 rs_pw_transfer 1046 11.9 0.013 0.014 5.535 6.855 mp_alltoall_d11v 2415 14.1 5.075 6.541 5.075 6.541 calculate_dm_sparse 128 9.5 0.001 0.001 6.181 6.270 fft3d_ps 1291 14.7 2.841 2.931 5.996 6.070 grid_collocate_task_list 128 9.7 5.159 5.809 5.159 5.809 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.483 5.521 potential_pw2rs 128 12.3 0.023 0.023 5.027 5.052 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.485 4.582 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.490 4.491 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.356 4.425 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.250 4.318 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=199.257000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1096.181818, yerr=19.234525 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 1.523606E+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 3981 58509. MP_Allreduce 11030 1168. 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 0.017 0.033 179.104 179.104 qs_mol_dyn_low 1 2.0 0.003 0.003 178.605 178.618 qs_forces 11 3.9 0.004 0.004 178.499 178.507 qs_energies 11 4.9 0.001 0.001 170.807 170.815 scf_env_do_scf 11 5.9 0.001 0.001 153.035 153.042 velocity_verlet 10 3.0 0.007 0.008 117.447 117.451 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.845 114.846 qs_scf_new_mos 116 7.6 0.001 0.001 76.327 76.373 qs_scf_loop_do_ot 116 8.6 0.001 0.001 76.326 76.373 dbcsr_multiply_generic 2485 12.5 0.181 0.193 73.488 73.958 ot_scf_mini 116 9.6 0.004 0.004 71.978 72.016 multiply_cannon 2485 13.5 0.576 0.601 53.786 57.667 multiply_cannon_loop 2485 14.5 0.444 0.455 49.201 49.992 ot_mini 116 10.6 0.001 0.001 39.653 39.683 init_scf_loop 11 6.9 0.000 0.000 38.041 38.043 prepare_preconditioner 11 7.9 0.000 0.000 34.044 34.065 make_preconditioner 11 8.9 0.000 0.000 34.044 34.065 mp_waitall_1 124680 16.7 25.085 32.443 25.085 32.443 make_full_inverse_cholesky 11 9.9 0.016 0.027 31.809 32.114 rebuild_ks_matrix 127 8.3 0.001 0.001 29.772 29.808 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.771 29.808 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.931 26.968 multiply_cannon_multrec 9940 15.5 10.403 14.153 17.872 20.533 qs_ot_get_derivative 116 11.6 0.002 0.002 19.954 20.002 qs_ot_get_p 127 10.4 0.001 0.001 19.659 19.731 ot_diis_step 116 11.6 0.019 0.020 19.633 19.633 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.242 19.593 apply_single 127 13.6 0.001 0.001 19.242 19.593 cp_fm_cholesky_invert 11 10.9 19.487 19.494 19.487 19.494 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 11.815 18.576 make_m2s 4970 13.5 0.066 0.069 16.043 18.288 make_images 4970 14.5 2.276 2.715 15.736 17.981 qs_ot_p2m_diag 82 11.4 0.489 0.497 15.925 15.946 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.592 15.626 calculate_rho_elec 127 8.7 0.254 0.265 15.591 15.626 sum_up_and_integrate 127 10.3 0.180 0.190 15.247 15.288 integrate_v_rspace 127 11.3 0.004 0.004 15.067 15.116 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.724 14.726 make_images_data 4970 15.5 0.050 0.059 9.506 12.048 multiply_cannon_sync_h2d 9940 15.5 11.557 11.875 11.557 11.875 hybrid_alltoall_any 5155 16.4 0.839 3.791 9.322 11.684 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.460 11.469 cp_fm_diag_elpa_base 82 14.4 11.210 11.292 11.453 11.462 init_scf_run 11 5.9 0.000 0.001 10.900 10.900 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.899 10.900 pw_transfer 1535 11.6 0.086 0.096 9.479 9.513 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.256 9.297 cp_fm_cholesky_decompose 22 10.9 8.726 8.845 8.726 8.845 grid_integrate_task_list 127 12.3 7.662 8.203 7.662 8.203 fft_wrap_pw1pw2_140 519 13.2 1.897 1.931 8.070 8.118 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.013 