=== 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: e390d0e8443cbafd3d0c65e9488279ca0b9bafcf ################# 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 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.3.2, 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. # # Author: Matthias Krack (26.12.2022) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/01 job id: 44112673 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/02 job id: 44112676 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/03 job id: 44112678 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/04 job id: 44112680 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/05 job id: 44112688 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/06 job id: 44112698 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/07 job id: 44112701 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/08 job id: 44112707 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/09 job id: 44112708 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/10 job id: 44112709 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/11 job id: 44112710 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/12 job id: 44112711 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/13 job id: 44112712 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/14 job id: 44112713 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/15 job id: 44112714 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/16 job id: 44112715 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/17 job id: 44112716 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/18 job id: 44112717 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/19 job id: 44112718 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/20 job id: 44112719 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/21 job id: 44112720 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/22 job id: 44112721 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/23 job id: 44112722 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/24 job id: 44112725 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/25 job id: 44112726 --- 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/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/26 job id: 44112727 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 344 9. 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 0.036 132.878 132.879 farming_run 1 2.0 132.363 132.366 132.848 132.851 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.461883E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 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 0.010 0.027 114.623 114.624 qs_energies 1 2.0 0.000 0.000 114.410 114.412 mp2_main 1 3.0 0.000 0.000 112.559 112.560 mp2_gpw_main 1 4.0 0.020 0.026 111.718 111.719 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.172 93.282 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.302 55.411 mp2_eri_3c_integrate_gpw 272 7.0 0.155 0.172 41.616 46.573 get_2c_integrals 1 6.0 0.000 0.001 37.209 37.698 integrate_v_rspace 273 8.0 0.439 0.454 25.019 29.666 pw_transfer 6555 10.6 0.369 0.376 27.208 27.431 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.889 26.103 grid_integrate_task_list 273 9.0 20.856 25.946 20.856 25.946 fft_wrap_pw1pw2_100 2178 12.4 1.180 1.248 23.451 23.688 compute_2c_integrals 1 7.0 0.002 0.003 19.224 19.225 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.824 18.959 mp2_eri_2c_integrate_gpw 1 9.0 2.404 2.440 18.821 18.955 rpa_ri_compute_en 1 5.0 0.001 0.001 18.438 18.529 cp_fm_cholesky_decompose 12 8.2 17.932 18.425 17.932 18.425 cholesky_decomp 1 7.0 0.000 0.000 16.831 17.330 fft3d_s 5443 13.4 16.059 16.322 16.081 16.343 ao_to_mo_and_store_B_mult_1 272 7.0 10.849 15.567 10.849 15.567 calculate_wavefunction 272 8.0 5.441 5.531 12.520 13.160 rpa_num_int 1 6.0 0.000 0.001 10.539 10.539 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.516 10.535 calc_mat_Q 8 8.0 0.000 0.000 9.370 9.464 contract_S_to_Q 8 9.0 0.000 0.000 8.790 8.884 calc_potential_gpw 544 9.5 0.005 0.006 8.218 8.591 parallel_gemm_fm 14 9.1 0.000 0.000 8.379 8.450 parallel_gemm_fm_cosma 14 10.1 8.379 8.450 8.379 8.450 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.170 8.369 potential_pw2rs 545 10.0 0.107 0.109 7.645 8.314 create_integ_mat 1 6.0 0.022 0.027 7.694 7.694 collocate_single_gaussian 272 10.0 0.040 0.043 7.429 7.609 array2fm 1 7.0 0.000 0.000 6.763 7.150 pw_scatter_s 2720 13.7 4.426 4.615 4.426 4.615 pw_gather_s 2722 13.2 3.856 4.234 3.856 4.234 array2fm_buffer_send 1 8.0 2.906 3.160 2.906 3.160 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.716800, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2733.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 344 10. 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 0.053 395.402 395.407 farming_run 1 2.0 394.523 394.527 395.338 395.341 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.212891E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 17998577. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.046 209.746 209.747 qs_energies 1 2.0 0.000 0.001 209.512 209.537 scf_env_do_scf 1 3.0 0.000 0.000 106.943 106.944 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.092 106.099 rebuild_ks_matrix 4 6.0 0.000 0.000 106.091 106.098 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 106.091 106.098 hfx_ks_matrix 4 8.0 0.001 0.001 105.718 105.721 integrate_four_center 4 9.0 0.151 0.468 105.717 105.720 mp2_main 1 3.0 0.003 0.019 102.288 102.313 mp2_gpw_main 1 4.0 0.045 0.067 101.438 101.469 integrate_four_center_main 4 10.0 0.114 0.561 96.723 99.733 integrate_four_center_bin 267 11.0 96.609 99.601 96.609 99.601 init_scf_loop 1 4.0 0.000 0.000 92.394 92.395 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.915 75.932 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.503 55.519 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.166 42.358 47.090 integrate_v_rspace 95 8.0 0.399 0.568 28.718 33.283 pw_transfer 2240 10.6 0.143 0.167 29.902 30.252 ao_to_mo_and_store_B_mult_1 91 7.0 10.455 29.537 10.455 29.537 fft_wrap_pw1pw2 1868 11.4 0.017 0.021 28.910 29.317 grid_integrate_task_list 95 9.0 24.016 28.755 24.016 28.755 mp2_ri_gpw_compute_en 1 5.0 0.062 0.103 26.338 28.007 fft_wrap_pw1pw2_100 730 12.4 1.276 1.443 26.645 27.113 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.845 1.893 24.646 24.656 get_2c_integrals 1 6.0 0.000 0.005 20.324 20.349 compute_2c_integrals 1 7.0 0.003 0.003 19.298 19.302 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.875 19.171 mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.848 18.874 19.171 fft3d_s 1823 13.4 18.440 18.879 18.453 18.893 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.547 14.547 calculate_wavefunction 91 8.0 2.027 2.050 9.753 9.952 potential_pw2rs 186 10.0 0.033 0.036 8.648 9.177 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.591 8.697 9.153 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.002 8.249 8.595 local_gemm 172 8.0 8.141 8.578 8.141 8.578 collocate_single_gaussian 91 10.0 0.017 0.026 7.883 8.147 calc_potential_gpw 182 9.5 0.002 0.002 7.901 8.103 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.521 7.700 8.071 mp2_ri_gpw_compute_en_ener 172 7.0 6.359 6.433 6.359 6.433 mp_sendrecv_dm3 2068 8.0 5.728 6.086 5.728 6.086 mp_sync 38 10.4 3.610 5.727 3.610 5.727 pw_gather_s 912 13.2 4.914 5.395 4.914 5.395 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.421435, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1501.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 452.083712E+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 10249 271. MP_Sync 580 MP_Alltoall 2083 425136. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.034 51.413 51.414 qs_mol_dyn_low 1 2.0 0.003 0.003 51.150 51.158 qs_forces 11 3.9 0.010 0.011 50.604 50.605 qs_energies 11 4.9 0.001 0.001 49.169 49.178 scf_env_do_scf 11 5.9 0.001 0.001 41.940 41.940 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 39.944 39.945 dbcsr_multiply_generic 2286 12.5 0.095 0.100 33.054 33.500 qs_scf_new_mos 108 7.5 0.000 0.001 30.193 30.494 qs_scf_loop_do_ot 108 8.5 0.000 0.001 30.192 30.494 ot_scf_mini 108 9.5 0.002 0.002 28.598 28.774 multiply_cannon 2286 13.5 0.182 0.187 26.657 28.263 multiply_cannon_loop 2286 14.5 1.458 1.532 25.974 27.623 velocity_verlet 10 3.0 0.003 0.005 24.525 24.531 ot_mini 108 10.5 0.001 0.001 17.968 18.238 qs_ot_get_derivative 108 11.5 0.001 0.001 15.058 15.248 mp_waitall_1 245248 16.5 7.772 14.079 7.772 14.079 multiply_cannon_multrec 54864 15.5 4.353 6.752 8.927 12.603 multiply_cannon_metrocomm3 54864 15.5 0.069 0.073 5.588 12.495 rebuild_ks_matrix 119 8.3 0.000 0.000 7.731 7.864 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.730 7.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.829 6.954 multiply_cannon_sync_h2d 54864 15.5 6.043 6.760 6.043 6.760 qs_ot_get_p 119 10.4 0.001 0.001 6.255 6.522 mp_sum_l 7207 12.9 4.446 6.140 4.446 6.140 init_scf_run 11 5.9 0.000 0.001 6.013 6.013 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.013 6.013 dbcsr_mm_accdrv_process 76910 16.1 1.080 1.691 4.497 5.906 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.882 5.373 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.042 5.148 sum_up_and_integrate 119 10.3 0.012 0.015 4.435 4.441 integrate_v_rspace 119 11.3 0.002 0.002 4.422 4.430 calculate_dm_sparse 119 9.5 0.000 0.000 4.098 4.226 jit_kernel_multiply 13 15.8 3.359 4.149 3.359 4.149 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.894 3.993 calculate_rho_elec 119 8.7 0.011 0.016 3.894 3.993 calculate_first_density_matrix 1 7.0 0.000 0.001 3.933 3.937 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.658 3.693 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.927 3.160 apply_single 119 13.6 0.000 0.000 2.927 3.160 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.881 2.882 rs_pw_transfer 974 11.9 0.011 0.012 2.700 2.788 ot_diis_step 108 11.5 0.006 0.006 2.709 2.709 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.662 2.677 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.668 2.669 cp_fm_redistribute_end 50 14.0 2.430 2.648 2.435 2.649 cp_fm_diag_elpa_base 50 14.0 0.212 2.564 0.213 2.576 multiply_cannon_metrocomm1 54864 15.5 0.052 0.057 1.537 2.571 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.381 2.383 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.180 2.246 density_rs2pw 119 9.7 0.004 0.004 2.085 2.203 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.134 2.186 acc_transpose_blocks 54864 15.5 0.216 0.238 1.694 2.128 grid_integrate_task_list 119 12.3 2.023 2.123 2.023 2.123 wfi_extrapolate 11 7.9 0.001 0.001 2.024 2.024 init_scf_loop 11 6.9 0.000 0.000 1.978 1.978 mp_sum_d 4125 12.0 1.197 1.840 1.197 1.840 potential_pw2rs 119 12.3 0.004 0.004 1.819 1.828 make_m2s 4572 13.5 0.054 0.056 1.634 1.675 pw_transfer 1439 11.6 0.051 0.054 1.571 1.643 make_images 4572 14.5 0.133 0.139 1.551 1.592 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.497 1.569 mp_alltoall_d11v 2130 13.8 1.195 1.390 1.195 1.390 grid_collocate_task_list 119 9.7 1.288 1.344 1.288 1.344 fft3d_ps 1201 14.6 0.355 0.455 1.273 1.337 mp_waitany 12084 13.8 1.204 1.320 1.204 1.320 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.124 1.196 acc_transpose_blocks_kernels 54864 16.5 0.234 0.359 0.781 1.066 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.654 1.045 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=51.414000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 488.587264E+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 10226 305. MP_Sync 104 MP_Alltoall 2060 938040. 