=== 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: 0ea91c6b73893ebcd66acc6836a089d1c601130e ################# 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 6.1.0, 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 (12.01.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/01 job id: 44334442 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/02 job id: 44334443 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/03 job id: 44334444 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/04 job id: 44334446 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/05 job id: 44334447 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/06 job id: 44334448 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/07 job id: 44334449 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/08 job id: 44334450 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/09 job id: 44334451 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/10 job id: 44334452 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/11 job id: 44334453 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/12 job id: 44334454 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/13 job id: 44334455 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/14 job id: 44334456 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/15 job id: 44334457 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/16 job id: 44334458 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/17 job id: 44334459 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/18 job id: 44334460 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/19 job id: 44334461 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/20 job id: 44334462 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/21 job id: 44334463 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/22 job id: 44334467 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/23 job id: 44334468 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/24 job id: 44334469 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/25 job id: 44334470 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/26 job id: 44334471 --- 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 0.021 0.036 134.145 134.146 farming_run 1 2.0 133.685 133.686 134.113 134.116 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.475863E+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 0.011 0.029 115.899 115.899 qs_energies 1 2.0 0.000 0.000 115.669 115.671 mp2_main 1 3.0 0.000 0.000 113.747 113.749 mp2_gpw_main 1 4.0 0.019 0.026 112.917 112.919 mp2_ri_gpw_compute_in 1 5.0 0.172 0.177 93.854 94.337 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.441 55.923 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.763 47.171 get_2c_integrals 1 6.0 0.001 0.008 37.545 38.240 integrate_v_rspace 273 8.0 0.434 0.449 25.068 30.188 pw_transfer 6555 10.6 0.381 0.402 27.418 28.316 fft_wrap_pw1pw2 5465 11.4 0.046 0.049 26.055 26.825 grid_integrate_task_list 273 9.0 20.889 26.490 20.889 26.490 fft_wrap_pw1pw2_100 2178 12.4 1.202 1.434 23.574 24.348 compute_2c_integrals 1 7.0 0.019 0.020 19.807 19.807 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.912 19.506 mp2_eri_2c_integrate_gpw 1 9.0 2.375 2.425 18.909 19.502 rpa_ri_compute_en 1 5.0 0.009 0.012 18.955 19.129 cp_fm_cholesky_decompose 12 8.2 17.763 18.469 17.763 18.469 cholesky_decomp 1 7.0 0.000 0.000 16.584 17.284 fft3d_s 5443 13.4 16.128 16.665 16.151 16.687 ao_to_mo_and_store_B_mult_1 272 7.0 10.844 15.549 10.844 15.549 calculate_wavefunction 272 8.0 5.489 5.631 12.614 13.265 rpa_num_int 1 6.0 0.001 0.013 10.649 10.649 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.578 10.593 calc_mat_Q 8 8.0 0.000 0.000 9.355 9.447 contract_S_to_Q 8 9.0 0.000 0.000 8.775 8.866 calc_potential_gpw 544 9.5 0.005 0.005 8.276 8.696 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.244 8.626 potential_pw2rs 545 10.0 0.107 0.110 7.694 8.498 parallel_gemm_fm 14 9.1 0.000 0.000 8.349 8.457 parallel_gemm_fm_cosma 14 10.1 8.349 8.457 8.349 8.457 collocate_single_gaussian 272 10.0 0.039 0.041 7.473 7.790 create_integ_mat 1 6.0 0.022 0.027 7.718 7.718 array2fm 1 7.0 0.000 0.000 6.647 7.131 pw_scatter_s 2720 13.7 4.424 4.573 4.424 4.573 pw_gather_s 2722 13.2 3.886 4.220 3.886 4.220 array2fm_buffer_send 1 8.0 2.933 3.135 2.933 3.135 pw_poisson_solve 545 10.5 1.121 1.164 2.186 2.365 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.919330, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2747.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 0.029 0.040 396.924 396.925 farming_run 1 2.0 396.020 396.024 396.881 396.888 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827128576 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 249788821 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 1.229562E+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 2371555. 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 0.020 0.051 209.892 209.893 qs_energies 1 2.0 0.000 0.000 209.659 209.665 scf_env_do_scf 1 3.0 0.000 0.000 106.347 106.347 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.437 105.445 rebuild_ks_matrix 4 6.0 0.000 0.000 105.436 105.444 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.064 105.436 105.444 hfx_ks_matrix 4 8.0 0.001 0.001 105.052 105.056 integrate_four_center 4 9.0 0.144 0.453 105.052 105.055 mp2_main 1 3.0 0.000 0.000 102.995 103.001 mp2_gpw_main 1 4.0 0.034 0.061 102.098 102.107 integrate_four_center_main 4 10.0 0.072 0.420 96.744 99.666 integrate_four_center_bin 265 11.0 96.672 99.404 96.672 99.404 init_scf_loop 1 4.0 0.000 0.000 92.216 92.216 mp2_ri_gpw_compute_in 1 5.0 0.065 0.079 74.826 75.866 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.454 55.493 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.163 42.140 47.105 integrate_v_rspace 95 8.0 0.398 0.573 28.505 33.322 pw_transfer 2240 10.6 0.147 0.166 29.885 30.312 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.911 29.362 grid_integrate_task_list 95 9.0 23.800 28.825 23.800 28.825 mp2_ri_gpw_compute_en 1 5.0 0.062 0.121 27.091 28.810 ao_to_mo_and_store_B_mult_1 91 7.0 10.633 27.266 10.633 27.266 fft_wrap_pw1pw2_100 730 12.4 1.264 1.477 26.620 27.025 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.903 25.322 25.332 get_2c_integrals 1 6.0 0.002 0.013 20.247 20.308 compute_2c_integrals 1 7.0 0.003 0.004 19.215 19.225 compute_2c_integrals_loop_lm 1 8.0 0.003 0.015 18.804 19.088 mp2_eri_2c_integrate_gpw 1 9.0 1.743 1.940 18.801 19.088 fft3d_s 1823 13.4 18.391 18.821 18.404 18.834 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.130 14.130 calculate_wavefunction 91 8.0 2.031 2.070 9.749 9.995 potential_pw2rs 186 10.0 0.033 0.035 8.583 9.183 mp2_ri_gpw_compute_en_expansio 172 7.0 0.554 0.600 8.760 9.115 mp2_ri_gpw_compute_en_comm 22 7.0 0.491 0.506 8.333 8.585 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.209 8.576 local_gemm 172 8.0 8.206 8.568 8.206 8.568 calc_potential_gpw 182 9.5 0.002 0.002 7.928 8.211 collocate_single_gaussian 91 10.0 0.017 0.026 7.846 8.077 mp_sendrecv_dm3 2068 8.0 6.389 6.641 6.389 6.641 mp2_ri_gpw_compute_en_ener 172 7.0 6.340 6.420 6.340 6.420 mp_sync 38 10.4 3.005 5.817 3.005 5.817 pw_gather_s 912 13.2 4.900 5.365 4.900 5.365 pw_scatter_s 910 13.7 3.957 4.297 3.957 4.297 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.084944, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1517.