8.053 density_rs2pw 127 9.7 0.006 0.006 7.118 8.020 dbcsr_mm_accdrv_process 20590 16.1 2.547 3.270 7.096 7.745 wfi_extrapolate 11 7.9 0.001 0.001 7.706 7.707 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.297 6.733 mp_allgather_i34 2485 14.5 2.795 6.679 2.795 6.679 mp_alltoall_d11v 2401 14.1 5.351 6.553 5.351 6.553 calculate_dm_sparse 127 9.5 0.001 0.001 6.068 6.137 grid_collocate_task_list 127 9.7 5.423 6.090 5.423 6.090 fft3d_ps 1281 14.7 2.739 2.808 5.765 5.810 dbcsr_complete_redistribute 393 12.7 2.110 2.163 5.402 5.806 rs_pw_transfer 1038 11.9 0.012 0.013 4.606 5.538 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.297 5.298 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.262 5.276 potential_pw2rs 127 12.3 0.026 0.026 4.676 4.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.157 4.180 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.587 3.903 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.539 3.893 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.846 3.814 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.723 3.755 mp_irecv_dv 28618 15.9 1.812 3.751 1.812 3.751 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.725 3.734 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.626 3.684 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=179.104000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1425.545455, yerr=49.149796 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.130573E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 58592. MP_Allreduce 11179 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.041 319.628 319.628 qs_mol_dyn_low 1 2.0 0.003 0.003 318.989 318.999 qs_forces 11 3.9 0.004 0.004 318.620 318.623 qs_energies 11 4.9 0.001 0.001 309.010 309.023 scf_env_do_scf 11 5.9 0.001 0.001 285.606 285.618 velocity_verlet 10 3.0 0.006 0.007 231.442 231.483 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 151.490 151.493 init_scf_loop 11 6.9 0.000 0.000 133.842 133.844 prepare_preconditioner 11 7.9 0.000 0.000 128.564 128.605 make_preconditioner 11 8.9 0.000 0.000 128.564 128.605 make_full_inverse_cholesky 11 9.9 0.037 0.039 104.346 125.568 qs_scf_new_mos 118 7.6 0.001 0.001 98.129 98.321 qs_scf_loop_do_ot 118 8.6 0.001 0.001 98.128 98.321 ot_scf_mini 118 9.6 0.004 0.004 93.248 93.349 dbcsr_multiply_generic 2535 12.6 0.217 0.230 85.622 86.515 cp_fm_upper_to_full 106 14.8 53.929 77.105 53.929 77.105 multiply_cannon 2535 13.6 0.720 0.750 58.917 60.260 multiply_cannon_loop 2535 14.6 0.481 0.489 54.908 57.288 ot_mini 118 10.6 0.001 0.001 46.664 46.800 dbcsr_complete_redistribute 397 12.7 3.956 4.002 30.327 43.333 rebuild_ks_matrix 129 8.3 0.001 0.001 39.960 40.140 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 39.960 40.140 copy_fm_to_dbcsr 210 11.7 0.002 0.002 26.724 39.738 cp_fm_cholesky_invert 11 10.9 38.840 38.847 38.840 38.847 transfer_fm_to_dbcsr 11 9.9 0.029 0.033 24.172 36.998 qs_ks_update_qs_env 129 7.6 0.001 0.001 36.761 36.925 mp_alltoall_i22 720 14.1 21.988 35.229 21.988 35.229 mp_waitall_1 104820 16.8 28.838 34.352 28.838 34.352 qs_ot_get_p 129 10.4 0.001 0.001 30.829 30.935 qs_ot_p2m_diag 84 11.4 0.890 0.895 26.270 26.311 qs_ot_get_derivative 118 11.6 0.002 0.002 26.114 26.216 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.370 24.374 make_m2s 5070 13.6 0.077 0.078 21.220 22.319 qs_rho_update_rho_low 129 7.7 0.001 0.001 22.001 22.015 calculate_rho_elec 129 8.7 0.484 0.485 22.000 22.014 make_images 5070 14.6 3.800 3.895 20.734 21.831 sum_up_and_integrate 129 10.3 0.324 0.326 21.011 21.091 integrate_v_rspace 129 11.3 0.004 0.004 20.687 20.766 cp_fm_diag_elpa 84 13.4 0.000 0.000 20.708 20.709 cp_fm_diag_elpa_base 84 14.4 16.137 17.877 20.701 20.702 