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 0.013 0.029 39.352 39.353 qs_mol_dyn_low 1 2.0 0.003 0.004 39.090 39.097 qs_forces 11 3.9 0.002 0.002 39.033 39.034 qs_energies 11 4.9 0.002 0.005 37.371 37.374 scf_env_do_scf 11 5.9 0.000 0.001 30.964 30.965 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.555 28.555 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.352 22.714 qs_scf_new_mos 108 7.5 0.001 0.001 19.753 19.995 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.752 19.994 ot_scf_mini 108 9.5 0.002 0.003 18.864 19.033 multiply_cannon 2286 13.5 0.207 0.215 17.406 19.016 velocity_verlet 10 3.0 0.001 0.002 17.895 17.896 multiply_cannon_loop 2286 14.5 0.901 0.972 16.311 17.668 ot_mini 108 10.5 0.001 0.001 11.669 11.902 mp_waitall_1 200699 16.5 5.682 10.869 5.682 10.869 multiply_cannon_multrec 27432 15.5 1.983 4.558 6.899 9.786 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.205 9.459 qs_ot_get_derivative 108 11.5 0.001 0.001 9.221 9.397 rebuild_ks_matrix 119 8.3 0.000 0.000 7.041 7.179 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.040 7.179 dbcsr_mm_accdrv_process 47894 16.0 3.292 6.003 4.847 6.715 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.228 6.353 init_scf_run 11 5.9 0.000 0.001 5.097 5.098 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.097 5.097 qs_ot_get_p 119 10.4 0.001 0.001 4.307 4.541 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.582 4.423 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.055 4.140 apply_single 119 13.6 0.000 0.000 3.055 4.140 sum_up_and_integrate 119 10.3 0.024 0.027 4.090 4.097 integrate_v_rspace 119 11.3 0.002 0.002 4.066 4.075 mp_sum_l 7207 12.9 2.026 3.917 2.026 3.917 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.509 3.628 calculate_rho_elec 119 8.7 0.021 0.024 3.509 3.627 calculate_first_density_matrix 1 7.0 0.001 0.010 3.587 3.596 calculate_dm_sparse 119 9.5 0.000 0.001 3.177 3.261 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.891 2.910 multiply_cannon_sync_h2d 27432 15.5 2.192 2.865 2.192 2.865 jit_kernel_multiply 9 16.0 1.505 2.790 1.505 2.790 make_m2s 4572 13.5 0.052 0.054 2.475 2.691 acc_transpose_blocks 27432 15.5 0.108 0.114 1.217 2.643 rs_pw_transfer 974 11.9 0.010 0.011 2.497 2.623 make_images 4572 14.5 0.200 0.238 2.386 2.600 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.459 2.459 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.395 2.411 ot_diis_step 108 11.5 0.011 0.011 2.398 2.399 init_scf_loop 11 6.9 0.001 0.007 2.390 2.390 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.092 2.182 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.140 2.141 cp_fm_redistribute_end 50 14.0 1.771 2.116 1.775 2.117 cp_fm_diag_elpa_base 50 14.0 0.327 2.013 0.340 2.063 acc_transpose_blocks_kernels 27432 16.5 0.179 0.267 0.685 2.035 density_rs2pw 119 9.7 0.004 0.004 1.866 2.015 grid_integrate_task_list 119 12.3 1.843 1.936 1.843 1.936 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.915 1.917 potential_pw2rs 119 12.3 0.006 0.006 1.834 1.842 jit_kernel_transpose 5 15.5 0.506 1.771 0.506 1.771 pw_transfer 1439 11.6 0.063 0.067 1.725 1.754 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.702 1.739 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.636 1.667 make_images_data 4572 15.5 0.044 0.051 1.123 1.543 prepare_preconditioner 11 7.9 0.000 0.000 1.507 1.533 make_preconditioner 11 8.9 0.000 0.000 1.507 1.533 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.407 1.464 wfi_extrapolate 11 7.9 0.001 0.001 1.453 1.454 hybrid_alltoall_any 4725 16.4 0.050 0.110 0.970 1.417 fft3d_ps 1201 14.6 0.499 0.553 1.344 1.367 fft_wrap_pw1pw2_140 487 13.2 0.076 0.083 1.290 1.321 grid_collocate_task_list 119 9.7 1.240 1.312 1.240 1.312 mp_alltoall_d11v 2130 13.8 1.168 1.306 1.168 1.306 mp_allgather_i34 2286 14.5 0.540 1.283 0.540 1.283 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.166 1.217 qs_energies_init_hamiltonians 11 5.9 0.010 0.017 1.040 1.047 mp_sum_d 4125 12.0 0.588 1.032 0.588 1.032 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.873 0.887 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.353000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.090909, yerr=1.378705 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 521.854976E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 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 0.021 0.037 33.055 33.060 qs_mol_dyn_low 1 2.0 0.004 0.006 32.771 32.779 qs_forces 11 3.9 0.004 0.022 32.598 32.606 qs_energies 11 4.9 0.003 0.008 31.033 31.044 scf_env_do_scf 11 5.9 0.001 0.002 25.095 25.095 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.507 22.508 dbcsr_multiply_generic 2286 12.5 0.094 0.097 17.468 17.565 velocity_verlet 10 3.0 0.001 0.002 15.119 15.123 multiply_cannon 2286 13.5 0.195 0.203 14.195 14.994 qs_scf_new_mos 108 7.5 0.001 0.001 14.726 14.753 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.726 14.753 multiply_cannon_loop 2286 14.5 0.636 0.666 13.396 14.172 ot_scf_mini 108 9.5 0.003 0.003 14.002 14.021 ot_mini 108 10.5 0.001 0.001 8.664 8.685 multiply_cannon_multrec 18288 15.5 1.924 2.818 7.865 8.160 qs_ot_get_derivative 108 11.5 0.001 0.001 7.149 7.169 dbcsr_mm_accdrv_process 38222 16.0 4.917 6.303 5.858 6.612 rebuild_ks_matrix 119 8.3 0.000 0.000 6.231 6.253 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.231 6.253 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.503 5.525 init_scf_run 11 5.9 0.000 0.001 4.641 4.641 scf_env_initial_rho_setup 11 6.9 0.001 0.003 4.641 4.641 mp_waitall_1 158411 16.6 2.637 3.901 2.637 3.901 sum_up_and_integrate 119 10.3 0.030 0.033 3.869 3.873 integrate_v_rspace 119 11.3 0.002 0.002 3.839 3.845 calculate_first_density_matrix 1 7.0 0.001 0.003 3.454 3.456 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.669 3.288 qs_ot_get_p 119 10.4 0.001 0.001 3.157 3.186 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.148 3.157 calculate_rho_elec 119 8.7 0.030 0.032 3.147 3.156 jit_kernel_multiply 10 15.9 0.891 2.997 0.891 2.997 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.871 2.873 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.724 2.732 init_scf_loop 11 6.9 0.001 0.004 2.570 2.570 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.421 2.552 rs_pw_transfer 974 11.9 0.009 0.010 2.266 2.405 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.050 2.373 apply_single 119 13.6 0.000 0.000 2.050 2.373 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.110 2.115 make_m2s 4572 13.5 0.045 0.046 1.784 1.951 grid_integrate_task_list 119 12.3 1.809 1.906 1.809 1.906 make_images 4572 14.5 0.191 0.204 1.699 1.864 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.851 1.851 density_rs2pw 119 9.7 0.004 0.004 1.741 1.845 calculate_dm_sparse 119 9.5 0.000 0.001 1.826 1.837 prepare_preconditioner 11 7.9 0.000 0.000 1.771 1.774 make_preconditioner 11 8.9 0.000 0.001 1.771 1.774 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.626 1.705 potential_pw2rs 119 12.3 0.007 0.008 1.666 1.670 pw_transfer 1439 11.6 0.063 0.066 1.659 1.669 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.628 1.629 cp_fm_redistribute_end 50 14.0 1.214 1.608 1.215 1.608 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.568 1.580 cp_fm_diag_elpa_base 50 14.0 0.377 1.531 0.392 1.574 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.552 1.562 multiply_cannon_sync_h2d 18288 15.5 1.417 1.554 1.417 1.554 mp_sum_l 7207 12.9 1.112 1.508 1.112 1.508 ot_diis_step 108 11.5 0.011 0.014 1.495 1.495 fft3d_ps 1201 14.6 0.503 0.521 1.255 1.268 grid_collocate_task_list 119 9.7 1.204 1.261 1.204 1.261 acc_transpose_blocks 18288 15.5 0.075 0.077 1.228 1.251 fft_wrap_pw1pw2_140 487 13.2 0.087 0.091 1.239 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.193 1.198 wfi_extrapolate 11 7.9 0.001 0.001 1.135 1.135 qs_energies_init_hamiltonians 11 5.9 0.002 0.007 1.074 1.088 make_images_data 4572 15.5 0.044 0.048 0.793 0.971 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.886 0.908 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.677 0.874 acc_transpose_blocks_kernels 18288 16.5 0.207 0.216 0.790 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.801 mp_alltoall_d11v 2130 13.8 0.657 0.750 0.657 0.750 mp_waitany 9880 13.7 0.622 0.748 0.622 0.748 cp_fm_cholesky_invert 11 10.9 0.740 0.744 0.740 0.744 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.658 0.742 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.121 0.610 0.738 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.621 0.693 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.060000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.272727, yerr=1.420045 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 555.085824E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.039 36.296 36.298 qs_mol_dyn_low 1 2.0 0.003 0.004 35.468 36.020 qs_forces 11 3.9 0.002 0.002 35.356 35.368 qs_energies 11 4.9 0.002 0.004 33.656 33.670 scf_env_do_scf 11 5.9 0.001 0.002 27.531 27.532 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.102 24.103 dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.099 19.209 velocity_verlet 10 3.0 0.001 0.001 17.561 17.564 multiply_cannon 2286 13.5 0.227 0.277 15.499 16.361 qs_scf_new_mos 108 7.5 0.001 0.001 16.076 16.127 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.075 16.126 multiply_cannon_loop 2286 14.5 0.940 0.975 14.534 15.256 ot_scf_mini 108 9.5 0.003 0.003 15.149 15.198 multiply_cannon_multrec 27432 15.5 2.323 3.015 9.638 9.984 ot_mini 108 10.5 0.001 0.001 9.199 9.266 dbcsr_mm_accdrv_process 47916 15.9 5.648 7.945 7.222 8.416 qs_ot_get_derivative 108 11.5 0.001 0.001 7.378 7.428 rebuild_ks_matrix 119 8.3 0.000 0.000 6.419 6.464 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.419 6.464 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.697 5.737 init_scf_run 11 5.9 0.001 0.003 4.758 4.759 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.757 4.758 sum_up_and_integrate 119 10.3 0.035 0.037 3.711 3.719 integrate_v_rspace 119 11.3 0.002 0.003 3.676 3.684 qs_ot_get_p 119 10.4 0.001 0.001 3.345 3.425 calculate_first_density_matrix 1 7.0 0.001 0.003 3.412 3.415 init_scf_loop 11 6.9 0.001 0.002 3.407 3.408 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.218 3.252 calculate_rho_elec 119 8.7 0.040 0.046 3.217 3.251 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.780 3.198 jit_kernel_multiply 10 15.7 1.515 2.962 1.515 2.962 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.948 2.949 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.764 2.779 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.064 2.587 apply_single 119 13.6 0.000 0.000 2.064 2.586 prepare_preconditioner 11 7.9 0.000 0.000 2.571 2.580 make_preconditioner 11 8.9 0.000 0.001 2.571 2.580 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.175 2.507 mp_waitall_1 137007 16.6 1.802 2.316 1.802 2.316 make_m2s 4572 13.5 0.055 0.057 2.177 2.293 make_images 4572 14.5 0.272 0.331 2.068 2.176 calculate_dm_sparse 119 9.5 0.000 0.000 2.035 2.091 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.076 2.085 rs_pw_transfer 974 11.9 0.009 0.009 1.961 2.079 qs_ot_get_derivative_diag 49 12.0 0.001 0.002 1.902 1.928 grid_integrate_task_list 119 12.3 1.832 1.920 1.832 1.920 density_rs2pw 119 9.7 0.004 0.004 1.702 1.797 ot_diis_step 108 11.5 0.012 0.012 1.777 1.778 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.764 1.764 pw_transfer 1439 11.6 0.063 0.065 1.712 1.741 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.623 1.655 mp_sum_l 7207 12.9 1.003 1.585 1.003 1.585 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.526 1.527 potential_pw2rs 119 12.3 0.008 0.009 1.504 1.510 cp_fm_redistribute_end 50 14.0 1.012 1.505 1.013 1.505 acc_transpose_blocks 27432 15.5 0.111 0.114 1.473 1.492 cp_fm_diag_elpa_base 50 14.0 0.470 1.438 0.489 1.482 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.804 1.426 fft_wrap_pw1pw2_140 487 13.2 0.085 0.093 1.318 1.352 fft3d_ps 1201 14.6 0.531 0.581 1.303 1.326 grid_collocate_task_list 119 9.7 1.221 1.308 1.221 1.308 wfi_extrapolate 11 7.9 0.001 0.001 1.297 1.297 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.231 1.240 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.110 1.122 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.100 1.120 cp_fm_upper_to_full 72 13.5 0.803 1.117 0.803 1.117 dbcsr_complete_redistribute 329 12.2 0.122 0.146 0.778 1.053 multiply_cannon_sync_h2d 27432 15.5 1.000 1.051 1.000 1.051 make_images_data 4572 15.5 0.045 0.049 0.834 0.954 hybrid_alltoall_any 4725 16.4 0.061 0.152 0.720 0.913 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.870 acc_transpose_blocks_kernels 27432 16.5 0.266 0.273 0.849 0.860 mp_alltoall_d11v 2130 13.8 0.749 0.853 0.749 0.853 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.577 0.845 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.811 0.815 cp_fm_cholesky_invert 11 10.9 0.771 0.775 0.771 0.775 mp_alltoall_i22 627 13.8 0.434 0.731 0.434 0.731 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.298000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.909091, yerr=3.088234 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 615.067648E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 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 0.015 0.048 27.642 27.642 qs_mol_dyn_low 1 2.0 0.003 0.003 27.191 27.451 qs_forces 11 3.9 0.002 0.003 27.112 27.113 qs_energies 11 4.9 0.001 0.001 25.435 25.438 scf_env_do_scf 11 5.9 0.000 0.001 20.766 20.766 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.331 18.331 velocity_verlet 10 3.0 0.010 0.011 13.896 13.899 dbcsr_multiply_generic 2286 12.5 0.093 0.096 12.142 12.285 qs_scf_new_mos 108 7.5 0.001 0.001 10.935 10.961 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.934 10.960 ot_scf_mini 108 9.5 0.002 0.002 10.264 10.292 multiply_cannon 2286 13.5 0.231 0.240 9.638 10.095 multiply_cannon_loop 2286 14.5 0.331 0.342 8.746 9.027 multiply_cannon_multrec 9144 15.5 1.593 1.901 5.740 5.943 ot_mini 108 10.5 0.001 0.001 5.807 5.837 rebuild_ks_matrix 119 8.3 0.000 0.000 5.696 5.717 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.696 5.716 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.079 