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 452.825088E+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 586653. 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 0.046 0.084 50.186 50.187 qs_mol_dyn_low 1 2.0 0.006 0.020 49.725 49.734 qs_forces 11 3.9 0.004 0.024 49.644 49.645 qs_energies 11 4.9 0.002 0.007 48.146 48.163 scf_env_do_scf 11 5.9 0.000 0.001 42.218 42.219 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 40.087 40.087 dbcsr_multiply_generic 2286 12.5 0.091 0.098 31.373 31.744 qs_scf_new_mos 108 7.5 0.000 0.001 29.902 30.196 qs_scf_loop_do_ot 108 8.5 0.000 0.001 29.901 30.195 ot_scf_mini 108 9.5 0.002 0.003 28.256 28.434 multiply_cannon 2286 13.5 0.188 0.201 24.926 26.406 multiply_cannon_loop 2286 14.5 1.509 1.599 24.229 25.706 velocity_verlet 10 3.0 0.001 0.002 24.570 24.574 ot_mini 108 10.5 0.001 0.001 17.545 17.801 qs_ot_get_derivative 108 11.5 0.001 0.002 14.671 14.853 mp_waitall_1 245248 16.5 7.490 13.168 7.490 13.168 multiply_cannon_metrocomm3 54864 15.5 0.068 0.075 5.377 11.822 multiply_cannon_multrec 54864 15.5 4.282 6.696 7.508 10.929 rebuild_ks_matrix 119 8.3 0.000 0.000 8.015 8.152 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 8.014 8.152 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.078 7.204 multiply_cannon_sync_h2d 54864 15.5 5.963 6.726 5.963 6.726 qs_ot_get_p 119 10.4 0.001 0.001 6.247 6.494 mp_sum_l 7207 12.9 4.551 6.010 4.551 6.010 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.860 5.284 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.897 5.004 init_scf_run 11 5.9 0.000 0.001 4.610 4.610 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.610 4.610 sum_up_and_integrate 119 10.3 0.013 0.015 4.539 4.546 integrate_v_rspace 119 11.3 0.002 0.002 4.527 4.534 dbcsr_mm_accdrv_process 76910 16.1 1.158 1.822 3.147 4.413 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.211 4.325 calculate_rho_elec 119 8.7 0.011 0.017 4.210 4.325 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.616 3.651 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.859 3.053 apply_single 119 13.6 0.000 0.000 2.859 3.053 calculate_dm_sparse 119 9.5 0.000 0.000 2.881 3.012 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.841 2.842 rs_pw_transfer 974 11.9 0.011 0.012 2.759 2.840 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.644 2.645 ot_diis_step 108 11.5 0.006 0.006 2.644 2.644 cp_fm_redistribute_end 50 14.0 2.408 2.624 2.413 2.625 cp_fm_diag_elpa_base 50 14.0 0.210 2.532 0.211 2.542 jit_kernel_multiply 13 15.8 1.929 2.509 1.929 2.509 calculate_first_density_matrix 1 7.0 0.004 0.011 2.474 2.478 density_rs2pw 119 9.7 0.004 0.004 2.235 2.334 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.279 2.333 multiply_cannon_metrocomm1 54864 15.5 0.052 0.057 1.446 2.322 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.187 2.189 acc_transpose_blocks 54864 15.5 0.231 0.251 1.721 2.152 grid_integrate_task_list 119 12.3 2.034 2.128 2.034 2.128 init_scf_loop 11 6.9 0.000 0.003 2.109 2.109 wfi_extrapolate 11 7.9 0.001 0.001 2.078 2.078 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.927 1.987 mp_sum_d 4125 12.0 1.310 1.964 1.310 1.964 pw_transfer 1439 11.6 0.054 0.060 1.818 1.891 potential_pw2rs 119 12.3 0.004 0.004 1.876 1.887 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.740 1.817 make_m2s 4572 13.5 0.053 0.055 1.610 1.660 fft3d_ps 1201 14.6 0.371 0.476 1.511 1.581 make_images 4572 14.5 0.132 0.138 1.528 1.576 mp_waitany 12084 13.8 1.284 1.457 1.284 1.457 mp_alltoall_d11v 2130 13.8 1.267 1.449 1.267 1.449 fft_wrap_pw1pw2_140 487 13.2 0.082 0.096 1.348 1.427 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.400 1.420 grid_collocate_task_list 119 9.7 1.295 1.362 1.295 1.362 dbcsr_dot_sd 1205 11.9 0.051 0.061 0.680 1.062 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.985 1.005 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=50.187000, 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.915520E+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 1030452. 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 0.042 0.111 39.351 39.352 qs_mol_dyn_low 1 2.0 0.003 0.004 38.948 38.955 qs_forces 11 3.9 0.004 0.006 38.677 38.679 qs_energies 11 4.9 0.003 0.007 36.984 36.988 scf_env_do_scf 11 5.9 0.001 0.001 31.597 31.598 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.134 29.134 dbcsr_multiply_generic 2286 12.5 0.099 0.101 21.196 21.535 qs_scf_new_mos 108 7.5 0.001 0.001 19.887 20.139 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.887 20.139 ot_scf_mini 108 9.5 0.003 0.003 18.995 19.171 velocity_verlet 10 3.0 0.001 0.002 18.492 18.498 multiply_cannon 2286 13.5 0.211 0.219 16.251 17.908 multiply_cannon_loop 2286 14.5 0.906 0.977 15.158 16.558 ot_mini 108 10.5 0.001 0.001 11.734 11.972 mp_waitall_1 200699 16.5 5.628 10.777 5.628 10.777 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.141 9.548 qs_ot_get_derivative 108 11.5 0.001 0.001 9.268 9.448 multiply_cannon_multrec 27432 15.5 1.969 4.499 5.845 8.586 rebuild_ks_matrix 119 8.3 0.000 0.000 7.232 7.369 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.232 7.368 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.387 6.511 dbcsr_mm_accdrv_process 47894 16.0 2.900 4.862 3.806 5.652 qs_ot_get_p 119 10.4 0.001 0.001 4.378 4.611 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.571 4.420 sum_up_and_integrate 119 10.3 0.024 0.026 4.209 4.215 integrate_v_rspace 119 11.3 0.002 0.002 4.185 4.192 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.053 4.112 apply_single 119 13.6 0.000 0.000 3.053 4.111 mp_sum_l 7207 12.9 2.125 4.017 2.125 4.017 init_scf_run 11 5.9 0.000 0.001 4.015 4.016 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.015 4.016 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.835 3.871 calculate_rho_elec 119 8.7 0.021 0.024 3.834 3.871 rs_pw_transfer 974 11.9 0.010 0.011 2.709 3.187 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.950 2.968 multiply_cannon_sync_h2d 27432 15.5 2.201 2.840 2.201 2.840 make_m2s 4572 13.5 0.052 0.054 2.454 2.674 density_rs2pw 119 9.7 0.004 0.004 2.159 2.632 make_images 4572 14.5 0.199 0.235 2.366 2.584 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.517 2.518 calculate_first_density_matrix 1 7.0 0.002 0.011 2.497 2.500 init_scf_loop 11 6.9 0.001 0.005 2.443 2.444 ot_diis_step 108 11.5 0.010 0.011 2.414 2.415 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.119 2.211 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.181 2.182 cp_fm_redistribute_end 50 14.0 1.806 2.157 1.810 2.158 calculate_dm_sparse 119 9.5 0.000 0.000 2.041 2.118 cp_fm_diag_elpa_base 50 14.0 0.334 2.043 0.347 2.106 pw_transfer 1439 11.6 0.066 0.072 2.010 2.047 grid_integrate_task_list 119 12.3 1.834 1.962 1.834 1.962 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.917 1.957 potential_pw2rs 119 12.3 0.006 0.006 1.937 1.948 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.920 1.922 jit_kernel_multiply 10 16.0 0.854 1.898 0.854 1.898 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.652 1.693 fft3d_ps 1201 14.6 0.513 0.564 1.617 1.657 prepare_preconditioner 11 7.9 