ot_diis_step 118 11.6 0.022 0.023 20.481 20.482 multiply_cannon_metrocomm3 10140 15.6 0.023 0.025 18.288 20.457 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.416 19.858 apply_single 129 13.6 0.001 0.001 19.415 19.858 multiply_cannon_multrec 10140 15.6 10.641 12.458 18.200 18.284 multiply_cannon_sync_h2d 10140 15.6 15.784 15.811 15.784 15.811 make_images_data 5070 15.6 0.058 0.063 11.466 13.541 hybrid_alltoall_any 5257 16.5 1.308 3.052 11.369 13.445 init_scf_run 11 5.9 0.000 0.001 13.179 13.179 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.179 13.179 pw_transfer 1559 11.6 0.094 0.096 12.713 12.724 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 12.475 12.488 cp_fm_cholesky_decompose 22 10.9 11.447 11.476 11.447 11.476 fft_wrap_pw1pw2_140 527 13.2 3.093 3.133 10.907 10.920 mp_alltoall_d11v 2429 14.1 9.705 10.562 9.705 10.562 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.268 10.342 wfi_extrapolate 11 7.9 0.001 0.001 9.824 9.824 density_rs2pw 129 9.7 0.005 0.006 9.024 9.194 dbcsr_mm_accdrv_process 20958 16.1 3.846 5.679 7.317 9.186 grid_integrate_task_list 129 12.3 8.671 8.884 8.671 8.884 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.044 8.046 fft3d_ps 1301 14.7 2.869 2.880 7.520 7.554 calculate_dm_sparse 129 9.5 0.001 0.001 6.858 6.975 rs_scatter_matrices 140 9.7 3.772 4.621 6.461 6.704 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.540 6.595 grid_collocate_task_list 129 9.7 6.507 6.593 6.507 6.593 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.430 6.517 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=319.628000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2838.363636, yerr=169.411426 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 1.259631E+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 255669. 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 0.024 0.047 85.601 85.602 qs_energies 1 2.0 0.000 0.000 84.948 84.962 ls_scf 1 3.0 0.000 0.000 83.998 84.012 dbcsr_multiply_generic 111 6.7 0.015 0.018 72.703 72.877 multiply_cannon 111 7.7 0.018 0.022 56.012 57.276 multiply_cannon_loop 111 8.7 0.209 0.228 52.557 53.776 ls_scf_main 1 4.0 0.000 0.000 52.495 52.495 density_matrix_trs4 2 5.0 0.002 0.003 46.923 47.009 ls_scf_init_scf 1 4.0 0.000 0.002 28.466 28.468 ls_scf_init_matrix_S 1 5.0 0.000 0.001 27.302 27.350 mp_waitall_1 11031 10.9 22.183 25.221 22.183 25.221 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.169 25.193 multiply_cannon_multrec 2664 9.7 8.188 8.902 15.614 17.375 multiply_cannon_sync_h2d 2664 9.7 13.825 15.864 13.825 15.864 make_m2s 222 7.7 0.008 0.011 13.061 13.620 make_images 222 8.7 0.099 0.108 13.039 13.601 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.598 11.963 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.329 8.180 make_images_data 222 9.7 0.004 0.005 7.575 8.126 dbcsr_mm_accdrv_process 4760 10.4 0.512 0.627 7.042 8.030 hybrid_alltoall_any 227 10.6 0.216 1.835 6.447 7.677 dbcsr_mm_accdrv_process_sort 4760 11.4 6.331 7.245 6.331 7.245 calculate_norms 4752 9.8 5.553 6.311 5.553 6.311 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.035 5.127 mp_sum_l 887 5.1 3.107 4.779 3.107 4.779 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.298 3.752 arnoldi_extremal 4 6.8 0.000 0.003 3.363 3.399 arnoldi_normal_ev 4 7.8 0.001 0.006 3.363 3.399 make_images_sizes 222 9.7 0.000 0.000 0.772 3.396 mp_alltoall_i44 222 10.7 0.771 3.396 0.771 3.396 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.014 3.305 mp_irecv_dv 6231 10.9 1.997 3.282 1.997 3.282 build_subspace 16 8.4 0.009 0.014 3.231 3.235 ls_scf_post 1 4.0 0.000 0.000 3.038 3.051 ls_scf_store_result 1 5.0 0.000 0.000 2.851 2.901 dbcsr_special_finalize 555 9.7 0.005 0.006 2.362 2.762 dbcsr_merge_single_wm 555 10.7 0.465 0.608 2.353 2.752 make_images_pack 222 9.7 2.206 2.621 2.208 2.622 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.349 2.588 dbcsr_sort_data 658 11.4 2.147 2.526 2.147 2.526 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.464 2.070 2.