5.098 qs_ot_get_derivative 108 11.5 0.001 0.001 4.518 4.546 dbcsr_mm_accdrv_process 12550 15.8 3.140 4.085 4.047 4.139 sum_up_and_integrate 119 10.3 0.037 0.041 3.458 3.461 integrate_v_rspace 119 11.3 0.002 0.003 3.420 3.424 init_scf_run 11 5.9 0.000 0.001 3.253 3.253 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.253 3.253 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.121 3.126 calculate_rho_elec 119 8.7 0.059 0.061 3.120 3.126 qs_ot_get_p 119 10.4 0.001 0.001 2.722 2.765 init_scf_loop 11 6.9 0.000 0.000 2.416 2.417 calculate_first_density_matrix 1 7.0 0.000 0.000 2.162 2.163 mp_waitall_1 115863 16.7 1.538 2.146 1.538 2.146 grid_integrate_task_list 119 12.3 1.846 1.940 1.846 1.940 make_m2s 4572 13.5 0.035 0.036 1.724 1.855 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.816 1.819 make_images 4572 14.5 0.268 0.301 1.633 1.764 calculate_dm_sparse 119 9.5 0.000 0.000 1.730 1.748 jit_kernel_multiply 10 15.6 0.869 1.742 0.869 1.742 prepare_preconditioner 11 7.9 0.000 0.000 1.690 1.694 make_preconditioner 11 8.9 0.000 0.000 1.690 1.694 pw_transfer 1439 11.6 0.063 0.066 1.652 1.660 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.624 1.625 density_rs2pw 119 9.7 0.003 0.004 1.530 1.625 rs_pw_transfer 974 11.9 0.008 0.008 1.542 1.623 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.584 1.610 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.576 1.578 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.561 1.569 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.483 1.496 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.393 1.404 grid_collocate_task_list 119 9.7 1.271 1.365 1.271 1.365 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.347 1.347 cp_fm_redistribute_end 50 14.0 0.673 1.328 0.673 1.328 cp_fm_diag_elpa_base 50 14.0 0.611 1.260 0.654 1.315 fft_wrap_pw1pw2_140 487 13.2 0.083 0.089 1.281 1.290 ot_diis_step 108 11.5 0.012 0.013 1.276 1.276 potential_pw2rs 119 12.3 0.010 0.010 1.257 1.261 fft3d_ps 1201 14.6 0.538 0.551 1.228 1.236 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.210 1.212 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.152 1.173 apply_single 119 13.6 0.000 0.000 1.152 1.173 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.152 1.156 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.101 1.115 wfi_extrapolate 11 7.9 0.001 0.001 1.049 1.049 hybrid_alltoall_any 4725 16.4 0.062 0.177 0.791 0.994 make_images_data 4572 15.5 0.039 0.042 0.809 0.960 acc_transpose_blocks 9144 15.5 0.038 0.039 0.927 0.946 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.866 0.918 mp_alltoall_d11v 2130 13.8 0.774 0.853 0.774 0.853 cp_fm_cholesky_invert 11 10.9 0.848 0.851 0.848 0.851 multiply_cannon_sync_h2d 9144 15.5 0.704 0.783 0.704 0.783 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.740 0.742 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.707 0.716 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.664 0.714 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.449 0.707 acc_transpose_blocks_kernels 9144 16.5 0.116 0.118 0.686 0.704 multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.309 0.697 mp_allgather_i34 2286 14.5 0.227 0.649 0.227 0.649 mp_alltoall_z22v 1201 16.6 0.565 0.600 0.565 0.600 jit_kernel_transpose 5 15.6 0.571 0.587 0.571 0.587 qs_create_task_list 11 7.9 0.001 0.001 0.544 0.569 generate_qs_task_list 11 8.9 0.190 0.213 0.543 0.569 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.642000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.181818, yerr=7.790649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 740.425728E+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 10074 433. 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 0.016 0.035 40.934 40.935 qs_mol_dyn_low 1 2.0 0.003 0.003 40.707 40.714 qs_forces 11 3.9 0.002 0.002 40.649 40.649 qs_energies 11 4.9 0.001 0.002 38.720 38.723 scf_env_do_scf 11 5.9 0.001 0.001 33.156 33.156 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.454 25.456 velocity_verlet 10 3.0 0.002 0.002 22.471 22.476 dbcsr_multiply_generic 2286 12.5 0.101 0.102 18.432 18.614 qs_scf_new_mos 108 7.5 0.001 0.001 16.755 16.852 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.755 16.851 ot_scf_mini 108 9.5 0.002 0.002 15.662 15.764 multiply_cannon 2286 13.5 0.300 0.306 13.628 15.626 multiply_cannon_loop 2286 14.5 0.341 0.346 12.385 14.419 ot_mini 108 10.5 0.001 0.001 9.865 9.985 multiply_cannon_multrec 9144 15.5 3.320 4.798 8.646 9.802 qs_ot_get_derivative 108 11.5 0.001 0.001 7.858 7.959 init_scf_loop 11 6.9 0.000 0.000 7.676 7.681 dbcsr_mm_accdrv_process 12550 15.8 4.300 6.817 5.204 7.539 rebuild_ks_matrix 119 8.3 0.000 0.000 6.726 6.870 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.725 6.870 prepare_preconditioner 11 7.9 0.000 0.000 6.746 6.760 make_preconditioner 11 8.9 0.000 0.000 6.746 6.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.303 6.639 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.083 6.214 cp_fm_upper_to_full 72 14.2 3.148 4.532 3.148 4.532 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.592 4.092 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.247 3.687 apply_single 119 13.6 0.000 0.000 3.247 3.687 sum_up_and_integrate 119 10.3 0.064 0.065 3.601 3.608 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.572 3.578 calculate_rho_elec 119 8.7 0.118 0.121 3.572 3.577 init_scf_run 11 5.9 0.000 0.001 3.566 3.566 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.566 3.566 integrate_v_rspace 119 11.3 0.003 0.003 3.537 3.544 qs_ot_get_p 119 10.4 0.001 0.001 3.101 3.241 mp_waitall_1 94719 16.7 2.256 3.215 2.256 3.215 mp_sum_l 7207 12.9 2.076 2.965 2.076 2.965 dbcsr_complete_redistribute 329 12.2 0.288 0.291 1.959 2.769 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.663 2.472 make_m2s 4572 13.5 0.038 0.038 2.188 2.354 mp_alltoall_i22 627 13.8 1.478 2.301 1.478 2.301 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.438 2.238 make_images 4572 14.5 0.352 0.383 2.067 2.232 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.313 2.205 calculate_first_density_matrix 1 7.0 0.000 0.000 2.190 2.190 calculate_dm_sparse 119 9.5 0.000 0.000 2.148 2.170 grid_integrate_task_list 119 12.3 1.996 2.025 1.996 2.025 ot_diis_step 108 11.5 0.014 0.014 1.983 1.983 pw_transfer 1439 11.6 0.066 0.067 1.970 1.974 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.917 1.918 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.875 1.879 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.874 1.876 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.738 1.738 jit_kernel_multiply 10 15.4 0.878 1.726 0.878 1.726 density_rs2pw 119 9.7 0.003 0.003 1.696 1.720 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.641 1.692 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.600 1.630 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.604 1.604 fft_wrap_pw1pw2_140 487 13.2 0.088 0.089 1.580 1.585 fft3d_ps 1201 14.6 0.567 0.579 1.509 1.512 grid_collocate_task_list 119 9.7 1.441 1.455 1.441 1.455 cp_fm_cholesky_invert 11 10.9 1.404 1.407 1.404 1.407 rs_pw_transfer 974 11.9 0.009 0.009 1.298 1.331 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.323 1.323 cp_fm_diag_elpa_base 50 14.0 1.183 1.232 1.322 1.322 wfi_extrapolate 11 7.9 0.001 0.001 1.321 1.321 hybrid_alltoall_any 4725 16.4 0.086 0.148 1.079 1.272 make_images_data 4572 15.5 0.043 0.046 1.012 1.219 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.202 1.209 potential_pw2rs 119 12.3 0.014 0.014 1.158 1.160 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.129 1.149 mp_alltoall_d11v 2130 13.8 1.116 1.135 1.116 1.135 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.077 1.089 multiply_cannon_sync_h2d 9144 15.5 1.042 1.049 1.042 1.049 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.985 1.032 qs_create_task_list 11 7.9 0.001 0.001 0.939 0.949 generate_qs_task_list 11 8.9 0.372 0.391 0.938 0.948 acc_transpose_blocks 9144 15.5 0.037 0.038 0.893 0.901 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.854 0.867 mp_alltoall_z22v 1201 16.6 0.806 0.825 0.806 0.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.935000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=691.727273, yerr=13.205308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.727808E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 348755. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 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 0.027 0.081 83.338 83.391 qs_mol_dyn_low 1 2.0 0.004 0.005 82.901 82.919 qs_forces 11 3.9 0.003 0.005 82.194 82.195 qs_energies 11 4.9 0.001 0.003 79.411 79.426 scf_env_do_scf 11 5.9 0.001 0.001 70.711 70.713 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.216 65.216 dbcsr_multiply_generic 2055 12.4 0.108 0.112 52.338 52.641 qs_scf_new_mos 99 7.5 0.000 0.001 48.531 48.642 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.530 48.641 ot_scf_mini 99 9.5 0.002 0.003 46.065 46.151 multiply_cannon 2055 13.4 0.174 0.179 42.733 43.745 multiply_cannon_loop 2055 14.4 1.554 1.593 41.770 42.820 velocity_verlet 10 3.0 0.001 0.002 42.432 42.439 ot_mini 99 10.5 0.004 0.027 27.733 27.814 qs_ot_get_derivative 99 11.5 0.001 0.002 20.932 21.016 multiply_cannon_multrec 49320 15.4 12.099 12.779 17.161 17.750 rebuild_ks_matrix 110 8.3 0.000 0.001 14.235 14.372 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 14.234 14.371 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.515 12.635 mp_waitall_1 220248 16.4 11.689 12.503 11.689 12.503 multiply_cannon_sync_h2d 49320 15.4 9.944 10.542 9.944 10.542 qs_ot_get_p 110 10.4 0.001 0.001 9.684 9.825 multiply_cannon_metrocomm3 49320 15.4 0.078 0.083 7.141 8.326 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.177 7.737 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.173 7.627 apply_single 110 13.6 0.000 0.001 7.173 7.627 sum_up_and_integrate 110 10.3 0.037 0.045 6.865 6.879 integrate_v_rspace 110 11.3 0.002 0.003 6.828 6.851 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.712 6.765 init_scf_run 11 5.9 0.000 0.001 6.661 6.661 scf_env_initial_rho_setup 11 6.9 0.000 0.002 6.661 6.661 ot_diis_step 99 11.5 0.006 0.007 6.532 6.535 qs_ot_p2m_diag 48 11.0 0.014 0.030 6.410 6.462 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.085 6.227 calculate_rho_elec 110 8.6 0.020 0.024 6.085 6.226 mp_sum_l 6514 12.8 5.401 6.166 5.401 6.166 init_scf_loop 11 6.9 0.000 0.000 5.467 5.467 cp_dbcsr_syevd 48 12.0 0.002 0.002 5.363 5.365 dbcsr_mm_accdrv_process 87628 16.1 2.075 2.184 4.944 5.249 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.887 4.888 cp_fm_redistribute_end 48 14.0 4.266 4.862 4.269 4.863 cp_fm_diag_elpa_base 48 14.0 0.588 4.723 0.592 4.755 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.726 3.983 wfi_extrapolate 11 7.9 0.001 0.002 3.964 3.964 calculate_dm_sparse 110 9.5 0.001 0.001 3.852 3.957 make_m2s 4110 13.4 0.061 0.066 3.806 3.927 make_images 4110 14.4 0.177 0.191 3.710 3.834 rs_pw_transfer 902 11.9 0.012 0.013 3.607 3.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.532 3.536 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.398 3.457 grid_integrate_task_list 110 12.3 3.258 3.403 3.258 3.403 prepare_preconditioner 11 7.9 0.000 0.000 3.330 3.352 make_preconditioner 11 8.9 0.000 0.000 3.330 3.352 density_rs2pw 110 9.6 0.004 0.004 3.127 3.305 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.211 3.278 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.089 3.136 pw_transfer 1331 11.6 0.053 0.066 2.723 2.786 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.636 2.698 calculate_first_density_matrix 1 7.0 0.001 0.002 2.616 2.620 jit_kernel_multiply 13 15.9 2.586 2.620 2.586 2.620 mp_alltoall_d11v 2046 13.8 2.126 2.603 2.126 2.603 potential_pw2rs 110 12.3 0.006 0.007 2.475 2.498 fft_wrap_pw1pw2_140 451 13.1 0.170 0.191 2.235 2.298 acc_transpose_blocks 49320 15.4 0.223 0.234 2.171 2.246 fft3d_ps 1111 14.6 0.750 0.835 2.173 2.230 grid_collocate_task_list 110 9.6 2.091 2.223 2.091 2.223 mp_waitany 14300 13.8 1.807 2.084 1.807 2.084 make_images_data 4110 15.4 0.042 0.045 1.759 1.890 mp_sum_d 3879 11.9 1.456 1.883 1.456 1.883 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.858 1.876 cp_fm_cholesky_invert 11 10.9 1.796 1.799 1.796 1.799 hybrid_alltoall_any 4261 16.3 0.081 0.478 1.540 1.792 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.663 1.689 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.391000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.909091, yerr=1.781447 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 588.242944E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 1919454. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 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 0.014 0.031 68.565 68.565 qs_mol_dyn_low 1 2.0 0.003 0.003 68.338 68.347 qs_forces 11 3.9 0.003 0.004 68.265 68.273 qs_energies 11 4.9 0.001 0.001 64.994 65.006 scf_env_do_scf 11 5.9 0.001 0.001 56.551 56.555 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.043 49.043 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.494 37.641 velocity_verlet 10 3.0 0.001 0.002 36.579 36.580 qs_scf_new_mos 99 7.5 0.001 0.001 32.395 32.522 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.394 32.521 multiply_cannon 2055 13.4 0.223 0.246 30.992 32.313 ot_scf_mini 99 9.5 0.003 0.003 30.749 30.883 multiply_cannon_loop 2055 14.4 0.925 0.948 29.688 30.599 ot_mini 99 10.5 0.001 0.001 18.098 18.236 multiply_cannon_multrec 24660 15.4 7.620 9.450 13.895 15.677 rebuild_ks_matrix 110 8.3 0.000 0.001 13.453 13.581 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.452 13.581 qs_ot_get_derivative 99 11.5 0.001 0.001 12.338 12.474 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.860 11.973 mp_waitall_1 176588 16.5 7.498 9.958 7.498 9.958 multiply_cannon_sync_h2d 24660 15.4 7.023 8.252 7.023 8.252 multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.104 7.548 init_scf_loop 11 6.9 0.000 0.000 7.475 7.475 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.494 7.208 apply_single 110 13.6 0.000 0.001 6.493 7.208 dbcsr_mm_accdrv_process 52282 16.1 4.629 5.560 6.115 6.439 sum_up_and_integrate 110 10.3 0.053 0.060 6.383 6.393 integrate_v_rspace 110 11.3 0.002 0.002 6.330 6.342 qs_ot_get_p 110 10.4 0.001 0.001 6.035 6.200 init_scf_run 11 5.9 0.000 0.001 6.008 6.009 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.008 6.009 ot_diis_step 99 11.5 0.010 0.010 5.711 5.711 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.611 5.619 calculate_rho_elec 110 8.6 0.039 0.047 5.611 5.619 prepare_preconditioner 11 7.9 0.000 0.000 5.486 5.503 make_preconditioner 11 8.9 0.000 0.000 5.486 5.503 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.619 5.358 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.078 5.229 make_m2s 4110 13.4 0.057 0.060 4.122 4.612 make_images 4110 14.4 0.399 0.443 4.013 4.500 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.189 4.210 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.764 3.764 wfi_extrapolate 11 7.9 0.001 0.001 3.478 3.478 pw_transfer 1331 11.6 0.065 0.071 3.194 3.323 grid_integrate_task_list 110 12.3 3.164 3.320 3.164 3.320 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.239 3.240 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.219 3.221 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.088 3.218 cp_fm_redistribute_end 48 14.0 2.423 3.213 2.425 3.215 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.130 3.201 cp_fm_diag_elpa_base 48 14.0 0.756 3.074 0.787 3.158 density_rs2pw 110 9.6 0.004 0.004 2.917 3.056 rs_pw_transfer 902 11.9 0.012 0.013 2.830 3.007 calculate_dm_sparse 110 9.5 0.001 0.001 2.955 2.983 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.887 2.946 make_images_data 4110 15.4 0.046 0.050 2.322 2.841 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.019 2.792 fft_wrap_pw1pw2_140 451 13.1 0.221 0.241 2.621 2.751 fft3d_ps 1111 14.6 1.072 1.264 2.424 2.558 cp_fm_cholesky_invert 11 10.9 2.536 2.543 2.536 2.543 calculate_first_density_matrix 1 7.0 0.000 0.001 2.445 2.449 mp_sum_l 6514 12.8 1.754 2.346 1.754 2.346 potential_pw2rs 110 12.3 0.008 0.008 2.274 2.286 grid_collocate_task_list 110 9.6 2.122 2.262 2.122 2.262 mp_alltoall_d11v 2046 13.8 1.684 2.001 1.684 2.001 jit_kernel_multiply 10 16.3 1.137 1.979 1.137 1.979 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.928 1.949 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.934 1.943 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.756 1.768 multiply_cannon_metrocomm4 22605 15.4 0.072 0.077 0.795 1.678 mp_allgather_i34 2055 14.4 0.633 1.643 0.633 1.643 mp_irecv_dv 57340 16.2 0.672 1.563 0.672 1.563 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.539 1.550 acc_transpose_blocks 24660 15.4 0.109 0.112 1.519 1.548 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.367 1.473 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.565000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.753022 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 657.809408E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 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 0.030 0.070 59.532 59.533 qs_mol_dyn_low 1 2.0 0.003 0.003 58.296 59.164 qs_forces 11 3.9 0.002 0.004 58.184 58.186 qs_energies 11 4.9 0.002 0.007 55.039 55.042 scf_env_do_scf 11 5.9 0.001 0.001 47.190 47.190 scf_env_do_scf_inner_loop 99 6.5 0.003 0.010 38.785 38.786 velocity_verlet 10 3.0 0.001 0.002 31.779 31.781 dbcsr_multiply_generic 2055 12.4 0.108 0.111 28.102 28.366 qs_scf_new_mos 99 7.5 0.001 0.001 24.510 24.595 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.509 24.595 ot_scf_mini 99 9.5 0.002 0.003 23.294 23.394 multiply_cannon 2055 13.4 0.212 0.224 21.969 23.116 multiply_cannon_loop 2055 14.4 0.615 0.634 20.847 21.891 ot_mini 99 10.5 0.001 0.001 13.268 13.365 rebuild_ks_matrix 110 8.3 0.000 0.000 12.010 12.135 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.009 12.135 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.601 10.712 multiply_cannon_multrec 16440 15.4 4.013 5.008 9.820 10.702 mp_waitall_1 139946 16.5 6.693 9.536 6.693 9.536 qs_ot_get_derivative 99 11.5 0.001 0.001 8.892 8.992 init_scf_loop 11 6.9 0.001 0.006 8.370 8.370 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.101 6.897 prepare_preconditioner 11 7.9 0.000 0.000 6.623 6.638 make_preconditioner 11 8.9 0.000 0.001 6.623 6.638 sum_up_and_integrate 110 10.3 0.060 0.061 6.291 6.308 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.952 6.294 integrate_v_rspace 110 11.3 0.002 0.002 6.231 6.248 dbcsr_mm_accdrv_process 34862 16.1 4.597 5.349 5.660 5.800 init_scf_run 11 5.9 0.000 0.001 5.471 5.471 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.470 5.471 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.438 5.449 calculate_rho_elec 110 8.6 0.058 0.058 5.437 5.448 qs_ot_get_p 110 10.4 0.001 0.001 5.261 5.403 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.910 5.317 apply_single 110 13.6 0.000 0.000 4.910 5.317 make_m2s 4110 13.4 0.050 0.052 4.091 4.416 multiply_cannon_sync_h2d 16440 15.4 3.746 4.359 3.746 4.359 ot_diis_step 99 11.5 0.010 0.011 4.347 4.347 make_images 4110 14.4 0.392 0.507 3.976 4.299 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.705 3.708 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.049 3.667 grid_integrate_task_list 110 12.3 3.199 3.399 3.199 3.399 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.374 3.374 pw_transfer 1331 11.6 0.064 0.070 3.112 3.119 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.006 3.016 density_rs2pw 110 9.6 0.004 0.004 2.708 2.914 wfi_extrapolate 11 7.9 0.001 0.001 2.904 2.904 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.873 2.874 cp_fm_redistribute_end 48 14.0 1.793 2.849 1.795 2.849 make_images_data 4110 15.4 0.043 0.048 2.386 2.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.805 2.807 cp_fm_diag_elpa_base 48 14.0 0.993 2.704 1.050 2.805 hybrid_alltoall_any 4261 16.3 0.105 0.372 2.125 2.784 rs_pw_transfer 902 11.9 0.011 0.012 2.542 2.749 fft_wrap_pw1pw2_140 451 13.1 0.211 0.214 2.586 2.595 cp_fm_cholesky_invert 11 10.9 2.574 2.580 2.574 2.580 calculate_dm_sparse 110 9.5 0.001 0.001 2.528 2.553 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.481 2.534 calculate_first_density_matrix 1 7.0 0.000 0.002 2.486 2.487 grid_collocate_task_list 110 9.6 2.178 2.370 2.178 2.370 fft3d_ps 1111 14.6 1.065 1.075 2.320 2.337 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.268 2.328 multiply_cannon_metrocomm4 14385 15.4 0.045 0.047 0.845 2.300 mp_irecv_dv 48980 15.7 0.776 2.178 0.776 2.178 potential_pw2rs 110 12.3 0.011 0.011 2.133 2.141 mp_alltoall_d11v 2046 13.8 1.777 2.081 1.777 2.081 mp_sum_l 6514 12.8 1.453 2.030 1.453 2.030 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.946 1.947 jit_kernel_multiply 10 16.3 0.676 1.921 0.676 1.921 dbcsr_complete_redistribute 325 12.2 0.328 0.356 1.428 1.872 cp_fm_upper_to_full 70 13.6 1.367 1.833 1.367 1.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.611 1.626 cp_fm_cholesky_decompose 22 10.9 1.524 1.540 1.524 1.540 mp_allgather_i34 2055 14.4 0.449 1.507 0.449 1.507 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.493 1.505 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.357 1.490 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.964 1.404 mp_waitany 17072 13.8 1.115 1.318 1.115 1.318 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.234 1.243 acc_transpose_blocks 16440 15.4 0.070 0.073 1.226 1.238 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.533000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.727273, yerr=9.185868 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 728.137728E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 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 0.018 0.034 63.983 63.984 qs_mol_dyn_low 1 2.0 0.003 0.004 63.729 63.738 qs_forces 11 3.9 0.002 0.003 63.661 63.664 qs_energies 11 4.9 0.004 0.019 60.316 60.320 scf_env_do_scf 11 5.9 0.001 0.002 52.068 52.071 scf_env_do_scf_inner_loop 99 6.5 0.008 0.035 40.496 40.497 velocity_verlet 10 3.0 0.002 0.003 36.381 36.383 dbcsr_multiply_generic 2055 12.4 0.117 0.122 29.420 29.695 qs_scf_new_mos 99 7.5 0.001 0.001 26.275 26.377 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.274 26.376 ot_scf_mini 99 9.5 0.003 0.004 24.651 24.760 multiply_cannon 2055 13.4 0.243 0.272 22.498 23.814 multiply_cannon_loop 2055 14.4 0.887 0.908 21.142 21.795 ot_mini 99 10.5 0.001 0.001 14.226 14.354 multiply_cannon_multrec 24660 15.4 4.205 6.716 12.625 13.914 rebuild_ks_matrix 110 8.3 0.000 0.000 11.781 11.894 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.780 11.894 init_scf_loop 11 6.9 0.001 0.002 11.524 11.525 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.425 10.527 qs_ot_get_derivative 99 11.5 0.001 0.001 10.069 10.178 prepare_preconditioner 11 7.9 0.000 0.000 9.812 9.828 make_preconditioner 11 8.9 0.000 0.001 9.811 9.828 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.076 9.506 dbcsr_mm_accdrv_process 52304 16.0 6.723 8.172 8.275 9.226 mp_waitall_1 121746 16.5 4.384 6.479 4.384 6.479 sum_up_and_integrate 110 10.3 0.067 0.071 6.250 6.262 integrate_v_rspace 110 11.3 0.002 0.003 6.183 6.198 qs_ot_get_p 110 10.4 0.001 0.001 5.459 5.592 make_m2s 4110 13.4 0.060 0.063 5.324 5.589 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.554 5.567 calculate_rho_elec 110 8.6 0.077 0.081 5.553 5.566 init_scf_run 11 5.9 0.000 0.001 5.462 5.465 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.462 5.464 make_images 4110 14.4 0.575 0.697 5.183 5.442 cp_fm_upper_to_full 70 13.8 3.236 4.590 3.236 4.590 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.028 4.125 apply_single 110 13.6 0.000 0.000 4.028 4.125 ot_diis_step 99 11.5 0.011 0.011 4.120 4.120 dbcsr_complete_redistribute 325 12.2 0.422 0.473 2.658 3.777 qs_ot_p2m_diag 48 11.0 0.054 0.064 3.709 3.723 multiply_cannon_sync_h2d 24660 15.4 3.207 3.429 3.207 3.429 grid_integrate_task_list 110 12.3 3.282 3.408 3.282 3.408 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.283 3.334 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.517 3.260 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.237 3.238 pw_transfer 1331 11.6 0.064 0.071 3.199 3.222 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.095 3.201 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.094 3.120 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.995 3.058 make_images_data 4110 15.4 0.046 0.050 2.662 2.975 wfi_extrapolate 11 7.9 0.001 0.001 2.958 2.958 calculate_dm_sparse 110 9.5 0.001 0.001 2.913 2.935 density_rs2pw 110 9.6 0.004 0.004 2.704 2.911 hybrid_alltoall_any 4261 16.3 0.119 0.459 2.301 2.891 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.726 2.818 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.803 2.805 mp_alltoall_i22 605 13.7 1.629 2.790 1.629 2.790 cp_fm_cholesky_invert 11 10.9 2.718 2.729 2.718 2.729 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.700 2.702 cp_fm_redistribute_end 48 14.0 1.350 2.671 1.352 2.672 fft_wrap_pw1pw2_140 451 13.1 0.202 0.213 2.628 2.657 cp_fm_diag_elpa_base 48 14.0 1.241 2.537 1.318 2.644 rs_pw_transfer 902 11.9 0.010 0.011 2.367 2.593 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.426 2.470 calculate_first_density_matrix 1 7.0 0.001 0.002 2.418 2.423 grid_collocate_task_list 110 9.6 2.221 2.421 2.221 2.421 fft3d_ps 1111 14.6 1.061 1.092 2.397 2.412 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.287 2.289 jit_kernel_multiply 12 15.8 1.224 2.180 1.224 2.180 mp_alltoall_d11v 2046 13.8 1.791 2.096 1.791 2.096 potential_pw2rs 110 12.3 0.012 0.013 2.040 2.051 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.698 1.735 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.597 1.702 cp_fm_cholesky_decompose 22 10.9 1.633 1.683 1.633 1.683 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.600 1.613 