0.000 0.000 1.537 1.564 make_preconditioner 11 8.9 0.000 0.002 1.537 1.564 make_images_data 4572 15.5 0.045 0.051 1.133 1.561 fft_wrap_pw1pw2_140 487 13.2 0.079 0.085 1.502 1.540 acc_transpose_blocks 27432 15.5 0.108 0.113 1.186 1.495 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.437 1.493 wfi_extrapolate 11 7.9 0.001 0.001 1.463 1.463 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.987 1.440 grid_collocate_task_list 119 9.7 1.229 1.353 1.229 1.353 mp_alltoall_d11v 2130 13.8 1.172 1.285 1.172 1.285 mp_allgather_i34 2286 14.5 0.533 1.272 0.533 1.272 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.254 1.261 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.161 1.205 mp_waitany 5720 13.7 0.641 1.156 0.641 1.156 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.147 0.666 1.143 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.104 1.106 mp_sum_d 4125 12.0 0.597 1.033 0.597 1.033 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.905 0.919 acc_transpose_blocks_kernels 27432 16.5 0.181 0.272 0.655 0.867 mp_alltoall_z22v 1201 16.6 0.709 0.813 0.709 0.813 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.352000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.622080E+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 1607815. 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 0.012 0.028 32.800 32.800 qs_mol_dyn_low 1 2.0 0.003 0.003 32.556 32.563 qs_forces 11 3.9 0.002 0.002 32.145 32.145 qs_energies 11 4.9 0.002 0.012 30.499 30.501 scf_env_do_scf 11 5.9 0.001 0.001 25.646 25.646 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.040 23.043 dbcsr_multiply_generic 2286 12.5 0.091 0.095 16.348 16.437 velocity_verlet 10 3.0 0.001 0.002 15.706 15.719 qs_scf_new_mos 108 7.5 0.001 0.001 14.767 14.794 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.767 14.793 ot_scf_mini 108 9.5 0.002 0.003 14.051 14.069 multiply_cannon 2286 13.5 0.196 0.202 13.116 13.927 multiply_cannon_loop 2286 14.5 0.639 0.666 12.330 13.147 ot_mini 108 10.5 0.001 0.001 8.673 8.688 qs_ot_get_derivative 108 11.5 0.001 0.001 7.177 7.194 multiply_cannon_multrec 18288 15.5 1.927 2.918 6.837 7.143 rebuild_ks_matrix 119 8.3 0.000 0.001 6.488 6.505 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.487 6.504 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.675 5.690 dbcsr_mm_accdrv_process 38222 16.0 4.112 5.375 4.826 5.655 sum_up_and_integrate 119 10.3 0.031 0.032 4.048 4.059 integrate_v_rspace 119 11.3 0.002 0.003 4.017 4.030 init_scf_run 11 5.9 0.000 0.001 3.630 3.630 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.630 3.630 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.508 3.515 calculate_rho_elec 119 8.7 0.030 0.031 3.508 3.515 mp_waitall_1 158411 16.6 2.588 3.390 2.588 3.390 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.699 3.334 qs_ot_get_p 119 10.4 0.001 0.001 3.218 3.253 init_scf_loop 11 6.9 0.000 0.001 2.588 2.594 rs_pw_transfer 974 11.9 0.009 0.010 2.315 2.565 calculate_first_density_matrix 1 7.0 0.000 0.001 2.410 2.410 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.050 2.356 apply_single 119 13.6 0.000 0.000 2.050 2.356 density_rs2pw 119 9.7 0.004 0.004 2.032 2.278 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.151 2.157 multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.399 2.062 pw_transfer 1439 11.6 0.066 0.073 2.018 2.033 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.923 1.942 grid_integrate_task_list 119 12.3 1.808 1.909 1.808 1.909 calculate_dm_sparse 119 9.5 0.000 0.000 1.885 1.895 make_m2s 4572 13.5 0.044 0.045 1.745 1.893 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.892 1.892 potential_pw2rs 119 12.3 0.007 0.008 1.817 1.830 make_images 4572 14.5 0.189 0.201 1.660 1.806 prepare_preconditioner 11 7.9 0.000 0.000 1.776 1.778 make_preconditioner 11 8.9 0.000 0.001 1.776 1.778 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.627 1.712 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.670 1.671 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.665 1.666 cp_fm_redistribute_end 50 14.0 1.242 1.646 1.243 1.646 fft3d_ps 1201 14.6 0.523 0.544 1.603 1.623 multiply_cannon_sync_h2d 18288 15.5 1.408 1.617 1.408 1.617 cp_fm_diag_elpa_base 50 14.0 0.387 1.566 0.401 1.610 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.550 1.569 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.542 1.549 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.533 1.539 ot_diis_step 108 11.5 0.011 0.011 1.475 1.475 mp_sum_l 7207 12.9 1.107 1.436 1.107 1.436 grid_collocate_task_list 119 9.7 1.214 1.359 1.214 1.359 jit_kernel_multiply 7 16.3 0.663 1.345 0.663 1.345 acc_transpose_blocks 18288 15.5 0.075 0.077 1.248 1.282 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.262 1.267 wfi_extrapolate 11 7.9 0.001 0.001 1.173 1.173 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.950 0.950 make_images_data 4572 15.5 0.044 0.048 0.782 0.935 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.871 0.892 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.884 0.887 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.667 0.861 acc_transpose_blocks_kernels 18288 16.5 0.209 0.221 0.808 0.831 mp_waitany 9880 13.7 0.527 0.794 0.527 0.794 mp_alltoall_z22v 1201 16.6 0.685 0.792 0.685 0.792 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.123 0.509 0.765 cp_fm_cholesky_invert 11 10.9 0.738 0.742 0.738 0.742 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.661 0.733 mp_alltoall_d11v 2130 13.8 0.642 0.730 0.642 0.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.800000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 559.366144E+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 0.046 0.097 35.286 35.286 qs_mol_dyn_low 1 2.0 0.003 0.004 34.931 34.938 qs_forces 11 3.9 0.003 0.013 34.868 34.870 qs_energies 11 4.9 0.006 0.017 33.121 33.127 scf_env_do_scf 11 5.9 0.003 0.023 27.803 27.804 scf_env_do_scf_inner_loop 108 6.5 0.002 0.010 24.369 24.370 dbcsr_multiply_generic 2286 12.5 0.105 0.153 17.857 17.984 velocity_verlet 10 3.0 0.001 0.002 17.751 17.753 qs_scf_new_mos 108 7.5 0.001 0.001 15.831 15.883 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.830 15.883 ot_scf_mini 108 9.5 0.002 0.003 14.897 14.946 multiply_cannon 2286 13.5 0.227 0.262 14.255 14.676 multiply_cannon_loop 2286 14.5 0.942 0.973 13.335 13.766 ot_mini 108 10.5 0.001 0.001 9.060 9.124 multiply_cannon_multrec 27432 15.5 2.336 2.994 8.564 8.911 dbcsr_mm_accdrv_process 47916 15.9 5.247 7.095 6.134 7.322 qs_ot_get_derivative 108 11.5 0.001 0.001 7.259 7.311 rebuild_ks_matrix 119 8.3 0.000 0.000 6.623 6.675 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.623 6.675 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.883 5.928 init_scf_run 11 5.9 0.000 0.001 3.860 3.860 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.860 3.860 sum_up_and_integrate 119 10.3 0.036 0.039 3.842 3.848 integrate_v_rspace 119 11.3 0.002 0.003 3.806 3.813 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.598 3.624 calculate_rho_elec 119 8.7 0.040 0.046 3.598 3.623 init_scf_loop 11 6.9 0.001 0.003 3.393 3.393 qs_ot_get_p 119 10.4 0.001 0.001 3.246 3.318 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.648 3.112 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.101 2.557 