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.352 2.436 buffer_matrices_ensure_size 222 8.7 1.769 2.109 1.769 2.109 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.796 1.797 rebuild_ks_matrix 3 7.3 0.000 0.000 1.787 1.788 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.787 1.788 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.602000, 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 2.128269E+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 266696. 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 0.037 0.053 91.805 91.806 qs_energies 1 2.0 0.000 0.000 91.206 91.210 ls_scf 1 3.0 0.000 0.001 89.845 89.849 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.409 75.854 multiply_cannon 111 7.7 0.030 0.044 53.383 56.609 ls_scf_main 1 4.0 0.000 0.001 55.185 55.195 multiply_cannon_loop 111 8.7 0.116 0.124 50.124 53.159 density_matrix_trs4 2 5.0 0.002 0.013 49.393 49.579 ls_scf_init_scf 1 4.0 0.000 0.002 31.095 31.099 mp_waitall_1 9105 10.9 21.140 30.271 21.140 30.271 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.751 29.853 multiply_cannon_multrec 1332 9.7 13.288 16.974 22.629 27.499 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.344 27.358 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.711 20.884 make_m2s 222 7.7 0.006 0.007 15.432 16.136 make_images 222 8.7 1.573 1.919 15.402 16.108 dbcsr_mm_accdrv_process 4041 10.4 0.268 0.443 8.936 10.533 dbcsr_mm_accdrv_process_sort 4041 11.4 8.525 10.094 8.525 10.094 make_images_data 222 9.7 0.004 0.004 8.869 9.866 hybrid_alltoall_any 227 10.6 0.522 2.464 8.299 9.293 mp_sum_l 887 5.1 5.308 8.532 5.308 8.532 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.246 7.737 mp_irecv_dv 3311 11.0 3.226 7.683 3.226 7.683 calculate_norms 2376 9.8 5.987 6.904 5.987 6.904 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.102 6.758 multiply_cannon_sync_h2d 1332 9.7 4.779 5.713 4.779 5.713 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.041 5.234 arnoldi_extremal 4 6.8 0.000 0.000 4.852 4.876 arnoldi_normal_ev 4 7.8 0.001 0.005 4.851 4.876 build_subspace 16 8.4 0.014 0.021 4.587 4.590 ls_scf_post 1 4.0 0.000 0.001 3.565 3.569 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.184 3.467 ls_scf_store_result 1 5.0 0.000 0.000 3.231 3.388 dbcsr_matrix_vector_mult_local 304 10.0 2.735 3.217 2.737 3.219 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.188 3.091 ls_scf_dm_to_ks 2 5.0 0.000 0.007 2.663 2.762 make_images_pack 222 9.7 2.022 2.420 2.024 2.422 mp_allgather_i34 111 8.7 0.957 2.412 0.957 2.412 dbcsr_sort_data 436 11.2 1.821 2.098 1.821 2.098 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.981 1.985 rebuild_ks_matrix 3 7.3 0.000 0.000 1.968 1.971 qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.023 1.968 1.971 dbcsr_data_new 4174 10.1 1.617 1.852 1.617 1.852 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.806000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1711.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 2.774934E+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 265470. 