mp_allgather_i34 2055 14.4 0.460 1.558 0.460 1.558 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.847 1.548 mp_sum_l 6514 12.8 0.917 1.541 0.917 1.541 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.528 1.539 acc_transpose_blocks 24660 15.4 0.105 0.107 1.491 1.510 mp_irecv_dv 62702 16.1 0.749 1.474 0.749 1.474 mp_waitany 13376 13.8 1.057 1.360 1.057 1.360 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.224 1.335 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=63.984000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.545455, yerr=7.866657 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 826.773504E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.031 54.439 54.439 qs_mol_dyn_low 1 2.0 0.003 0.003 54.207 54.216 qs_forces 11 3.9 0.002 0.002 53.761 53.762 qs_energies 11 4.9 0.001 0.002 50.145 50.151 scf_env_do_scf 11 5.9 0.000 0.001 41.784 41.784 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.077 34.078 velocity_verlet 10 3.0 0.002 0.002 30.795 30.821 dbcsr_multiply_generic 2055 12.4 0.105 0.107 22.757 22.862 qs_scf_new_mos 99 7.5 0.001 0.001 20.062 20.122 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.061 20.122 ot_scf_mini 99 9.5 0.002 0.003 18.831 18.891 multiply_cannon 2055 13.4 0.249 0.266 17.355 18.652 multiply_cannon_loop 2055 14.4 0.320 0.333 16.007 16.213 rebuild_ks_matrix 110 8.3 0.000 0.000 11.441 11.486 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.441 11.485 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.184 10.223 ot_mini 99 10.5 0.001 0.001 10.089 10.144 multiply_cannon_multrec 8220 15.4 3.166 4.371 7.380 8.650 mp_waitall_1 103326 16.6 5.942 7.664 5.942 7.664 init_scf_loop 11 6.9 0.000 0.000 7.658 7.659 qs_ot_get_derivative 99 11.5 0.001 0.001 6.256 6.313 sum_up_and_integrate 110 10.3 0.080 0.082 6.151 6.164 integrate_v_rspace 110 11.3 0.003 0.003 6.071 6.082 prepare_preconditioner 11 7.9 0.000 0.000 6.020 6.031 make_preconditioner 11 8.9 0.000 0.000 6.020 6.031 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.616 5.693 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.549 5.564 calculate_rho_elec 110 8.6 0.115 0.115 5.549 5.563 init_scf_run 11 5.9 0.000 0.001 5.255 5.255 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.255 5.255 dbcsr_mm_accdrv_process 17442 15.9 2.765 3.786 4.084 4.996 qs_ot_get_p 110 10.4 0.001 0.001 4.818 4.896 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.062 4.617 make_m2s 4110 13.4 0.039 0.041 4.162 4.420 make_images 4110 14.4 0.636 0.688 4.032 4.288 ot_diis_step 99 11.5 0.012 0.012 3.813 3.813 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.739 3.783 apply_single 110 13.6 0.000 0.000 3.739 3.783 grid_integrate_task_list 110 12.3 3.365 3.510 3.365 3.510 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.490 3.493 pw_transfer 1331 11.6 0.064 0.069 3.213 3.231 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.188 3.189 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.106 3.128 multiply_cannon_sync_h2d 8220 15.4 2.898 3.026 2.898 3.026 cp_fm_cholesky_invert 11 10.9 2.940 2.944 2.940 2.944 make_images_data 4110 15.4 0.038 0.043 2.379 2.783 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.771 2.773 density_rs2pw 110 9.6 0.004 0.004 2.613 2.712 wfi_extrapolate 11 7.9 0.001 0.001 2.689 2.689 fft_wrap_pw1pw2_140 451 13.1 0.213 0.218 2.659 2.688 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.678 2.679 hybrid_alltoall_any 4261 16.3 0.199 0.857 2.304 2.665 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 2.658 2.659 cp_fm_redistribute_end 48 14.0 0.681 2.650 0.685 2.650 cp_fm_diag_elpa_base 48 14.0 1.781 2.463 1.957 2.616 calculate_dm_sparse 110 9.5 0.001 0.001 2.450 2.499 grid_collocate_task_list 110 9.6 2.326 2.491 2.326 2.491 calculate_first_density_matrix 1 7.0 0.000 0.000 2.480 2.481 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.410 2.426 fft3d_ps 1111 14.6 1.121 1.164 2.363 2.381 rs_pw_transfer 902 11.9 0.010 0.010 2.147 2.246 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.769 1.995 potential_pw2rs 110 12.3 0.015 0.015 1.904 1.907 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.872 1.902 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.777 1.807 mp_alltoall_d11v 2046 13.8 1.604 1.761 1.604 1.761 jit_kernel_multiply 10 15.8 1.012 1.751 1.012 1.751 cp_fm_cholesky_decompose 22 10.9 1.661 1.669 1.661 1.669 mp_allgather_i34 2055 14.4 0.532 1.633 0.532 1.633 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.502 1.630 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.588 1.594 dbcsr_complete_redistribute 325 12.2 0.561 0.581 1.428 1.513 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.420 1.433 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.481 1.411 mp_irecv_dv 24056 15.7 0.457 1.368 0.457 1.368 qs_create_task_list 11 7.9 0.001 0.001 1.223 1.325 generate_qs_task_list 11 8.9 0.378 0.446 1.223 1.325 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.128 1.168 mp_waitany 9240 13.8 1.045 1.139 1.045 1.139 acc_transpose_blocks 8220 15.4 0.036 0.037 1.111 1.119 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.439000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=777.909091, yerr=9.876092 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 1.350758E+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 9672 819. 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 0.020 0.038 84.317 84.317 qs_mol_dyn_low 1 2.0 0.003 0.003 83.976 83.985 qs_forces 11 3.9 0.002 0.002 83.912 83.913 qs_energies 11 4.9 0.001 0.001 79.883 79.884 scf_env_do_scf 11 5.9 0.001 0.001 70.066 70.066 velocity_verlet 10 3.0 0.002 0.002 54.197 54.202 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.981 41.982 dbcsr_multiply_generic 2055 12.4 0.119 0.122 28.307 28.400 init_scf_loop 11 6.9 0.000 0.000 28.014 28.015 prepare_preconditioner 11 7.9 0.000 0.000 26.075 26.082 make_preconditioner 11 8.9 0.000 0.000 26.075 26.082 qs_scf_new_mos 99 7.5 0.001 0.001 25.770 25.828 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.769 25.827 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.362 25.558 ot_scf_mini 99 9.5 0.002 0.002 24.014 24.049 multiply_cannon 2055 13.4 0.342 0.371 21.452 22.233 multiply_cannon_loop 2055 14.4 0.339 0.345 19.703 20.000 cp_fm_upper_to_full 70 14.2 12.646 18.073 12.646 18.073 ot_mini 99 10.5 0.001 0.001 13.417 13.452 rebuild_ks_matrix 110 8.3 0.001 0.001 12.986 13.031 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.985 13.030 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.808 11.848 dbcsr_complete_redistribute 325 12.2 1.022 1.050 7.286 10.493 multiply_cannon_multrec 8220 15.4 4.376 4.579 9.613 9.733 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.258 9.464 qs_ot_get_derivative 99 11.5 0.001 0.001 8.887 8.924 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.697 8.883 mp_alltoall_i22 605 13.7 5.324 8.509 5.324 8.509 mp_waitall_1 84994 16.7 7.343 8.198 7.343 8.198 sum_up_and_integrate 110 10.3 0.150 0.151 6.532 6.543 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.398 6.438 calculate_rho_elec 110 8.6 0.227 0.227 6.397 6.437 integrate_v_rspace 110 11.3 0.003 0.004 6.382 6.394 make_m2s 4110 13.4 0.043 0.043 5.121 5.607 init_scf_run 11 5.9 0.000 0.001 5.599 5.599 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.599 5.599 qs_ot_get_p 110 10.4 0.001 0.001 5.464 5.510 make_images 4110 14.4 0.881 0.930 4.932 5.418 dbcsr_mm_accdrv_process 11614 15.7 3.338 3.660 5.095 5.340 cp_fm_cholesky_invert 11 10.9 5.212 5.217 5.212 5.217 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.662 5.175 apply_single 110 13.6 0.000 0.000 4.661 5.174 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.747 5.114 ot_diis_step 99 11.5 0.015 0.015 4.507 4.507 multiply_cannon_sync_h2d 8220 15.4 3.953 3.958 3.953 3.958 qs_ot_p2m_diag 48 11.0 0.150 0.155 3.929 3.936 pw_transfer 1331 11.6 0.073 0.073 3.700 3.709 grid_integrate_task_list 110 12.3 3.653 3.709 3.653 3.709 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.625 3.626 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.584 3.594 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.489 3.490 hybrid_alltoall_any 4261 16.3 0.255 0.554 2.833 3.482 make_images_data 4110 15.4 0.042 0.044 2.756 3.387 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.851 3.318 wfi_extrapolate 11 7.9 0.001 0.001 3.183 3.183 calculate_dm_sparse 110 9.5 0.001 0.001 3.162 3.181 fft_wrap_pw1pw2_140 451 13.1 0.216 0.218 3.116 3.121 density_rs2pw 110 9.6 0.004 0.004 2.900 2.920 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.899 2.900 cp_fm_diag_elpa_base 48 14.0 2.382 2.568 2.898 2.898 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.849 2.853 fft3d_ps 1111 14.6 1.269 1.276 2.794 2.804 grid_collocate_task_list 110 9.6 2.624 2.652 2.624 2.652 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.353 2.373 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.347 2.363 calculate_first_density_matrix 1 7.0 0.000 0.000 2.315 2.315 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.173 2.245 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.197 rs_pw_transfer 902 11.9 0.010 0.011 2.047 2.097 mp_alltoall_d11v 2046 13.8 2.002 2.055 2.002 2.055 potential_pw2rs 110 12.3 0.021 0.021 1.992 1.998 cp_fm_cholesky_decompose 22 10.9 1.974 1.987 1.974 1.987 qs_create_task_list 11 7.9 0.000 0.001 1.897 1.940 generate_qs_task_list 11 8.9 0.738 0.791 1.896 1.940 jit_kernel_multiply 10 15.2 1.558 1.848 1.558 1.848 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.784 1.789 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.750 1.787 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.702 1.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=84.317000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1215.000000, yerr=64.194307 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 628.318208E+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 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2529087. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.077 0.204 202.470 202.473 qs_mol_dyn_low 1 2.0 0.003 0.004 201.835 201.849 qs_forces 11 3.9 0.004 0.005 201.721 201.726 qs_energies 11 4.9 0.003 0.007 196.166 196.182 scf_env_do_scf 11 5.9 0.001 0.003 179.702 179.706 scf_env_do_scf_inner_loop 117 6.6 0.003 0.007 159.167 159.169 dbcsr_multiply_generic 2507 12.6 0.180 0.194 124.163 125.017 velocity_verlet 10 3.0 0.001 0.002 121.486 121.487 qs_scf_new_mos 117 7.6 0.001 0.006 120.829 121.171 qs_scf_loop_do_ot 117 8.6 0.001 0.001 120.827 121.171 ot_scf_mini 117 9.6 0.004 0.009 114.235 114.534 multiply_cannon 2507 13.6 0.236 0.244 100.882 103.553 multiply_cannon_loop 2507 14.6 2.119 2.184 98.664 101.030 ot_mini 117 10.6 0.001 0.001 65.817 66.123 multiply_cannon_multrec 60168 15.6 33.236 35.427 41.792 44.272 qs_ot_get_derivative 117 11.6 0.001 0.001 40.872 41.181 rebuild_ks_matrix 128 8.3 0.001 0.001 33.106 33.485 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 33.105 33.485 mp_waitall_1 267128 16.5 27.982 30.602 27.982 30.602 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.733 30.054 multiply_cannon_sync_h2d 60168 15.6 27.342 29.216 27.342 29.216 qs_ot_get_p 128 10.4 0.001 0.002 26.539 26.910 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.349 25.494 apply_single 128 13.6 0.001 0.001 24.348 25.494 ot_diis_step 117 11.6 0.007 0.008 24.630 24.631 init_scf_loop 11 6.9 0.004 0.014 20.458 20.462 qs_ot_p2m_diag 83 11.4 0.077 0.098 19.889 19.986 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 19.026 19.213 multiply_cannon_metrocomm3 60168 15.6 0.114 0.122 15.575 17.556 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.355 17.356 prepare_preconditioner 11 7.9 0.000 0.000 15.856 15.907 make_preconditioner 11 8.9 0.000 0.002 15.856 15.907 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.083 15.261 cp_fm_diag_elpa 83 13.4 0.000 0.000 14.565 14.569 cp_fm_redistribute_end 83 14.4 11.519 14.496 11.530 14.498 cp_fm_diag_elpa_base 83 14.4 2.927 14.132 2.958 14.250 make_m2s 5014 13.6 0.105 0.114 13.749 14.089 make_images 5014 14.6 0.401 0.423 13.567 13.920 sum_up_and_integrate 128 10.3 0.089 0.106 13.848 13.882 integrate_v_rspace 128 11.3 0.003 0.004 13.758 13.796 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.476 12.526 calculate_rho_elec 128 8.7 0.045 0.063 12.475 12.525 init_scf_run 11 5.9 0.000 0.001 12.313 12.314 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.313 12.313 mp_sum_l 7870 13.0 8.304 9.537 8.304 9.537 cp_fm_cholesky_invert 11 10.9 9.046 9.054 9.046 9.054 wfi_extrapolate 11 7.9 0.001 0.001 8.960 8.960 dbcsr_mm_accdrv_process 124484 16.2 3.309 3.444 8.117 8.624 calculate_dm_sparse 128 9.5 0.001 0.001 8.398 8.513 multiply_cannon_metrocomm1 60168 15.6 0.089 0.094 5.935 8.003 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.813 7.985 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.820 7.968 make_images_data 5014 15.6 0.066 0.073 6.763 7.726 grid_integrate_task_list 128 12.3 7.075 7.512 7.075 7.512 hybrid_alltoall_any 5200 16.5 0.289 2.244 5.935 7.388 pw_transfer 1547 11.6 0.074 0.104 6.764 7.078 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.561 6.847 density_rs2pw 128 9.7 0.006 0.007 6.286 6.