apply_single 119 13.6 0.000 0.000 2.101 2.557 prepare_preconditioner 11 7.9 0.000 0.000 2.533 2.541 make_preconditioner 11 8.9 0.001 0.004 2.533 2.541 calculate_first_density_matrix 1 7.0 0.001 0.005 2.482 2.483 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.144 2.472 make_m2s 4572 13.5 0.054 0.057 2.156 2.271 mp_waitall_1 137007 16.6 1.676 2.247 1.676 2.247 rs_pw_transfer 974 11.9 0.009 0.009 2.006 2.198 density_rs2pw 119 9.7 0.004 0.004 1.991 2.178 pw_transfer 1439 11.6 0.066 0.072 2.128 2.166 make_images 4572 14.5 0.270 0.331 2.049 2.164 calculate_dm_sparse 119 9.5 0.000 0.000 2.021 2.079 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.034 2.077 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.018 2.026 grid_integrate_task_list 119 12.3 1.814 1.926 1.814 1.926 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.872 1.898 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.884 1.885 jit_kernel_multiply 10 15.9 0.827 1.813 0.827 1.813 ot_diis_step 108 11.5 0.012 0.012 1.761 1.762 fft3d_ps 1201 14.6 0.559 0.611 1.707 1.743 fft_wrap_pw1pw2_140 487 13.2 0.088 0.095 1.677 1.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.001 0.004 1.694 1.713 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.708 1.709 potential_pw2rs 119 12.3 0.008 0.009 1.597 1.601 mp_sum_l 7207 12.9 1.041 1.562 1.041 1.562 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.479 1.480 acc_transpose_blocks 27432 15.5 0.112 0.115 1.445 1.466 cp_fm_redistribute_end 50 14.0 0.980 1.457 0.981 1.457 cp_fm_diag_elpa_base 50 14.0 0.455 1.397 0.474 1.435 grid_collocate_task_list 119 9.7 1.221 1.382 1.221 1.382 wfi_extrapolate 11 7.9 0.001 0.001 1.327 1.327 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.208 1.216 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.703 1.209 qs_energies_init_hamiltonians 11 5.9 0.008 0.013 1.145 1.156 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.091 1.111 cp_fm_upper_to_full 72 13.5 0.797 1.108 0.797 1.108 multiply_cannon_sync_h2d 27432 15.5 0.996 1.096 0.996 1.096 dbcsr_complete_redistribute 329 12.2 0.121 0.163 0.778 1.081 mp_alltoall_d11v 2130 13.8 0.752 0.943 0.752 0.943 make_images_data 4572 15.5 0.045 0.050 0.821 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.885 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.579 0.876 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.721 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.830 0.834 acc_transpose_blocks_kernels 27432 16.5 0.268 0.276 0.819 0.828 mp_alltoall_z22v 1201 16.6 0.732 0.773 0.732 0.773 mp_alltoall_i22 627 13.8 0.455 0.750 0.455 0.750 cp_fm_cholesky_invert 11 10.9 0.746 0.749 0.746 0.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.286000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.909091, yerr=2.906249 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 594.300928E+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 0.013 0.028 28.786 28.787 qs_mol_dyn_low 1 2.0 0.003 0.003 28.553 28.560 qs_forces 11 3.9 0.002 0.002 28.002 28.003 qs_energies 11 4.9 0.001 0.001 26.300 26.302 scf_env_do_scf 11 5.9 0.000 0.001 21.276 21.277 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 18.786 18.787 velocity_verlet 10 3.0 0.002 0.002 14.773 14.806 dbcsr_multiply_generic 2286 12.5 0.091 0.094 12.241 12.313 qs_scf_new_mos 108 7.5 0.001 0.001 10.763 10.791 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.762 10.790 multiply_cannon 2286 13.5 0.230 0.243 9.834 10.249 ot_scf_mini 108 9.5 0.002 0.002 10.093 10.121 multiply_cannon_loop 2286 14.5 0.332 0.341 8.945 9.129 multiply_cannon_multrec 9144 15.5 1.656 1.908 6.089 6.338 rebuild_ks_matrix 119 8.3 0.000 0.000 6.003 6.022 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.002 6.022 ot_mini 108 10.5 0.001 0.001 5.646 5.680 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.351 5.369 dbcsr_mm_accdrv_process 12550 15.8 3.223 4.092 4.333 4.401 qs_ot_get_derivative 108 11.5 0.001 0.001 4.362 4.391 sum_up_and_integrate 119 10.3 0.038 0.042 3.668 3.675 integrate_v_rspace 119 11.3 0.003 0.003 3.630 3.638 init_scf_run 11 5.9 0.000 0.001 3.602 3.602 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.602 3.602 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.560 3.566 calculate_rho_elec 119 8.7 0.060 0.061 3.559 3.565 qs_ot_get_p 119 10.4 0.001 0.001 2.703 2.741 init_scf_loop 11 6.9 0.000 0.000 2.471 2.472 calculate_first_density_matrix 1 7.0 0.001 0.001 2.469 2.469 pw_transfer 1439 11.6 0.067 0.070 2.154 2.164 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.060 2.072 density_rs2pw 119 9.7 0.004 0.004 1.880 2.015 grid_integrate_task_list 119 12.3 1.840 1.951 1.840 1.951 calculate_dm_sparse 119 9.5 0.000 0.000 1.823 1.841 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.817 1.820 mp_waitall_1 115863 16.7 1.288 1.816 1.288 1.816 make_m2s 4572 13.5 0.034 0.036 1.664 1.814 rs_pw_transfer 974 11.9 0.008 0.008 1.642 1.759 fft3d_ps 1201 14.6 0.562 0.573 1.719 1.733 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.716 1.727 make_images 4572 14.5 0.267 0.303 1.575 1.723 prepare_preconditioner 11 7.9 0.000 0.000 1.715 1.719 make_preconditioner 11 8.9 0.000 0.000 1.715 1.719 jit_kernel_multiply 8 15.9 1.072 1.685 1.072 1.685 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.668 1.670 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.607 1.632 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.626 1.627 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.576 1.593 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.516 1.524 potential_pw2rs 119 12.3 0.010 0.011 1.406 1.409 grid_collocate_task_list 119 9.7 1.272 1.389 1.272 1.389 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.346 1.347 cp_fm_redistribute_end 50 14.0 0.672 1.328 0.673 1.328 cp_fm_diag_elpa_base 50 14.0 0.611 1.261 0.654 1.316 ot_diis_step 108 11.5 0.012 0.013 1.272 1.272 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.249 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.215 1.216 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.150 1.168 apply_single 119 13.6 0.000 0.000 1.150 1.168 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.104 1.118 wfi_extrapolate 11 7.9 0.001 0.001 1.085 1.085 acc_transpose_blocks 9144 15.5 0.038 0.039 0.999 1.004 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.772 0.966 make_images_data 4572 15.5 0.039 0.042 0.767 0.939 mp_alltoall_d11v 2130 13.8 0.767 0.931 0.767 0.931 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.864 0.911 cp_fm_cholesky_invert 11 10.9 0.850 0.853 0.850 0.853 multiply_cannon_sync_h2d 9144 15.5 0.712 0.793 0.712 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.758 0.760 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.670 0.721 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.706 0.714 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.308 0.666 mp_alltoall_z22v 1201 16.6 0.604 0.655 0.604 0.655 jit_kernel_transpose 5 15.6 0.640 0.642 0.640 0.642 mp_allgather_i34 2286 14.5 0.220 0.608 0.220 0.608 yz_to_x 606 15.1 0.266 0.276 0.580 0.595 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.787000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=563.363636, yerr=4.073701 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 