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 0.037 0.053 94.375 94.376 qs_energies 1 2.0 0.000 0.000 93.589 93.592 ls_scf 1 3.0 0.000 0.001 92.177 92.181 dbcsr_multiply_generic 111 6.7 0.016 0.016 76.628 76.953 ls_scf_main 1 4.0 0.000 0.001 57.759 57.767 multiply_cannon 111 7.7 0.040 0.079 52.612 56.563 multiply_cannon_loop 111 8.7 0.100 0.106 49.010 53.352 density_matrix_trs4 2 5.0 0.002 0.004 51.724 51.909 mp_waitall_1 7281 11.0 23.294 33.886 23.294 33.886 ls_scf_init_scf 1 4.0 0.000 0.002 30.925 30.928 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.717 29.792 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.350 27.360 multiply_cannon_multrec 888 9.7 12.644 15.389 21.295 24.608 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.699 23.074 make_m2s 222 7.7 0.006 0.007 16.937 18.196 make_images 222 8.7 1.975 2.265 16.899 18.155 make_images_data 222 9.7 0.003 0.004 9.574 10.660 hybrid_alltoall_any 227 10.6 0.622 2.873 9.158 10.599 dbcsr_mm_accdrv_process 3754 10.4 0.234 0.417 8.169 9.418 mp_sum_l 887 5.1 5.550 9.200 5.550 9.200 dbcsr_mm_accdrv_process_sort 3754 11.4 7.798 9.001 7.798 9.001 multiply_cannon_sync_h2d 888 9.7 5.994 7.500 5.994 7.500 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.308 7.223 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.644 7.025 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.443 6.883 mp_irecv_dv 2335 11.1 2.428 6.826 2.428 6.826 arnoldi_extremal 4 6.8 0.000 0.000 5.282 5.296 arnoldi_normal_ev 4 7.8 0.001 0.005 5.282 5.296 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.931 5.132 build_subspace 16 8.4 0.014 0.020 4.976 4.985 calculate_norms 1584 9.8 4.312 4.673 4.312 4.673 mp_allgather_i34 111 8.7 1.437 4.019 1.437 4.019 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.499 3.813 dbcsr_matrix_vector_mult_local 304 10.0 3.006 3.587 3.008 3.589 ls_scf_post 1 4.0 0.000 0.001 3.493 3.497 ls_scf_store_result 1 5.0 0.000 0.000 3.251 3.320 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.875 3.006 make_images_sizes 222 9.7 0.000 0.000 1.074 2.315 mp_alltoall_i44 222 10.7 1.073 2.315 1.073 2.315 dbcsr_sort_data 325 11.1 1.843 2.082 1.843 2.082 make_images_pack 222 9.7 1.815 2.068 1.818 2.071 dbcsr_data_release 9322 10.9 1.317 2.022 1.317 2.022 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.904 1.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.376000, 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/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 3.368849E+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 266696. 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 0.033 0.048 97.652 97.653 qs_energies 1 2.0 0.000 0.000 97.046 97.051 ls_scf 1 3.0 0.000 0.000 95.389 95.396 dbcsr_multiply_generic 111 6.7 0.017 0.022 78.856 79.138 ls_scf_main 1 4.0 0.000 0.000 59.256 59.257 multiply_cannon 111 7.7 0.061 0.149 51.899 57.052 density_matrix_trs4 2 5.0 0.002 0.003 53.033 53.145 multiply_cannon_loop 111 8.7 0.115 0.128 46.803 49.887 ls_scf_init_scf 1 4.0 0.000 0.000 32.826 32.828 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.557 31.614 mp_waitall_1 6369 11.0 23.020 30.143 23.020 30.143 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.100 29.115 multiply_cannon_multrec 1332 9.7 14.118 17.887 22.059 25.348 make_m2s 222 7.7 0.007 0.008 21.165 22.586 make_images 222 8.7 3.135 3.613 21.115 22.537 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.365 17.981 make_images_data 222 9.7 0.004 0.004 11.806 13.555 hybrid_alltoall_any 227 10.6 0.796 3.751 11.131 12.911 dbcsr_mm_accdrv_process 3641 10.4 0.212 0.397 7.587 9.146 dbcsr_mm_accdrv_process_sort 3641 11.4 7.215 8.727 7.215 8.727 mp_sum_l 887 5.1 4.208 7.810 4.208 7.810 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.274 6.149 multiply_cannon_sync_h2d 1332 9.7 5.507 6.067 5.507 6.067 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.674 5.955 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.060 5.942 mp_irecv_dv 3229 10.9 2.037 5.896 2.037 5.896 arnoldi_extremal 4 6.8 0.000 0.000 5.316 5.328 arnoldi_normal_ev 4 7.8 0.001 0.005 5.315 5.328 build_subspace 16 8.4 0.014 0.021 4.985 