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.705 6.716 rs_pw_transfer 1046 11.9 0.017 0.018 5.469 6.046 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.822 5.973 fft_wrap_pw1pw2_140 523 13.2 0.446 0.511 5.675 5.884 mp_alltoall_d11v 2415 14.1 4.174 5.606 4.174 5.606 fft3d_ps 1291 14.7 2.095 2.576 5.356 5.578 grid_collocate_task_list 128 9.7 4.732 5.101 4.732 5.101 cp_fm_cholesky_decompose 22 10.9 4.608 4.622 4.608 4.622 potential_pw2rs 128 12.3 0.009 0.010 4.367 4.407 mp_sum_d 4460 12.2 3.638 4.371 3.638 4.371 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.473000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=6.875517 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 832.798720E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4087 57173. MP_Allreduce 11257 946. MP_Sync 168 MP_Alltoall 1955 5079745. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 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 0.020 0.033 188.354 188.355 qs_mol_dyn_low 1 2.0 0.003 0.003 187.834 187.847 qs_forces 11 3.9 0.003 0.003 187.386 187.387 qs_energies 11 4.9 0.001 0.002 180.727 180.738 scf_env_do_scf 11 5.9 0.001 0.001 164.630 164.640 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 131.658 131.660 velocity_verlet 10 3.0 0.001 0.002 118.005 118.014 dbcsr_multiply_generic 2485 12.5 0.185 0.190 96.411 97.628 qs_scf_new_mos 116 7.6 0.001 0.001 93.708 94.085 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.707 94.084 ot_scf_mini 116 9.6 0.004 0.004 88.948 89.413 multiply_cannon 2485 13.5 0.474 0.524 76.672 80.927 multiply_cannon_loop 2485 14.5 1.240 1.278 73.665 76.606 ot_mini 116 10.6 0.001 0.001 49.497 49.888 mp_waitall_1 212858 16.6 24.380 36.871 24.380 36.871 multiply_cannon_multrec 29820 15.5 21.787 25.614 31.562 35.642 init_scf_loop 11 6.9 0.000 0.000 32.882 32.883 rebuild_ks_matrix 127 8.3 0.001 0.001 32.260 32.728 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.020 32.259 32.727 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.056 29.476 prepare_preconditioner 11 7.9 0.000 0.000 28.529 28.618 make_preconditioner 11 8.9 0.000 0.000 28.529 28.618 qs_ot_get_derivative 116 11.6 0.001 0.002 27.746 28.209 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.224 27.742 multiply_cannon_metrocomm3 29820 15.5 0.093 0.098 15.641 27.659 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.841 23.040 apply_single 127 13.6 0.001 0.001 21.841 23.040 qs_ot_get_p 127 10.4 0.001 0.001 21.492 22.081 ot_diis_step 116 11.6 0.014 0.015 21.580 21.582 multiply_cannon_sync_h2d 29820 15.5 19.030 20.871 19.030 20.871 qs_ot_p2m_diag 82 11.4 0.184 0.213 16.773 16.809 cp_fm_cholesky_invert 11 10.9 16.756 16.769 16.756 16.769 cp_dbcsr_syevd 82 12.4 0.005 0.005 15.647 15.648 make_m2s 4970 13.5 0.089 0.095 14.170 15.489 make_images 4970 14.5 1.145 1.328 13.961 15.281 sum_up_and_integrate 127 10.3 0.115 0.131 14.165 14.194 integrate_v_rspace 127 11.3 0.003 0.003 14.050 14.083 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.727 12.760 calculate_rho_elec 127 8.7 0.087 0.104 12.727 12.759 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.596 12.605 cp_fm_redistribute_end 82 14.4 7.358 12.537 7.367 12.538 cp_fm_diag_elpa_base 82 14.4 4.937 12.045 5.152 12.403 init_scf_run 11 5.9 0.000 0.001 11.367 11.369 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.367 11.369 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 10.730 11.061 multiply_cannon_metrocomm4 27335 15.5 0.093 0.106 3.758 10.394 make_images_data 4970 15.5 0.064 0.070 8.650 10.203 mp_irecv_dv 68888 16.3 3.568 10.015 3.568 10.015 dbcsr_mm_accdrv_process 61726 16.2 4.597 5.517 9.241 9.850 hybrid_alltoall_any 5155 16.4 0.340 1.509 7.359 9.396 wfi_extrapolate 11 7.9 0.001 0.001 8.267 8.267 pw_transfer 1535 11.6 0.084 0.103 7.637 7.717 grid_integrate_task_list 127 12.3 7.131 7.588 7.131 7.588 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.415 7.476 density_rs2pw 127 9.7 0.006 0.006 6.584 7.040 cp_fm_cholesky_decompose 22 10.9 6.896 6.981 6.896 6.981 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.171 6.925 calculate_dm_sparse 127 9.5 0.001 0.001 6.453 6.608 fft_wrap_pw1pw2_140 519 13.2 0.466 0.516 6.484 6.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.070 6.081 rs_pw_transfer 1038 11.9 0.014 0.016 5.410 5.849 fft3d_ps 1281 14.7 2.753 2.899 5.805 5.839 mp_sum_l 7804 13.0 3.805 5.560 3.805 5.560 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.295 5.352 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.232 5.348 grid_collocate_task_list 127 9.7 4.873 5.275 4.873 5.275 mp_allgather_i34 2485 14.5 1.594 4.705 1.594 4.705 potential_pw2rs 127 12.3 0.015 0.018 4.680 4.703 mp_alltoall_d11v 2401 14.1 4.094 4.521 4.094 4.521 mp_sum_d 4443 12.2 2.621 4.053 2.621 4.053 dbcsr_complete_redistribute 393 12.7 0.772 0.850 3.116 3.968 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.355000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.545455, yerr=4.658592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/17/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 2.906045E+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 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 936.980480E+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 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4089 57139. MP_Allreduce 11261 985. MP_Sync 168 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_comm_split 82 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 0.018 0.032 173.151 173.152 qs_mol_dyn_low 1 2.0 0.003 0.003 172.616 172.757 qs_forces 11 3.9 0.003 0.005 172.489 172.496 qs_energies 11 4.9 0.001 0.002 166.042 166.051 scf_env_do_scf 11 5.9 0.001 0.001 150.669 150.669 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.880 115.880 velocity_verlet 10 3.0 0.001 0.002 110.538 110.540 dbcsr_multiply_generic 2485 12.5 0.193 0.211 80.779 81.860 qs_scf_new_mos 116 7.6 0.001 0.001 79.936 80.244 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.935 80.243 ot_scf_mini 116 9.6 0.003 0.004 75.828 76.181 multiply_cannon 2485 13.5 0.495 0.512 61.152 65.679 multiply_cannon_loop 2485 14.5 0.847 0.881 58.305 60.934 ot_mini 116 10.6 0.001 0.001 42.061 42.415 init_scf_loop 11 6.9 0.000 0.000 34.689 34.690 mp_waitall_1 169034 16.6 25.095 34.066 25.095 34.066 prepare_preconditioner 11 7.9 0.000 0.000 30.720 30.774 make_preconditioner 11 8.9 0.000 0.000 30.720 30.774 rebuild_ks_matrix 127 8.3 0.001 0.001 29.660 30.166 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 29.660 30.165 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.388 29.752 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.773 27.224 multiply_cannon_multrec 19880 15.5 13.416 16.563 22.083 25.186 multiply_cannon_metrocomm3 19880 15.5 0.060 0.063 15.369 23.984 qs_ot_get_derivative 116 11.6 0.001 0.002 22.446 22.796 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.739 20.651 apply_single 127 13.6 0.001 0.001 19.738 20.651 qs_ot_get_p 127 10.4 0.001 0.001 19.336 19.806 ot_diis_step 116 11.6 0.017 0.018 19.509 19.509 make_m2s 4970 13.5 0.080 0.085 14.715 15.535 multiply_cannon_sync_h2d 19880 15.5 14.059 15.515 14.059 15.515 make_images 4970 14.5 1.169 1.256 14.483 15.296 qs_ot_p2m_diag 82 11.4 0.261 0.268 15.147 15.154 cp_fm_cholesky_invert 11 10.9 14.364 14.373 14.364 14.373 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.161 14.162 sum_up_and_integrate 127 10.3 0.131 0.144 13.935 13.962 integrate_v_rspace 127 11.3 0.003 0.004 13.804 13.835 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.792 12.832 calculate_rho_elec 127 8.7 0.131 0.145 12.792 12.832 cp_fm_diag_elpa 82 13.4 0.000 0.001 11.082 11.083 cp_fm_redistribute_end 82 14.4 4.191 11.020 4.207 11.025 cp_fm_diag_elpa_base 82 14.4 6.398 10.430 6.798 10.900 init_scf_run 11 5.9 0.000 0.001 10.430 10.430 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.430 10.430 make_images_data 4970 15.5 0.060 0.066 9.169 10.429 hybrid_alltoall_any 5155 16.4 0.427 1.972 8.018 9.486 multiply_cannon_metrocomm4 17395 15.5 0.061 0.071 3.412 9.356 mp_irecv_dv 49801 16.2 3.291 9.102 3.291 9.102 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.725 8.969 dbcsr_mm_accdrv_process 41158 16.2 4.394 4.993 8.132 8.240 grid_integrate_task_list 127 12.3 7.231 7.758 7.231 7.758 pw_transfer 1535 11.6 0.083 0.103 7.625 7.726 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.404 7.509 cp_fm_upper_to_full 104 14.5 5.714 7.456 5.714 7.456 wfi_extrapolate 11 7.9 0.001 0.001 7.309 7.309 cp_fm_cholesky_decompose 22 10.9 7.245 7.270 7.245 7.270 density_rs2pw 127 9.7 0.005 0.006 6.330 6.749 fft_wrap_pw1pw2_140 519 13.2 0.475 0.529 6.534 6.653 dbcsr_complete_redistribute 393 12.7 1.179 1.233 4.572 6.313 calculate_dm_sparse 127 9.5 0.001 0.002 5.758 5.840 fft3d_ps 1281 14.7 2.673 2.874 5.686 5.736 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.510 5.517 grid_collocate_task_list 127 9.7 5.032 5.462 5.032 5.462 rs_pw_transfer 1038 11.9 0.014 0.014 4.901 5.405 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.535 5.204 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.394 5.128 mp_alltoall_d11v 2401 14.1 4.237 4.798 4.237 4.798 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.593 4.737 mp_allgather_i34 2485 14.5 1.385 4.466 1.385 4.466 potential_pw2rs 127 12.3 0.020 0.022 4.396 4.412 mp_sum_l 7804 13.0 3.097 4.393 3.097 4.393 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.312 4.025 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.970 3.995 mp_alltoall_i22 712 14.1 1.876 3.767 1.876 3.767 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 3.702 3.703 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.152000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.909091, yerr=11.476890 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 1.137238E+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 4085 57194. MP_Allreduce 11251 1067. MP_Sync 170 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 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 0.024 0.033 183.958 183.959 qs_mol_dyn_low 1 2.0 0.003 0.003 183.586 183.600 qs_forces 11 3.9 0.003 0.003 183.470 183.483 qs_energies 11 4.9 0.001 0.002 176.430 176.441 scf_env_do_scf 11 5.9 0.001 0.002 159.938 159.948 velocity_verlet 10 3.0 0.002 0.002 122.555 122.558 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 114.018 114.019 dbcsr_multiply_generic 2507 12.6 0.191 0.195 79.148 79.941 qs_scf_new_mos 117 7.6 0.001 0.001 78.708 79.004 qs_scf_loop_do_ot 117 8.6 0.001 0.001 78.707 79.003 ot_scf_mini 117 9.6 0.003 0.003 74.236 74.524 multiply_cannon 2507 13.6 0.559 0.589 54.640 57.929 multiply_cannon_loop 2507 14.6 1.184 1.210 50.904 52.844 init_scf_loop 11 6.9 0.000 0.000 45.797 45.798 ot_mini 117 10.6 0.001 0.001 42.203 42.516 prepare_preconditioner 11 7.9 0.000 0.000 41.751 41.776 make_preconditioner 11 8.9 0.000 0.000 41.751 41.776 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.507 40.411 multiply_cannon_multrec 30084 15.6 14.011 19.343 25.886 30.660 rebuild_ks_matrix 128 8.3 0.001 0.001 28.879 29.123 qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.038 28.878 29.122 mp_waitall_1 147882 16.7 17.202 26.384 17.202 26.384 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.060 26.277 qs_ot_get_derivative 117 11.6 0.001 0.002 22.575 22.879 make_m2s 5014 13.6 0.096 0.098 20.130 21.232 make_images 5014 14.6 1.976 2.261 19.822 20.923 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.049 19.583 apply_single 128 13.6 0.001 0.001 19.048 19.583 ot_diis_step 117 11.6 0.017 0.018 19.506 19.507 qs_ot_get_p 128 10.4 0.001 0.001 18.316 18.676 cp_fm_upper_to_full 105 14.7 10.919 16.115 10.919 16.115 cp_fm_cholesky_invert 11 10.9 15.981 15.990 15.981 15.990 multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 6.459 15.383 qs_ot_p2m_diag 83 11.4 0.342 0.389 14.223 14.274 sum_up_and_integrate 128 10.3 0.140 0.152 13.976 14.002 integrate_v_rspace 128 11.3 0.003 0.003 13.836 13.867 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.027 13.059 calculate_rho_elec 128 8.7 0.175 0.190 13.026 13.058 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.960 12.961 multiply_cannon_sync_h2d 30084 15.6 11.719 12.960 11.719 12.960 dbcsr_complete_redistribute 395 12.7 1.514 1.638 8.811 12.543 make_images_data 5014 15.6 0.063 0.067 10.803 12.213 dbcsr_mm_accdrv_process 62264 16.2 7.285 8.308 11.451 11.989 hybrid_alltoall_any 5200 16.5 0.525 2.206 9.767 11.191 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.462 11.156 init_scf_run 11 5.9 0.000 0.001 10.593 10.595 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.593 10.594 cp_fm_diag_elpa 83 13.4 0.000 0.001 9.946 9.949 cp_fm_redistribute_end 83 14.4 1.718 9.882 1.732 9.888 