766.615552E+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 0.026 0.045 42.233 42.233 qs_mol_dyn_low 1 2.0 0.003 0.003 41.679 41.699 qs_forces 11 3.9 0.001 0.002 41.618 41.619 qs_energies 11 4.9 0.015 0.016 39.629 39.632 scf_env_do_scf 11 5.9 0.001 0.001 33.849 33.850 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.946 25.949 velocity_verlet 10 3.0 0.002 0.002 23.648 23.653 dbcsr_multiply_generic 2286 12.5 0.099 0.100 17.429 17.607 qs_scf_new_mos 108 7.5 0.001 0.001 15.922 16.020 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.921 16.020 ot_scf_mini 108 9.5 0.002 0.002 14.845 14.945 multiply_cannon 2286 13.5 0.303 0.316 13.529 14.481 multiply_cannon_loop 2286 14.5 0.345 0.353 12.262 13.205 ot_mini 108 10.5 0.001 0.001 8.801 8.916 multiply_cannon_multrec 9144 15.5 3.409 4.818 8.499 8.581 init_scf_loop 11 6.9 0.000 0.000 7.877 7.883 rebuild_ks_matrix 119 8.3 0.000 0.001 7.461 7.606 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.460 7.606 prepare_preconditioner 11 7.9 0.000 0.000 6.886 6.899 make_preconditioner 11 8.9 0.000 0.000 6.886 6.899 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.751 6.882 qs_ot_get_derivative 108 11.5 0.001 0.001 6.744 6.841 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.484 6.777 dbcsr_mm_accdrv_process 12550 15.8 3.805 5.558 4.967 6.322 cp_fm_upper_to_full 72 14.2 3.163 4.507 3.163 4.507 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.367 4.372 calculate_rho_elec 119 8.7 0.118 0.121 4.366 4.371 sum_up_and_integrate 119 10.3 0.066 0.067 4.112 4.118 integrate_v_rspace 119 11.3 0.003 0.003 4.046 4.052 init_scf_run 11 5.9 0.000 0.001 3.698 3.698 scf_env_initial_rho_setup 11 6.9 0.002 0.003 3.698 3.698 qs_ot_get_p 119 10.4 0.001 0.001 3.295 3.433 mp_waitall_1 94719 16.7 2.393 3.427 2.393 3.427 pw_transfer 1439 11.6 0.069 0.070 2.902 2.910 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.424 2.887 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.802 2.810 dbcsr_complete_redistribute 329 12.2 0.286 0.290 1.958 2.767 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.249 2.482 apply_single 119 13.6 0.000 0.000 2.249 2.482 make_m2s 4572 13.5 0.038 0.038 2.269 2.449 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.635 2.438 fft3d_ps 1201 14.6 0.596 0.603 2.426 2.435 fft_wrap_pw1pw2_140 487 13.2 0.095 0.097 2.346 2.357 make_images 4572 14.5 0.350 0.382 2.148 2.328 density_rs2pw 119 9.7 0.004 0.004 2.284 2.304 mp_alltoall_i22 627 13.8 1.439 2.269 1.439 2.269 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.316 2.237 calculate_first_density_matrix 1 7.0 0.000 0.001 2.204 2.207 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.397 2.193 calculate_dm_sparse 119 9.5 0.000 0.000 2.145 2.165 grid_integrate_task_list 119 12.3 2.057 2.072 2.057 2.072 ot_diis_step 108 11.5 0.014 0.014 2.028 2.029 qs_ot_p2m_diag 50 11.0 0.042 0.043 2.010 2.011 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.948 1.948 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.800 1.801 mp_sum_l 7207 12.9 1.099 1.776 1.099 1.776 jit_kernel_multiply 10 15.6 1.135 1.755 1.135 1.755 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.738 1.739 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.683 1.734 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.625 1.649 rs_pw_transfer 974 11.9 0.009 0.010 1.524 1.553 cp_fm_cholesky_invert 11 10.9 1.543 1.547 1.543 1.547 potential_pw2rs 119 12.3 0.014 0.015 1.511 1.514 grid_collocate_task_list 119 9.7 1.490 1.498 1.490 1.498 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.434 1.434 cp_fm_diag_elpa_base 50 14.0 1.291 1.340 1.432 1.432 wfi_extrapolate 11 7.9 0.001 0.001 1.422 1.422 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.112 1.367 make_images_data 4572 15.5 0.043 0.046 1.077 1.299 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.217 1.225 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.139 1.159 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.138 1.156 mp_alltoall_d11v 2130 13.8 1.083 1.107 1.083 1.107 multiply_cannon_sync_h2d 9144 15.5 1.043 1.045 1.043 1.045 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.984 1.023 yz_to_x 606 15.1 0.460 0.472 0.980 0.994 qs_create_task_list 11 7.9 0.029 0.033 0.971 0.984 generate_qs_task_list 11 8.9 0.371 0.390 0.943 0.952 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.923 0.937 mp_alltoall_z22v 1201 16.6 0.878 0.923 0.878 0.923 acc_transpose_blocks 9144 15.5 0.037 0.038 0.909 0.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.233000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=712.272727, yerr=16.917398 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 503.132160E+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 1379060. 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 0.012 0.028 83.243 83.244 qs_mol_dyn_low 1 2.0 0.003 0.004 82.998 83.008 qs_forces 11 3.9 0.002 0.002 82.927 82.928 qs_energies 11 4.9 0.001 0.002 80.052 80.067 scf_env_do_scf 11 5.9 0.000 0.001 71.281 71.283 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.560 65.560 dbcsr_multiply_generic 2055 12.4 0.104 0.110 51.800 52.059 qs_scf_new_mos 99 7.5 0.000 0.001 47.945 48.078 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.944 48.077 ot_scf_mini 99 9.5 0.002 0.002 45.593 45.689 multiply_cannon 2055 13.4 0.181 0.187 42.343 43.286 velocity_verlet 10 3.0 0.006 0.011 42.412 42.413 multiply_cannon_loop 2055 14.4 1.563 1.596 41.353 42.321 ot_mini 99 10.5 0.001 0.001 27.265 27.378 qs_ot_get_derivative 99 11.5 0.001 0.002 20.476 20.579 multiply_cannon_multrec 49320 15.4 12.135 12.857 17.140 17.790 rebuild_ks_matrix 110 8.3 0.000 0.001 14.758 14.898 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.024 14.758 14.897 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.947 13.076 mp_waitall_1 220248 16.4 11.367 12.558 11.367 12.558 multiply_cannon_sync_h2d 49320 15.4 9.948 10.478 9.948 10.478 qs_ot_get_p 110 10.4 0.001 0.001 9.768 9.911 multiply_cannon_metrocomm3 49320 15.4 0.080 0.084 6.828 8.282 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.190 7.671 apply_single 110 13.6 0.000 0.001 7.190 7.671 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.914 7.462 sum_up_and_integrate 110 10.3 0.037 0.043 7.208 7.224 integrate_v_rspace 110 11.3 0.003 0.003 7.171 7.195 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.745 6.870 calculate_rho_elec 110 8.6 0.021 0.026 6.744 6.869 init_scf_run 11 5.9 0.000 0.001 6.753 6.753 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.753 6.753 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.612 6.674 ot_diis_step 99 11.5 0.006 0.006 6.536 6.536 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.420 6.447 mp_sum_l 6514 12.8 5.098 5.913 5.098 5.913 init_scf_loop 11 6.9 0.000 0.000 5.694 5.694 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.367 5.368 dbcsr_mm_accdrv_process 87628 16.1 2.065 2.171 4.884 5.159 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.898 4.899 cp_fm_redistribute_end 48 14.0 4.275 4.873 4.279 4.874 cp_fm_diag_elpa_base 48 14.0 0.589 4.731 0.593 4.760 rs_pw_transfer 902 11.9 0.012 0.013 3.791 4.321 density_rs2pw 110 9.6 0.004 0.005 3.553 4.100 wfi_extrapolate 11 7.9 0.001 0.001 4.058 4.058 make_m2s 4110 13.4 0.060 0.066 3.904 4.020 make_images 4110 14.4 0.177 0.191 3.809 3.929 