4.993 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.569 4.763 calculate_norms 2376 9.8 4.195 4.558 4.195 4.558 mp_allgather_i34 111 8.7 2.207 4.498 2.207 4.498 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.677 3.955 dbcsr_matrix_vector_mult_local 304 10.0 3.160 3.656 3.162 3.657 dbcsr_sort_data 658 11.4 3.030 3.424 3.030 3.424 ls_scf_post 1 4.0 0.000 0.000 3.307 3.312 dbcsr_special_finalize 555 9.7 0.006 0.007 2.774 3.211 dbcsr_merge_single_wm 555 10.7 0.532 0.655 2.766 3.202 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.086 3.135 ls_scf_store_result 1 5.0 0.000 0.000 3.033 3.111 dbcsr_data_release 10477 10.7 1.574 2.437 1.574 2.437 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.007 2.008 rebuild_ks_matrix 3 7.3 0.000 0.000 1.984 1.985 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.984 1.985 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.981 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.653000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2721.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 4.690182E+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 265558. 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 0.054 0.087 98.793 98.793 qs_energies 1 2.0 0.000 0.000 97.874 97.878 ls_scf 1 3.0 0.000 0.000 95.943 95.947 dbcsr_multiply_generic 111 6.7 0.017 0.019 76.698 76.891 ls_scf_main 1 4.0 0.000 0.000 61.766 61.767 multiply_cannon 111 7.7 0.092 0.146 54.335 59.358 density_matrix_trs4 2 5.0 0.002 0.003 54.584 54.666 multiply_cannon_loop 111 8.7 0.071 0.084 49.655 51.664 ls_scf_init_scf 1 4.0 0.000 0.000 30.542 30.544 mp_waitall_1 5436 11.0 25.018 30.528 25.018 30.528 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.225 29.260 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.064 27.076 multiply_cannon_multrec 444 9.7 13.937 16.495 21.064 23.428 make_m2s 222 7.7 0.004 0.005 17.469 20.006 make_images 222 8.7 3.722 4.434 17.407 19.946 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.307 14.781 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.863 14.146 make_images_data 222 9.7 0.003 0.004 9.645 12.327 hybrid_alltoall_any 227 10.6 0.792 3.774 9.377 12.159 dbcsr_mm_accdrv_process 3003 10.4 0.154 0.361 6.837 7.967 multiply_cannon_sync_h2d 444 9.7 6.579 7.784 6.579 7.784 dbcsr_mm_accdrv_process_sort 3003 11.4 6.519 7.623 6.519 7.623 mp_allgather_i34 111 8.7 2.916 7.127 2.916 7.127 arnoldi_extremal 4 6.8 0.000 0.000 6.355 6.369 arnoldi_normal_ev 4 7.8 0.002 0.005 6.355 6.368 build_subspace 16 8.4 0.014 0.019 5.968 5.979 mp_sum_l 887 5.1 2.955 4.996 2.955 4.996 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.430 4.870 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.543 4.674 dbcsr_matrix_vector_mult_local 304 10.0 3.651 4.116 3.653 4.118 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.639 3.961 mp_irecv_dv 1241 11.2 1.622 3.939 1.622 3.939 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.057 3.793 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.627 3.722 calculate_norms 792 9.8 3.563 3.697 3.563 3.697 ls_scf_post 1 4.0 0.000 0.000 3.635 3.639 ls_scf_store_result 1 5.0 0.000 0.000 3.388 3.437 make_images_sizes 222 9.7 0.000 0.000 1.175 3.280 mp_alltoall_i44 222 10.7 1.175 3.279 1.175 3.279 dbcsr_finalize 304 7.8 0.062 0.078 2.202 2.275 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.113 2.114 dbcsr_merge_all 275 8.9 0.472 0.526 2.049 2.107 rebuild_ks_matrix 3 7.3 0.000 0.000 2.081 2.082 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.081 2.082 dbcsr_data_release 10123 10.8 1.324 2.002 1.324 2.002 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.793000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 8.791818E+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 284111. 