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.221 9.809 cp_fm_diag_elpa_base 83 14.4 7.554 9.290 8.124 9.766 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.337 9.544 mp_alltoall_i22 716 14.1 5.478 9.136 5.478 9.136 grid_integrate_task_list 128 12.3 7.506 7.925 7.506 7.925 pw_transfer 1547 11.6 0.084 0.099 7.827 7.900 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.815 7.806 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.603 7.681 cp_fm_cholesky_decompose 22 10.9 7.473 7.583 7.473 7.583 wfi_extrapolate 11 7.9 0.001 0.001 7.561 7.561 mp_irecv_dv 76098 16.2 2.670 7.535 2.670 7.535 fft_wrap_pw1pw2_140 523 13.2 0.506 0.516 6.744 6.838 density_rs2pw 128 9.7 0.006 0.006 6.151 6.542 calculate_dm_sparse 128 9.5 0.001 0.001 6.135 6.224 fft3d_ps 1291 14.7 2.802 2.886 5.814 5.882 grid_collocate_task_list 128 9.7 5.200 5.536 5.200 5.536 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.416 5.466 mp_alltoall_d11v 2415 14.1 4.789 5.352 4.789 5.352 rs_pw_transfer 1046 11.9 0.013 0.015 4.446 4.818 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.351 4.443 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.357 4.431 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.419 4.420 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.136 4.190 potential_pw2rs 128 12.3 0.022 0.022 4.164 4.179 dbcsr_special_finalize 12535 15.6 0.068 0.071 3.480 3.726 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=183.959000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.818182, yerr=16.617724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.511690E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350154512 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.060 171.523 171.523 qs_mol_dyn_low 1 2.0 0.003 0.003 171.044 171.056 qs_forces 11 3.9 0.003 0.003 170.633 170.642 qs_energies 11 4.9 0.004 0.005 163.312 163.326 scf_env_do_scf 11 5.9 0.001 0.001 146.210 146.223 velocity_verlet 10 3.0 0.002 0.002 112.588 112.610 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 110.507 110.508 dbcsr_multiply_generic 2507 12.6 0.183 0.189 74.673 75.431 qs_scf_new_mos 117 7.6 0.001 0.001 75.022 75.166 qs_scf_loop_do_ot 117 8.6 0.001 0.001 75.021 75.166 ot_scf_mini 117 9.6 0.004 0.004 70.567 70.710 multiply_cannon 2507 13.6 0.585 0.614 54.380 59.242 multiply_cannon_loop 2507 14.6 0.443 0.453 49.667 51.001 ot_mini 117 10.6 0.001 0.001 39.708 39.852 init_scf_loop 11 6.9 0.000 0.000 35.551 35.553 mp_waitall_1 125778 16.7 26.277 34.021 26.277 34.021 prepare_preconditioner 11 7.9 0.000 0.000 31.707 31.731 make_preconditioner 11 8.9 0.000 0.000 31.707 31.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.458 29.732 rebuild_ks_matrix 128 8.3 0.001 0.001 28.486 28.619 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 28.485 28.618 qs_ks_update_qs_env 128 7.6 0.001 0.001 25.986 26.106 multiply_cannon_multrec 10028 15.6 10.418 14.170 17.678 21.160 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.444 19.988 apply_single 128 13.6 0.001 0.001 19.444 19.988 ot_diis_step 117 11.6 0.020 0.020 19.929 19.929 qs_ot_get_derivative 117 11.6 0.002 0.002 19.712 19.854 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 12.074 19.357 make_m2s 5014 13.6 0.067 0.072 16.638 19.052 make_images 5014 14.6 2.316 2.692 16.330 18.748 cp_fm_cholesky_invert 11 10.9 18.032 18.037 18.032 18.037 qs_ot_get_p 128 10.4 0.001 0.001 17.782 17.947 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.992 14.010 sum_up_and_integrate 128 10.3 0.182 0.191 13.897 13.953 integrate_v_rspace 128 11.3 0.003 0.004 13.715 13.773 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.072 13.110 calculate_rho_elec 128 8.7 0.257 0.269 13.071 13.109 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.861 12.863 make_images_data 5014 15.6 0.052 0.060 10.266 12.785 hybrid_alltoall_any 5200 16.5 0.834 3.810 10.080 12.471 multiply_cannon_sync_h2d 10028 15.6 11.575 12.366 11.575 12.366 init_scf_run 11 5.9 0.000 0.001 10.235 10.235 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.235 10.235 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.864 9.876 cp_fm_diag_elpa_base 83 14.4 9.622 9.692 9.854 9.865 multiply_cannon_metrocomm1 10028 15.6 0.029 0.029 4.704 8.205 grid_integrate_task_list 128 12.3 7.734 8.077 7.734 8.077 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.969 8.074 mp_allgather_i34 2507 14.6 2.923 8.016 2.923 8.016 cp_fm_cholesky_decompose 22 10.9 7.869 7.960 7.869 7.960 pw_transfer 1547 11.6 0.083 0.092 7.768 7.822 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.547 7.601 dbcsr_mm_accdrv_process 20762 16.1 2.498 3.375 6.886 7.504 wfi_extrapolate 11 7.9 0.001 0.001 7.342 7.342 fft_wrap_pw1pw2_140 523 13.2 0.548 0.587 6.668 6.751 calculate_dm_sparse 128 9.5 0.001 0.001 6.110 6.195 density_rs2pw 128 9.7 0.005 0.005 5.879 6.004 grid_collocate_task_list 128 9.7 5.492 5.793 5.492 5.793 dbcsr_complete_redistribute 395 12.7 2.126 2.215 5.346 5.764 fft3d_ps 1291 14.7 2.725 2.786 5.658 5.719 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 5.315 5.325 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.223 5.234 mp_alltoall_d11v 2415 14.1 4.798 5.218 4.798 5.218 multiply_cannon_metrocomm4 7521 15.6 0.024 0.027 1.899 4.362 mp_irecv_dv 28860 15.9 1.860 4.276 1.860 4.276 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.121 4.169 rs_pw_transfer 1046 11.9 0.012 0.013 3.964 4.143 potential_pw2rs 128 12.3 0.026 0.027 3.966 3.981 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.556 3.872 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.534 3.860 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.683 3.709 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.551 3.663 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.436 3.468 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.523000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1399.818182, yerr=49.233799 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 11.787405E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 1982128 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.0 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 3.112743E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101360 MPI messages size (bytes): total size 1.145137E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.297725E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45848 35601252352 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58564. MP_Allreduce 11104 1511. 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 0.050 0.124 289.834 289.835 qs_mol_dyn_low 1 2.0 0.009 0.052 289.147 289.195 qs_forces 11 3.9 0.004 0.009 288.911 288.913 qs_energies 11 4.9 0.005 0.031 280.162 280.178 scf_env_do_scf 11 5.9 0.004 0.026 258.462 258.472 velocity_verlet 10 3.0 0.009 0.054 210.335 210.356 scf_env_do_scf_inner_loop 118 6.6 0.013 0.084 134.014 134.029 init_scf_loop 11 6.9 0.006 0.049 124.192 124.229 prepare_preconditioner 11 7.9 0.000 0.001 118.914 119.113 make_preconditioner 11 8.9 0.002 0.014 118.913 119.112 make_full_inverse_cholesky 11 9.9 0.000 0.000 94.785 115.535 qs_scf_new_mos 118 7.6 0.003 0.018 91.244 91.368 qs_scf_loop_do_ot 118 8.6 0.007 0.050 91.241 91.367 ot_scf_mini 118 9.6 0.012 0.070 86.412 86.479 dbcsr_multiply_generic 2534 12.6 0.219 0.247 83.711 84.330 cp_fm_upper_to_full 106 14.8 52.794 75.367 52.794 75.367 multiply_cannon 2534 13.6 0.717 0.750 58.785 59.451 multiply_cannon_loop 2534 14.6 0.473 0.485 55.078 56.421 ot_mini 118 10.6 0.004 0.024 44.787 44.865 dbcsr_complete_redistribute 397 12.7 4.001 4.241 29.946 42.416 copy_fm_to_dbcsr 210 11.7 0.004 0.020 26.643 39.129 transfer_fm_to_dbcsr 11 9.9 0.005 0.044 24.081 36.405 mp_alltoall_i22 720 14.1 21.677 34.324 21.677 34.324 rebuild_ks_matrix 129 8.3 0.001 0.002 33.926 33.968 qs_ks_build_kohn_sham_matrix 129 9.3 0.031 0.121 33.925 33.967 cp_fm_cholesky_invert 11 10.9 33.043 33.049 33.043 33.049 mp_waitall_1 104780 16.8 27.989 31.942 27.989 31.942 qs_ks_update_qs_env 129 7.6 0.004 0.026 31.734 31.798 qs_ot_get_p 129 10.4 0.002 0.012 26.317 26.341 qs_ot_get_derivative 118 11.6 0.004 0.020 24.529 24.611 qs_ot_p2m_diag 84 11.4 0.889 0.894 22.040 22.068 make_m2s 5068 13.6 0.077 0.080 19.935 20.929 make_images 5068 14.6 3.799 3.924 19.450 20.449 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.311 20.313 ot_diis_step 118 11.6 0.022 0.025 20.230 20.232 multiply_cannon_metrocomm3 10136 15.6 0.024 0.024 18.717 19.854 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.429 19.632 apply_single 129 13.6 0.001 0.001 19.429 19.631 multiply_cannon_multrec 10136 15.6 10.609 12.346 18.027 18.098 cp_fm_diag_elpa 84 13.4 0.000 0.000 17.081 17.083 cp_fm_diag_elpa_base 84 14.4 12.693 14.282 17.076 17.077 sum_up_and_integrate 129 10.3 0.324 0.327 15.817 15.905 multiply_cannon_sync_h2d 10136 15.6 15.783 15.796 15.783 15.796 integrate_v_rspace 129 11.3 0.004 0.007 15.492 15.580 qs_rho_update_rho_low 129 7.7 0.001 0.004 15.261 15.279 calculate_rho_elec 129 8.7 0.492 0.531 15.260 15.278 hybrid_alltoall_any 5255 16.5 1.309 3.058 10.768 12.652 make_images_data 5068 15.6 0.061 0.065 10.572 12.349 init_scf_run 11 5.9 0.000 0.001 11.564 11.564 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.564 11.564 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.507 9.541 dbcsr_mm_accdrv_process 20954 16.1 3.848 5.584 7.179 9.023 grid_integrate_task_list 129 12.3 8.613 8.808 8.613 8.808 cp_fm_cholesky_decompose 22 10.9 8.700 8.710 8.700 8.710 wfi_extrapolate 11 7.9 0.001 0.001 8.541 8.541 pw_transfer 1559 11.6 0.091 0.092 8.391 8.402 fft_wrap_pw1pw2 1301 12.7 0.011 0.011 8.155 8.165 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 7.887 7.889 mp_alltoall_d11v 2429 14.1 7.443 7.676 7.443 7.676 fft_wrap_pw1pw2_140 527 13.2 0.547 0.572 7.251 7.259 calculate_dm_sparse 129 9.5 0.001 0.001 6.653 6.753 grid_collocate_task_list 129 9.7 6.397 6.434 6.397 6.434 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.201 6.306 fft3d_ps 1301 14.7 2.781 2.819 6.184 6.200 density_rs2pw 129 9.7 0.007 0.019 6.161 6.195 copy_dbcsr_to_fm 187 11.8 0.004 0.004 5.970 6.060 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.835000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2771.909091, yerr=176.330503 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 1.261810E+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 3059 6274. 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 0.019 0.036 84.760 84.761 qs_energies 1 2.0 0.000 0.000 84.345 84.355 ls_scf 1 3.0 0.000 0.000 83.402 83.411 dbcsr_multiply_generic 111 6.7 0.017 0.025 72.397 72.588 multiply_cannon 111 7.7 0.020 0.024 55.748 57.219 multiply_cannon_loop 111 8.7 0.211 0.229 52.408 53.991 ls_scf_main 1 4.0 0.000 0.000 52.131 52.132 density_matrix_trs4 2 5.0 0.002 0.003 46.649 46.723 ls_scf_init_scf 1 4.0 0.000 0.000 28.210 28.211 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.149 27.193 mp_waitall_1 11031 10.9 22.237 25.499 22.237 25.499 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.873 24.893 multiply_cannon_multrec 2664 9.7 8.188 9.044 15.521 17.342 multiply_cannon_sync_h2d 2664 9.7 13.700 15.771 13.700 15.771 make_m2s 222 7.7 0.009 0.011 13.023 13.465 make_images 222 8.7 0.099 0.109 13.000 13.445 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.570 12.383 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.418 8.475 make_images_data 222 9.7 0.004 0.005 7.570 8.080 hybrid_alltoall_any 227 10.6 0.215 1.825 6.597 7.924 dbcsr_mm_accdrv_process 4760 10.4 0.516 0.616 6.952 7.877 dbcsr_mm_accdrv_process_sort 4760 11.4 6.192 7.091 6.192 7.091 calculate_norms 4752 9.8 5.542 6.238 5.542 6.238 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.139 5.317 mp_sum_l 807 5.4 3.103 4.421 3.103 4.421 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.064 4.123 mp_irecv_dv 6231 10.9 2.047 4.095 2.047 4.095 make_images_sizes 222 9.7 0.000 0.000 0.670 3.871 mp_alltoall_i44 222 10.7 0.669 3.870 0.669 3.870 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.303 3.327 arnoldi_extremal 4 6.8 0.000 0.000 3.260 3.285 arnoldi_normal_ev 4 7.8 0.001 0.003 3.260 3.285 build_subspace 16 8.4 0.009 0.012 3.164 3.168 ls_scf_post 1 4.0 0.000 0.000 3.061 3.071 ls_scf_store_result 1 5.0 0.000 0.000 2.865 2.911 dbcsr_special_finalize 555 9.7 0.005 0.006 2.430 2.743 dbcsr_merge_single_wm 555 10.7 0.456 0.596 2.422 2.735 make_images_pack 222 9.7 2.207 2.623 2.209 2.625 dbcsr_matrix_vector_mult 304 9.0 0.004 0.010 2.357 2.590 dbcsr_sort_data 658 11.4 2.223 2.520 2.223 2.520 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.453 2.070 2.454 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.239 2.331 buffer_matrices_ensure_size 222 8.7 1.743 2.074 1.743 2.074 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.752 1.755 rebuild_ks_matrix 3 7.3 0.000 0.000 1.742 1.745 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.742 1.745 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.761000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 2.118844E+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 3058 10339. 