calculate_dm_sparse 110 9.5 0.000 0.001 3.709 3.857 multiply_cannon_metrocomm1 49320 15.4 0.060 0.063 2.632 3.827 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.537 3.540 prepare_preconditioner 11 7.9 0.000 0.000 3.458 3.482 make_preconditioner 11 8.9 0.000 0.000 3.458 3.482 grid_integrate_task_list 110 12.3 3.254 3.426 3.254 3.426 pw_transfer 1331 11.6 0.056 0.065 3.354 3.421 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.329 3.390 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.265 3.334 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.219 3.261 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.210 3.258 fft3d_ps 1111 14.6 0.782 0.886 2.794 2.845 fft_wrap_pw1pw2_140 451 13.1 0.170 0.191 2.753 2.832 potential_pw2rs 110 12.3 0.006 0.007 2.719 2.742 calculate_first_density_matrix 1 7.0 0.000 0.001 2.605 2.612 jit_kernel_multiply 13 15.9 2.535 2.549 2.535 2.549 mp_waitany 14300 13.8 1.854 2.514 1.854 2.514 mp_alltoall_d11v 2046 13.8 2.104 2.485 2.104 2.485 grid_collocate_task_list 110 9.6 2.083 2.305 2.083 2.305 acc_transpose_blocks 49320 15.4 0.225 0.233 2.170 2.228 mp_sum_d 3879 11.9 1.465 1.983 1.465 1.983 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.953 1.970 make_images_data 4110 15.4 0.042 0.045 1.789 1.945 cp_fm_cholesky_invert 11 10.9 1.867 1.871 1.867 1.871 hybrid_alltoall_any 4261 16.3 0.081 0.477 1.561 1.855 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.244000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.545455, yerr=2.061052 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 589.471744E+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 2274706. 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 0.018 0.027 69.618 69.618 qs_mol_dyn_low 1 2.0 0.003 0.004 69.353 69.365 qs_forces 11 3.9 0.002 0.002 69.244 69.244 qs_energies 11 4.9 0.001 0.002 65.885 65.888 scf_env_do_scf 11 5.9 0.000 0.001 57.185 57.189 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.397 49.397 dbcsr_multiply_generic 2055 12.4 0.113 0.118 37.688 37.904 velocity_verlet 10 3.0 0.002 0.002 36.795 36.797 qs_scf_new_mos 99 7.5 0.001 0.001 32.702 32.832 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.702 32.831 multiply_cannon 2055 13.4 0.223 0.242 30.940 32.254 ot_scf_mini 99 9.5 0.003 0.003 31.034 31.167 multiply_cannon_loop 2055 14.4 0.931 0.952 29.631 30.430 ot_mini 99 10.5 0.001 0.001 18.239 18.380 multiply_cannon_multrec 24660 15.4 7.637 9.332 13.818 15.603 rebuild_ks_matrix 110 8.3 0.000 0.001 14.026 14.152 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 14.026 14.151 qs_ot_get_derivative 99 11.5 0.001 0.002 12.478 12.613 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.347 12.465 mp_waitall_1 176588 16.5 7.723 9.957 7.723 9.957 multiply_cannon_sync_h2d 24660 15.4 6.966 7.908 6.966 7.908 multiply_cannon_metrocomm3 24660 15.4 0.069 0.070 5.128 7.846 init_scf_loop 11 6.9 0.000 0.000 7.752 7.753 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.462 7.107 apply_single 110 13.6 0.000 0.001 6.462 7.107 sum_up_and_integrate 110 10.3 0.052 0.059 6.824 6.835 integrate_v_rspace 110 11.3 0.002 0.003 6.772 6.785 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.364 6.376 calculate_rho_elec 110 8.6 0.040 0.047 6.363 6.375 dbcsr_mm_accdrv_process 52282 16.1 4.696 5.541 6.021 6.324 qs_ot_get_p 110 10.4 0.001 0.001 6.165 6.319 init_scf_run 11 5.9 0.000 0.001 6.282 6.282 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.282 6.282 prepare_preconditioner 11 7.9 0.000 0.000 5.700 5.718 make_preconditioner 11 8.9 0.000 0.000 5.700 5.718 ot_diis_step 99 11.5 0.010 0.010 5.711 5.711 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.289 5.441 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.663 5.351 make_m2s 4110 13.4 0.057 0.060 4.259 4.666 make_images 4110 14.4 0.395 0.438 4.150 4.555 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.241 4.263 pw_transfer 1331 11.6 0.067 0.075 3.868 4.027 density_rs2pw 110 9.6 0.004 0.004 3.468 3.931 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.761 3.922 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.799 3.800 rs_pw_transfer 902 11.9 0.012 0.013 3.159 3.668 wfi_extrapolate 11 7.9 0.001 0.001 3.577 3.577 fft_wrap_pw1pw2_140 451 13.1 0.202 0.218 3.180 3.346 grid_integrate_task_list 110 12.3 3.160 3.341 3.160 3.341 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.222 3.298 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.270 3.272 fft3d_ps 1111 14.6 1.103 1.314 3.111 3.257 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.254 3.256 cp_fm_redistribute_end 48 14.0 2.434 3.227 2.436 3.228 cp_fm_diag_elpa_base 48 14.0 0.758 3.074 0.789 3.169 calculate_dm_sparse 110 9.5 0.001 0.001 3.036 3.065 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.913 2.965 make_images_data 4110 15.4 0.047 0.051 2.387 2.819 hybrid_alltoall_any 4261 16.3 0.102 0.455 2.062 2.803 cp_fm_cholesky_invert 11 10.9 2.711 2.718 2.711 2.718 potential_pw2rs 110 12.3 0.008 0.008 2.596 2.623 calculate_first_density_matrix 1 7.0 0.000 0.001 2.611 2.615 grid_collocate_task_list 110 9.6 2.057 2.475 2.057 2.475 mp_sum_l 6514 12.8 1.863 2.465 1.863 2.465 mp_alltoall_d11v 2046 13.8 1.781 2.202 1.781 2.202 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.964 1.986 qs_energies_init_hamiltonians 11 5.9 0.013 0.023 1.898 1.898 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.843 1.857 mp_waitany 10164 13.8 1.244 1.832 1.244 1.832 multiply_cannon_metrocomm4 22605 15.4 0.072 0.078 0.816 1.792 jit_kernel_multiply 9 16.4 0.975 1.708 0.975 1.708 mp_irecv_dv 57340 16.2 0.693 1.677 0.693 1.677 mp_allgather_i34 2055 14.4 0.635 1.656 0.635 1.656 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.608 1.619 acc_transpose_blocks 24660 15.4 0.109 0.111 1.535 1.573 rs_pw_transfer_RS2PW_140 121 11.5 0.222 0.233 0.976 1.474 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.364 1.470 mp_alltoall_z22v 1111 16.6 1.329 1.436 1.329 1.436 dbcsr_complete_redistribute 325 12.2 0.239 0.299 1.150 1.419 cp_fm_cholesky_decompose 22 10.9 1.388 1.394 1.388 1.394 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.618000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.909091, yerr=7.549287 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 660.226048E+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 0.069 0.131 61.799 61.800 qs_mol_dyn_low 1 2.0 0.003 0.004 61.239 61.249 qs_forces 11 3.9 0.005 0.026 61.151 61.152 qs_energies 11 4.9 0.004 0.023 57.879 57.884 scf_env_do_scf 11 5.9 0.001 0.001 49.779 49.779 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.005 41.005 velocity_verlet 10 3.0 0.002 0.002 33.321 33.324 dbcsr_multiply_generic 2055 12.4 0.108 0.116 28.850 29.187 qs_scf_new_mos 99 7.5 0.001 0.001 25.687 25.802 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.686 25.801 ot_scf_mini 99 9.5 0.002 0.003 24.439 24.572 multiply_cannon 2055 13.4 0.213 0.228 22.290 23.539 multiply_cannon_loop 2055 14.4 0.620 0.636 21.005 21.923 ot_mini 99 10.5 0.001 0.001 13.868 14.005 rebuild_ks_matrix 110 8.3 0.000 0.000 12.620 12.781 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.022 12.620 12.781 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.123 11.266 multiply_cannon_multrec 16440 15.4 3.874 4.924 9.629 10.608 mp_waitall_1 139946 16.5 7.247 