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 0.078 0.097 107.736 107.736 qs_energies 1 2.0 0.000 0.000 106.302 106.314 ls_scf 1 3.0 0.000 0.000 103.392 103.403 dbcsr_multiply_generic 111 6.7 0.024 0.025 76.327 76.436 ls_scf_main 1 4.0 0.000 0.000 65.628 65.630 density_matrix_trs4 2 5.0 0.002 0.003 56.257 56.304 multiply_cannon 111 7.7 0.144 0.211 48.706 50.665 multiply_cannon_loop 111 8.7 0.068 0.071 45.321 45.966 ls_scf_init_scf 1 4.0 0.000 0.000 34.142 34.144 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.467 32.487 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.653 29.662 make_m2s 222 7.7 0.005 0.005 23.867 24.727 make_images 222 8.7 4.601 5.013 23.761 24.618 mp_waitall_1 4527 11.1 20.979 24.398 20.979 24.398 multiply_cannon_multrec 444 9.7 17.811 18.442 22.469 23.083 hybrid_alltoall_any 227 10.6 1.667 3.654 12.787 15.503 make_images_data 222 9.7 0.003 0.003 13.002 15.409 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.405 10.176 multiply_cannon_sync_h2d 444 9.7 8.850 8.890 8.850 8.890 arnoldi_extremal 4 6.8 0.000 0.000 7.557 7.568 arnoldi_normal_ev 4 7.8 0.003 0.010 7.556 7.568 build_subspace 16 8.4 0.025 0.036 7.012 7.025 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.636 5.679 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.308 5.396 dbcsr_matrix_vector_mult_local 304 10.0 4.937 5.227 4.940 5.230 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.964 5.221 dbcsr_mm_accdrv_process 1814 10.4 0.161 0.314 4.490 4.618 dbcsr_mm_accdrv_process_sort 1814 11.4 4.192 4.330 4.192 4.330 make_images_sizes 222 9.7 0.000 0.000 1.510 3.734 mp_alltoall_i44 222 10.7 1.510 3.734 1.510 3.734 ls_scf_post 1 4.0 0.000 0.000 3.622 3.633 ls_scf_store_result 1 5.0 0.000 0.000 3.361 3.376 calculate_norms 792 9.8 3.244 3.285 3.244 3.285 mp_allgather_i34 111 8.7 1.026 3.189 1.026 3.189 dbcsr_finalize 304 7.8 0.082 0.089 3.091 3.150 dbcsr_complete_redistribute 5 7.6 1.444 1.489 2.821 2.957 dbcsr_merge_all 275 8.9 0.892 0.916 2.876 2.929 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.879 2.879 dbcsr_data_release 12724 10.6 2.322 2.816 2.322 2.816 matrix_ls_to_qs 2 6.0 0.000 0.000 2.432 2.575 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.545 2.546 dbcsr_sort_data 325 11.1 2.447 2.523 2.447 2.523 rebuild_ks_matrix 3 7.3 0.000 0.000 2.478 2.480 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 2.478 2.480 dbcsr_new_transposed 4 7.5 0.244 0.253 2.392 2.410 mp_alltoall_d11v 48 9.2 2.298 2.362 2.298 2.362 dbcsr_frobenius_norm 74 6.6 2.057 2.138 2.202 2.231 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.206 dbcsr_add_anytype 103 7.2 0.860 0.892 2.133 2.206 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.736000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6876.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/08caac2dcc6129ef8cb92646c57da6448ab0b290_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 590.262272E+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 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4037197. 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 0.041 0.100 277.557 277.558 qs_mol_dyn_low 1 2.0 0.004 0.016 276.217 276.238 qs_forces 5 3.8 0.005 0.030 276.079 276.084 qs_energies 5 4.8 0.002 0.064 272.623 272.664 scf_env_do_scf 5 5.8 0.001 0.009 254.483 254.486 scf_env_do_scf_inner_loop 105 6.6 0.004 0.055 217.754 217.806 qs_scf_new_mos 105 7.6 0.000 0.001 168.531 168.865 qs_scf_loop_do_ot 105 8.6 0.001 0.001 168.531 168.865 ot_scf_mini 105 9.6 0.003 0.017 158.461 158.762 dbcsr_multiply_generic 1445 12.2 0.125 0.132 138.136 139.410 multiply_cannon 1445 13.2 0.274 0.290 117.253 120.290 multiply_cannon_loop 1445 14.2 2.404 2.536 114.698 118.054 