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 0.034 0.053 91.656 91.657 qs_energies 1 2.0 0.000 0.000 91.140 91.166 ls_scf 1 3.0 0.000 0.000 89.691 89.718 dbcsr_multiply_generic 111 6.7 0.016 0.021 75.788 76.104 multiply_cannon 111 7.7 0.029 0.040 53.234 57.414 ls_scf_main 1 4.0 0.000 0.000 55.338 55.344 multiply_cannon_loop 111 8.7 0.115 0.123 50.027 53.610 density_matrix_trs4 2 5.0 0.002 0.003 49.643 49.863 ls_scf_init_scf 1 4.0 0.000 0.002 30.879 30.881 mp_waitall_1 9105 10.9 21.649 29.795 21.649 29.795 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.687 29.776 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.271 27.285 multiply_cannon_multrec 1332 9.7 13.039 15.895 22.203 26.116 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.975 21.376 make_m2s 222 7.7 0.006 0.009 15.579 16.220 make_images 222 8.7 1.565 1.959 15.549 16.187 dbcsr_mm_accdrv_process 4041 10.4 0.286 0.453 8.761 10.337 make_images_data 222 9.7 0.004 0.004 9.039 9.950 dbcsr_mm_accdrv_process_sort 4041 11.4 8.355 9.884 8.355 9.884 hybrid_alltoall_any 227 10.6 0.520 2.465 8.404 9.545 mp_sum_l 807 5.4 5.685 9.073 5.685 9.073 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.237 7.709 mp_irecv_dv 3311 11.0 3.216 7.653 3.216 7.653 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.415 6.989 calculate_norms 2376 9.8 6.003 6.692 6.003 6.692 multiply_cannon_sync_h2d 1332 9.7 4.778 5.877 4.778 5.877 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.062 5.266 arnoldi_extremal 4 6.8 0.000 0.000 4.613 4.642 arnoldi_normal_ev 4 7.8 0.001 0.004 4.613 4.642 build_subspace 16 8.4 0.014 0.021 4.350 4.356 ls_scf_post 1 4.0 0.003 0.027 3.473 3.500 dbcsr_matrix_vector_mult 304 9.0 0.005 0.018 3.126 3.341 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.292 dbcsr_matrix_vector_mult_local 304 10.0 2.725 3.202 2.727 3.204 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.260 2.688 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.542 2.621 make_images_pack 222 9.7 2.024 2.390 2.026 2.392 mp_allgather_i34 111 8.7 0.913 2.337 0.913 2.337 dbcsr_sort_data 436 11.2 1.830 2.084 1.830 2.084 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.886 1.888 rebuild_ks_matrix 3 7.3 0.000 0.000 1.874 1.876 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.874 1.876 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.657000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1791.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 2.701169E+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 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.051 94.800 94.803 qs_energies 1 2.0 0.000 0.000 94.137 94.140 ls_scf 1 3.0 0.002 0.004 92.722 92.725 dbcsr_multiply_generic 111 6.7 0.016 0.026 77.557 77.843 ls_scf_main 1 4.0 0.000 0.000 58.263 58.270 multiply_cannon 111 7.7 0.039 0.125 53.217 57.327 multiply_cannon_loop 111 8.7 0.100 0.107 49.634 53.390 density_matrix_trs4 2 5.0 0.002 0.003 52.384 52.570 mp_waitall_1 7281 11.0 24.537 34.649 24.537 34.649 ls_scf_init_scf 1 4.0 0.000 0.002 30.897 30.900 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.730 29.810 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.322 27.338 multiply_cannon_multrec 888 9.7 12.450 15.083 20.921 24.150 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.707 23.439 make_m2s 222 7.7 0.006 0.007 17.263 18.504 make_images 222 8.7 1.967 2.307 17.225 18.466 hybrid_alltoall_any 227 10.6 0.621 2.868 9.525 10.989 make_images_data 222 9.7 0.003 0.004 9.907 10.868 mp_sum_l 807 5.4 5.526 9.767 5.526 9.767 dbcsr_mm_accdrv_process 3754 10.4 0.249 0.431 8.003 9.236 dbcsr_mm_accdrv_process_sort 3754 11.4 7.630 8.805 7.630 8.805 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.327 7.746 multiply_cannon_sync_h2d 888 9.7 6.093 7.460 6.093 7.460 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.494 7.125 mp_irecv_dv 2335 11.1 2.478 7.068 2.478 7.068 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.547 6.693 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.931 5.157 arnoldi_extremal 4 6.8 0.000 0.000 5.122 5.147 arnoldi_normal_ev 4 7.8 0.001 0.005 5.122 5.147 build_subspace 16 8.4 0.014 0.020 4.807 4.813 calculate_norms 1584 9.8 4.264 4.588 4.264 4.588 mp_allgather_i34 111 8.7 1.427 3.895 1.427 3.895 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.423 3.767 dbcsr_matrix_vector_mult_local 304 10.0 2.997 3.582 2.999 3.584 ls_scf_post 1 4.0 0.000 0.001 3.560 3.565 ls_scf_store_result 1 5.0 0.000 0.000 3.301 3.389 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.724 2.809 make_images_sizes 222 9.7 0.000 0.000 1.033 2.217 mp_alltoall_i44 222 10.7 1.033 2.216 1.033 2.216 dbcsr_sort_data 325 11.1 1.891 2.147 1.891 2.147 make_images_pack 222 9.7 1.816 2.139 1.819 2.141 dbcsr_data_release 9322 10.9 1.301 1.992 1.301 1.992 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.803000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2196.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 3.319083E+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 3058 13371. 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 0.046 97.383 97.385 qs_energies 1 2.0 0.000 0.000 96.750 96.754 ls_scf 1 3.0 0.000 0.000 95.106 95.112 dbcsr_multiply_generic 111 6.7 0.016 0.017 79.057 79.350 ls_scf_main 1 4.0 0.000 0.000 59.058 59.062 multiply_cannon 111 7.7 0.075 0.127 51.739 56.578 density_matrix_trs4 2 5.0 0.002 0.003 53.034 53.149 multiply_cannon_loop 111 8.7 0.114 0.127 46.715 49.985 ls_scf_init_scf 1 4.0 0.000 0.000 32.810 32.814 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.662 31.734 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.174 29.190 mp_waitall_1 6369 11.0 23.008 29.114 23.008 29.114 multiply_cannon_multrec 1332 9.7 14.215 17.635 22.014 25.057 make_m2s 222 7.7 0.006 0.008 21.327 22.687 make_images 222 8.7 3.132 3.605 21.277 22.638 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.190 17.637 make_images_data 222 9.7 0.003 0.004 11.888 13.484 hybrid_alltoall_any 227 10.6 0.798 3.803 11.271 12.976 dbcsr_mm_accdrv_process 3641 10.4 0.224 0.501 7.445 8.945 dbcsr_mm_accdrv_process_sort 3641 11.4 7.069 8.531 7.069 8.531 mp_sum_l 807 5.4 4.404 8.248 4.404 8.248 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.505 6.674 multiply_cannon_sync_h2d 1332 9.7 5.507 6.211 5.507 6.211 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.099 6.174 mp_irecv_dv 3229 10.9 2.075 6.091 2.075 6.091 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.761 5.365 arnoldi_extremal 4 6.8 0.000 0.000 5.194 5.211 arnoldi_normal_ev 4 7.8 0.001 0.005 5.194 5.211 build_subspace 16 8.4 0.014 0.021 4.855 4.862 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.540 4.761 calculate_norms 2376 9.8 4.194 4.569 4.194 4.569 mp_allgather_i34 111 8.7 2.153 4.357 2.153 4.357 dbcsr_matrix_vector_mult 304 9.0 0.006 0.017 3.563 3.847 dbcsr_matrix_vector_mult_local 304 10.0 3.156 3.651 3.158 3.653 dbcsr_sort_data 658 11.4 3.136 3.454 3.136 3.454 dbcsr_special_finalize 555 9.7 0.006 0.006 2.881 3.246 ls_scf_post 1 4.0 0.000 0.000 3.238 3.243 dbcsr_merge_single_wm 555 10.7 0.540 0.667 2.873 3.238 ls_scf_store_result 1 5.0 0.000 0.000 2.965 3.041 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.896 2.950 dbcsr_data_release 10477 10.7 1.576 2.396 1.576 2.396 dbcsr_finalize 304 7.8 0.049 0.061 1.804 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.385000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2708.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 4.623122E+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 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.054 98.769 98.770 qs_energies 1 2.0 0.000 0.000 97.997 98.002 ls_scf 1 3.0 0.000 0.000 96.095 96.099 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.927 78.127 ls_scf_main 1 4.0 0.000 0.000 61.824 61.825 multiply_cannon 111 7.7 0.109 0.179 55.347 60.411 density_matrix_trs4 2 5.0 0.002 0.003 54.830 54.914 multiply_cannon_loop 111 8.7 0.069 0.077 50.768 52.175 mp_waitall_1 5436 11.0 26.436 32.548 26.436 32.548 ls_scf_init_scf 1 4.0 0.000 0.000 30.674 30.679 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.502 29.538 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.328 27.339 multiply_cannon_multrec 444 9.7 14.075 16.410 21.070 23.284 make_m2s 222 7.7 0.004 0.005 17.719 20.288 make_images 222 8.7 3.722 4.425 17.657 20.228 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.090 16.243 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.202 15.287 make_images_data 222 9.7 0.003 0.004 9.944 12.442 hybrid_alltoall_any 227 10.6 0.789 3.773 9.754 12.265 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.345 6.697 7.805 multiply_cannon_sync_h2d 444 9.7 6.531 7.783 6.531 7.783 dbcsr_mm_accdrv_process_sort 3003 11.4 6.382 7.461 6.382 7.461 mp_allgather_i34 111 8.7 2.807 6.994 2.807 6.994 arnoldi_extremal 4 6.8 0.000 0.000 5.758 5.777 arnoldi_normal_ev 4 7.8 0.007 0.019 5.758 5.776 build_subspace 16 8.4 0.015 0.020 5.346 5.356 mp_sum_l 807 5.4 2.897 4.975 2.897 4.975 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.639 4.834 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.117 4.287 dbcsr_matrix_vector_mult_local 304 10.0 3.634 4.084 3.636 4.086 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.670 3.998 mp_irecv_dv 1241 11.2 1.651 3.967 1.651 3.967 calculate_norms 792 9.8 3.568 3.743 3.568 3.743 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.002 3.721 ls_scf_post 1 4.0 0.000 0.000 3.597 3.601 make_images_sizes 222 9.7 0.000 0.000 1.122 3.553 mp_alltoall_i44 222 10.7 1.122 3.552 1.122 3.552 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.370 3.463 ls_scf_store_result 1 5.0 0.000 0.000 3.378 3.422 dbcsr_finalize 304 7.8 0.062 0.077 2.204 2.269 dbcsr_merge_all 275 8.9 0.473 0.527 2.052 2.097 dbcsr_data_release 10123 10.8 1.336 2.014 1.336 2.014 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.770000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3650.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e390d0e8443cbafd3d0c65e9488279ca0b9bafcf_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 8.781541E+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 3043 21950. 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 0.112 0.127 107.417 107.418 qs_energies 1 2.0 0.000 0.000 105.979 105.994 ls_scf 1 3.0 0.000 0.000 103.094 103.109 dbcsr_multiply_generic 111 6.7 0.024 0.026 77.309 77.438 ls_scf_main 1 4.0 0.000 0.000 65.495 65.497 density_matrix_trs4 2 5.0 0.002 0.003 56.662 56.725 multiply_cannon 111 7.7 0.099 0.200 49.962 51.614 multiply_cannon_loop 111 8.7 0.067 0.071 46.804 47.434 ls_scf_init_scf 1 4.0 0.000 0.000 33.940 33.941 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.601 32.621 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.798 29.806 mp_waitall_1 4527 11.1 22.451 25.405 22.451 25.405 make_m2s 222 7.7 0.005 0.005 23.715 24.378 make_images 222 8.7 4.588 4.971 23.609 24.270 multiply_cannon_multrec 444 9.7 17.886 18.549 22.466 22.944 hybrid_alltoall_any 227 10.6 1.658 3.625 12.903 15.231 make_images_data 222 9.7 0.003 0.003 12.981 15.044 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.871 11.509 multiply_cannon_sync_h2d 444 9.7 8.845 8.905 8.845 8.905 arnoldi_extremal 4 6.8 0.000 0.000 7.326 7.341 arnoldi_normal_ev 4 7.8 0.003 0.009 7.326 7.341 build_subspace 16 8.4 0.026 0.036 6.770 6.780 dbcsr_matrix_vector_mult 304 9.0 0.009 0.026 5.355 5.504 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.995 5.239 dbcsr_matrix_vector_mult_local 304 10.0 4.905 5.204 4.908 5.206 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.798 4.894 dbcsr_mm_accdrv_process 1814 10.4 0.208 0.325 4.410 4.547 dbcsr_mm_accdrv_process_sort 1814 11.4 4.111 4.236 4.111 4.236 ls_scf_post 1 4.0 0.000 0.000 3.659 3.674 ls_scf_store_result 1 5.0 0.000 0.000 3.407 3.416 make_images_sizes 222 9.7 0.000 0.000 1.408 3.354 mp_alltoall_i44 222 10.7 1.408 3.354 1.408 3.354 calculate_norms 792 9.8 3.243 3.275 3.243 3.275 dbcsr_finalize 304 7.8 0.082 0.090 3.080 3.125 dbcsr_merge_all 275 8.9 0.892 0.919 2.863 2.904 dbcsr_complete_redistribute 5 7.6 1.430 1.475 2.759 2.888 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.854 2.855 dbcsr_data_release 12724 10.6 2.330 2.854 2.330 2.854 matrix_ls_to_qs 2 6.0 0.000 0.000 2.401 2.534 dbcsr_sort_data 325 11.1 2.442 2.496 2.442 2.496 mp_allgather_i34 111 8.7 0.802 2.424 0.802 2.424 dbcsr_new_transposed 4 7.5 0.242 0.250 2.287 2.296 dbcsr_frobenius_norm 74 6.6 2.056 2.139 2.198 2.235 dbcsr_add_d 103 6.2 0.000 0.000 2.159 2.226 dbcsr_add_anytype 103 7.2 0.860 0.892 2.159 2.225 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.201 2.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.418000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6868.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e390d0e8443cbafd3d0c65e9488279ca0b9bafcf Summary: empty Status: OK