10.463 7.247 10.463 qs_ot_get_derivative 99 11.5 0.001 0.002 9.341 9.473 init_scf_loop 11 6.9 0.001 0.007 8.736 8.737 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.487 7.449 prepare_preconditioner 11 7.9 0.000 0.000 6.929 6.945 make_preconditioner 11 8.9 0.000 0.002 6.929 6.945 sum_up_and_integrate 110 10.3 0.060 0.060 6.679 6.696 integrate_v_rspace 110 11.3 0.002 0.003 6.619 6.637 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.267 6.621 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.064 6.070 calculate_rho_elec 110 8.6 0.058 0.059 6.064 6.069 dbcsr_mm_accdrv_process 34862 16.1 4.731 5.441 5.611 5.837 qs_ot_get_p 110 10.4 0.001 0.001 5.655 5.823 init_scf_run 11 5.9 0.000 0.001 5.575 5.576 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.575 5.575 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.034 5.442 apply_single 110 13.6 0.000 0.000 5.034 5.442 make_m2s 4110 13.4 0.050 0.053 4.286 4.714 make_images 4110 14.4 0.388 0.502 4.170 4.599 ot_diis_step 99 11.5 0.011 0.011 4.492 4.492 density_rs2pw 110 9.6 0.004 0.005 3.182 4.422 multiply_cannon_sync_h2d 16440 15.4 3.687 4.379 3.687 4.379 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.006 4.010 rs_pw_transfer 902 11.9 0.010 0.012 2.771 3.991 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.188 3.818 pw_transfer 1331 11.6 0.066 0.076 3.792 3.805 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.685 3.701 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.664 3.665 grid_integrate_task_list 110 12.3 3.161 3.433 3.161 3.433 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.158 3.176 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.118 3.119 cp_fm_redistribute_end 48 14.0 1.947 3.091 1.951 3.093 wfi_extrapolate 11 7.9 0.001 0.001 3.048 3.048 cp_fm_diag_elpa_base 48 14.0 1.078 2.933 1.137 3.041 make_images_data 4110 15.4 0.043 0.048 2.514 3.033 fft3d_ps 1111 14.6 1.116 1.134 2.983 2.998 hybrid_alltoall_any 4261 16.3 0.105 0.377 2.176 2.938 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.806 2.807 cp_fm_cholesky_invert 11 10.9 2.740 2.746 2.740 2.746 calculate_dm_sparse 110 9.5 0.001 0.001 2.544 2.577 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.446 2.513 mp_waitany 17072 13.8 1.234 2.511 1.234 2.511 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.436 2.507 multiply_cannon_metrocomm4 14385 15.4 0.044 0.049 0.886 2.500 grid_collocate_task_list 110 9.6 2.073 2.480 2.073 2.480 calculate_first_density_matrix 1 7.0 0.001 0.003 2.438 2.440 mp_sum_l 6514 12.8 1.668 2.402 1.668 2.402 potential_pw2rs 110 12.3 0.011 0.011 2.389 2.396 mp_irecv_dv 48980 15.7 0.816 2.375 0.816 2.375 mp_alltoall_d11v 2046 13.8 1.808 2.299 1.808 2.299 rs_pw_transfer_RS2PW_140 121 11.5 0.179 0.188 0.915 2.141 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.022 2.023 dbcsr_complete_redistribute 325 12.2 0.340 0.368 1.489 1.960 jit_kernel_multiply 10 16.4 0.493 1.913 0.493 1.913 cp_fm_upper_to_full 70 13.6 1.408 1.861 1.408 1.861 mp_allgather_i34 2055 14.4 0.606 1.761 0.606 1.761 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.703 1.724 cp_fm_cholesky_decompose 22 10.9 1.680 1.703 1.680 1.703 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.362 1.497 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.478 1.490 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.018 1.481 rs_gather_matrices 110 12.3 0.232 0.258 0.995 1.417 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.309 1.316 acc_transpose_blocks 16440 15.4 0.070 0.073 1.206 1.244 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.800000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.727273, yerr=8.539650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 734.625792E+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 0.017 0.028 70.487 70.487 qs_mol_dyn_low 1 2.0 0.003 0.003 70.224 70.242 qs_forces 11 3.9 0.006 0.023 70.151 70.152 qs_energies 11 4.9 0.001 0.001 66.595 66.603 scf_env_do_scf 11 5.9 0.000 0.001 57.968 57.971 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.015 45.015 velocity_verlet 10 3.0 0.001 0.002 39.932 39.934 dbcsr_multiply_generic 2055 12.4 0.115 0.117 30.783 31.066 qs_scf_new_mos 99 7.5 0.001 0.001 28.695 28.814 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.695 28.813 ot_scf_mini 99 9.5 0.003 0.003 27.029 27.156 multiply_cannon 2055 13.4 0.241 0.272 22.875 24.240 multiply_cannon_loop 2055 14.4 0.889 0.908 21.349 22.075 ot_mini 99 10.5 0.001 0.001 15.116 15.274 multiply_cannon_multrec 24660 15.4 4.182 6.662 12.619 13.876 rebuild_ks_matrix 110 8.3 0.000 0.000 13.044 13.171 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 13.044 13.171 init_scf_loop 11 6.9 0.000 0.000 12.894 12.894 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.510 11.618 prepare_preconditioner 11 7.9 0.000 0.000 11.018 11.039 make_preconditioner 11 8.9 0.000 0.000 11.018 11.039 qs_ot_get_derivative 99 11.5 0.001 0.001 10.864 10.989 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.168 10.659 dbcsr_mm_accdrv_process 52304 16.0 6.869 8.040 8.291 9.293 mp_waitall_1 121746 16.5 5.259 7.414 5.259 7.414 sum_up_and_integrate 110 10.3 0.068 0.070 7.106 7.122 integrate_v_rspace 110 11.3 0.003 0.003 7.038 7.056 qs_ot_get_p 110 10.4 0.001 0.001 6.718 6.887 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.783 6.796 calculate_rho_elec 110 8.6 0.077 0.081 6.783 6.796 make_m2s 4110 13.4 0.060 0.061 6.012 6.240 make_images 4110 14.4 0.571 0.693 5.872 6.094 init_scf_run 11 5.9 0.000 0.001 5.777 5.778 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.777 5.777 cp_fm_upper_to_full 70 13.8 3.329 4.736 3.329 4.736 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.646 4.661 pw_transfer 1331 11.6 0.066 0.075 4.345 4.376 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.238 4.273 ot_diis_step 99 11.5 0.011 0.011 4.188 4.189 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.067 4.147 apply_single 110 13.6 0.000 0.000 4.067 4.147 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.114 4.116 density_rs2pw 110 9.6 0.004 0.004 3.597 4.113 dbcsr_complete_redistribute 325 12.2 0.414 0.467 2.921 4.063 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.654 3.734 fft_wrap_pw1pw2_140 451 13.1 0.202 0.212 3.563 3.602 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.490 3.559 fft3d_ps 1111 14.6 1.092 1.128 3.531 3.557 multiply_cannon_sync_h2d 24660 15.4 3.185 3.476 3.185 3.476 rs_pw_transfer 902 11.9 0.010 0.011 2.943 3.453 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.445 3.448 cp_fm_cholesky_invert 11 10.9 3.424 3.435 3.424 3.435 grid_integrate_task_list 110 12.3 3.257 3.422 3.257 3.422 make_images_data 4110 15.4 0.046 0.050 3.122 3.415 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.280 3.411 cp_fm_redistribute_end 48 14.0 1.716 3.397 1.718 3.398 cp_fm_diag_elpa_base 48 14.0 1.593 3.246 1.674 3.356 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.260 3.323 hybrid_alltoall_any 4261 16.3 0.119 0.457 2.574 3.320 wfi_extrapolate 11 7.9 0.001 0.001 3.195 3.195 calculate_dm_sparse 110 9.5 0.001 0.001 3.000 3.034 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.841 2.957 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.927 2.929 mp_alltoall_i22 605 13.7 1.704 2.888 1.704 2.888 mp_alltoall_d11v 2046 13.8 2.193 