velocity_verlet 4 3.0 0.003 0.013 117.919 117.921 qs_ot_get_p 112 10.4 0.001 0.001 65.861 66.159 ot_mini 105 10.6 0.001 0.055 62.210 62.346 qs_ot_p2m_diag 40 11.0 0.021 0.039 53.960 54.072 cp_dbcsr_syevd 40 12.0 0.002 0.002 50.559 50.562 mp_waitall_1 488190 16.1 38.303 48.152 38.303 48.152 cp_fm_syevd 40 13.0 0.000 0.000 44.266 44.419 multiply_cannon_multrec 69360 15.2 31.184 36.602 39.043 44.132 qs_ot_get_derivative 55 11.6 0.001 0.008 40.334 40.503 cp_fm_redistribute_end 40 14.0 19.413 38.702 19.423 38.711 cp_fm_syevd_base 40 14.0 19.269 38.567 19.269 38.567 multiply_cannon_metrocomm3 69360 15.2 0.193 0.205 26.527 37.745 init_scf_loop 7 6.6 0.001 0.017 36.660 36.663 multiply_cannon_sync_h2d 69360 15.2 30.010 34.745 30.010 34.745 rebuild_ks_matrix 110 8.4 0.000 0.000 32.818 33.014 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.017 32.818 33.014 prepare_preconditioner 7 7.6 0.000 0.001 30.944 30.979 make_preconditioner 7 8.6 0.000 0.012 30.944 30.979 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.070 30.245 qs_rho_update_rho_low 110 7.6 0.001 0.001 23.381 23.895 calculate_rho_elec 110 8.6 0.030 0.033 23.381 23.894 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.076 23.336 apply_single 62 13.6 0.000 0.000 23.076 23.336 make_full_inverse_cholesky 7 9.6 0.000 0.000 22.231 22.299 ot_new_cg_direction 55 11.6 0.001 0.004 21.107 21.108 rs_pw_transfer 690 11.5 0.011 0.013 19.027 20.375 density_rs2pw 110 9.6 0.006 0.007 16.967 18.342 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.133 15.498 cp_fm_cholesky_invert 7 10.6 15.131 15.154 15.131 15.154 init_scf_run 5 5.8 0.001 0.025 15.064 15.066 scf_env_initial_rho_setup 5 6.8 0.002 0.004 15.061 15.066 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.393 14.505 pw_transfer 1645 12.4 0.085 0.114 13.405 13.694 fft_wrap_pw1pw2 1425 13.5 0.013 0.018 13.260 13.553 mp_sum_l 4764 12.2 12.383 13.452 12.383 13.452 calculate_dm_sparse 110 9.5 0.000 0.001 11.719 11.930 sum_up_and_integrate 60 10.3 0.028 0.031 11.669 11.680 integrate_v_rspace 60 11.3 0.002 0.010 11.641 11.654 fft_wrap_pw1pw2_240 915 15.0 1.216 1.313 10.991 11.237 qs_vxc_create 110 10.4 0.005 0.020 11.039 11.103 check_diag 80 13.5 8.590 8.858 10.955 11.102 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.762 10.848 multiply_cannon_metrocomm1 69360 15.2 0.091 0.098 4.686 10.475 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 9.874 9.890 calculate_first_density_matrix 1 7.0 0.000 0.006 9.637 9.669 acc_transpose_blocks 69360 15.2 0.362 0.378 9.162 9.508 fft3d_pb 915 16.0 2.392 2.757 9.018 9.416 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.315 9.383 make_m2s 2890 13.2 0.080 0.086 8.093 8.724 make_images 2890 14.2 0.241 0.260 7.984 8.612 dbcsr_mm_accdrv_process 154766 15.8 4.091 4.283 7.732 8.592 make_full_single_inverse 7 9.6 0.001 0.001 8.351 8.385 xc_rho_set_and_dset_create 110 12.4 0.081 0.160 7.581 7.881 potential_pw2rs 60 12.3 0.003 0.003 7.550 7.613 xc_vxc_pw_create 60 11.3 0.039 0.054 7.461 7.530 acc_transpose_blocks_kernels 69360 16.2 0.850 0.902 7.223 7.476 rs_pw_transfer_RS2PW_30 110 11.6 1.597 1.688 6.730 7.325 xc_pw_derive 510 13.4 0.006 0.007 6.687 6.760 mp_sendrecv_dv 168740 12.6 6.446 6.614 6.446 6.614 jit_kernel_transpose 5 15.0 6.373 6.602 6.373 6.602 cp_fm_cholesky_decompose 14 10.2 6.543 6.552 6.543 6.552 mp_alltoall_z22v 2340 17.7 6.150 6.491 6.150 6.491 mp_waitany 7680 13.5 4.588 5.843 4.588 5.843 mp_alltoall_d11v 1300 13.8 4.456 5.561 4.456 5.561 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=277.558000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.800000, yerr=2.993326 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 08caac2dcc6129ef8cb92646c57da6448ab0b290 Summary: empty Status: OK