2.646 2.193 2.646 potential_pw2rs 110 12.3 0.012 0.013 2.624 2.638 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.497 2.537 calculate_first_density_matrix 1 7.0 0.000 0.001 2.478 2.479 grid_collocate_task_list 110 9.6 2.184 2.432 2.184 2.432 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.278 2.283 jit_kernel_multiply 12 15.7 1.094 2.229 1.094 2.229 cp_fm_cholesky_decompose 22 10.9 1.945 1.997 1.945 1.997 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.809 1.836 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.781 1.799 mp_allgather_i34 2055 14.4 0.627 1.778 0.627 1.778 mp_sum_l 6514 12.8 1.209 1.726 1.209 1.726 mp_waitany 13376 13.8 1.195 1.701 1.195 1.701 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.594 1.696 mp_alltoall_z22v 1111 16.6 1.579 1.683 1.579 1.683 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.589 1.607 acc_transpose_blocks 24660 15.4 0.105 0.107 1.533 1.560 multiply_cannon_metrocomm4 20550 15.4 0.057 0.061 0.842 1.559 rs_gather_matrices 110 12.3 0.265 0.293 1.069 1.503 mp_irecv_dv 62702 16.1 0.744 1.480 0.744 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=70.487000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.818182, yerr=10.538399 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 832.282624E+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 0.027 0.053 59.076 59.077 qs_mol_dyn_low 1 2.0 0.003 0.003 58.767 58.776 qs_forces 11 3.9 0.002 0.002 58.696 58.697 qs_energies 11 4.9 0.001 0.001 54.947 54.953 scf_env_do_scf 11 5.9 0.000 0.001 46.380 46.380 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 37.860 37.861 velocity_verlet 10 3.0 0.011 0.013 33.031 33.034 dbcsr_multiply_generic 2055 12.4 0.105 0.106 23.529 23.655 qs_scf_new_mos 99 7.5 0.001 0.001 21.768 21.808 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.767 21.808 ot_scf_mini 99 9.5 0.002 0.002 20.490 20.516 multiply_cannon 2055 13.4 0.247 0.259 17.646 19.141 multiply_cannon_loop 2055 14.4 0.323 0.337 16.272 16.616 rebuild_ks_matrix 110 8.3 0.000 0.000 12.625 12.649 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.625 12.648 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.229 11.254 ot_mini 99 10.5 0.001 0.001 10.855 10.873 multiply_cannon_multrec 8220 15.4 3.268 4.602 7.581 8.534 init_scf_loop 11 6.9 0.000 0.000 8.469 8.470 mp_waitall_1 103326 16.6 6.513 8.180 6.513 8.180 qs_ot_get_derivative 99 11.5 0.001 0.001 7.103 7.127 sum_up_and_integrate 110 10.3 0.079 0.082 6.986 7.002 integrate_v_rspace 110 11.3 0.003 0.003 6.907 6.921 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.869 6.887 calculate_rho_elec 110 8.6 0.115 0.116 6.868 6.886 prepare_preconditioner 11 7.9 0.000 0.000 6.651 6.655 make_preconditioner 11 8.9 0.000 0.000 6.651 6.655 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.213 6.301 qs_ot_get_p 110 10.4 0.001 0.001 5.628 5.652 init_scf_run 11 5.9 0.000 0.001 5.362 5.362 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.361 5.362 dbcsr_mm_accdrv_process 17442 15.9 2.888 3.921 4.182 5.175 make_m2s 4110 13.4 0.039 0.040 4.530 4.801 make_images 4110 14.4 0.632 0.686 4.401 4.671 pw_transfer 1331 11.6 0.067 0.074 4.637 4.655 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.529 4.551 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.875 4.255 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.123 4.128 fft_wrap_pw1pw2_140 451 13.1 0.213 0.217 3.842 3.875 density_rs2pw 110 9.6 0.004 0.004 3.494 3.864 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.803 3.804 fft3d_ps 1111 14.6 1.163 1.210 3.774 3.786 ot_diis_step 99 11.5 0.012 0.012 3.725 3.726 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.639 3.667 apply_single 110 13.6 0.000 0.000 3.639 3.667 grid_integrate_task_list 110 12.3 3.357 3.521 3.357 3.521 cp_fm_cholesky_invert 11 10.9 3.234 3.238 3.234 3.238 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.235 3.236 cp_fm_redistribute_end 48 14.0 0.825 3.194 0.833 3.196 cp_fm_diag_elpa_base 48 14.0 2.164 2.982 2.348 3.141 make_images_data 4110 15.4 0.038 0.043 2.597 3.070 multiply_cannon_sync_h2d 8220 15.4 2.914 3.034 2.914 3.034 hybrid_alltoall_any 4261 16.3 0.199 0.858 2.493 2.987 wfi_extrapolate 11 7.9 0.001 0.001 2.922 2.924 rs_pw_transfer 902 11.9 0.010 0.010 2.459 2.851 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.722 2.722 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.594 2.596 calculate_dm_sparse 110 9.5 0.001 0.001 2.554 2.591 grid_collocate_task_list 110 9.6 2.279 2.537 2.279 2.537 potential_pw2rs 110 12.3 0.015 0.015 2.402 2.410 calculate_first_density_matrix 1 7.0 0.001 0.001 2.326 2.327 mp_alltoall_d11v 2046 13.8 2.000 2.232 2.000 2.232 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.166 2.177 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.123 2.136 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.973 1.985 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.765 1.970 cp_fm_cholesky_decompose 22 10.9 1.925 1.940 1.925 1.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.735 1.738 mp_allgather_i34 2055 14.4 0.556 1.715 0.556 1.715 dbcsr_complete_redistribute 325 12.2 0.571 0.601 1.602 1.695 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.558 1.685 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.097 1.555 mp_waitany 9240 13.8 1.115 1.540 1.115 1.540 mp_alltoall_z22v 1111 16.6 1.498 1.526 1.498 1.526 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.479 1.491 jit_kernel_multiply 8 15.8 0.988 1.465 0.988 1.465 qs_create_task_list 11 7.9 0.002 0.003 1.240 1.349 generate_qs_task_list 11 8.9 0.379 0.448 1.238 1.348 yz_to_x 561 15.1 0.526 0.539 1.298 1.309 x_to_yz 550 16.1 0.573 0.583 1.299 1.309 rs_gather_matrices 110 12.3 0.324 0.365 1.051 1.280 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.231 1.261 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.820 1.217 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=59.077000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=786.272727, yerr=12.322123 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 1.374552E+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 0.308 0.316 89.932 89.932 qs_mol_dyn_low 1 2.0 0.003 0.004 89.134 89.142 qs_forces 11 3.9 0.043 0.050 89.035 89.036 qs_energies 11 4.9 0.002 0.002 84.811 84.825 scf_env_do_scf 11 5.9 0.001 0.001 74.389 74.390 velocity_verlet 10 3.0 0.002 0.002 56.917 56.927 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 45.479 45.481 dbcsr_multiply_generic 2055 12.4 0.118 0.120 29.005 29.040 init_scf_loop 11 6.9 0.000 0.000 28.839 28.842 prepare_preconditioner 11 7.9 0.000 0.000 26.744 26.749 make_preconditioner 11 8.9 0.000 0.000 26.744 26.749 qs_scf_new_mos 99 7.5 0.001 0.001 26.642 26.701 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.641 26.701 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.914 26.225 ot_scf_mini 99 9.5 0.002 0.002 24.879 24.918 multiply_cannon 2055 13.4 0.345 0.384 21.909 22.788 multiply_cannon_loop 2055 14.4 0.342 0.346 20.079 20.577 cp_fm_upper_to_full 70 14.2 12.792 18.353 12.792 18.353 rebuild_ks_matrix 110 8.3 0.001 0.001 14.538 14.552 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.537 14.552 ot_mini 99 10.5 0.001 0.001 13.641 13.671 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.190 13.204 dbcsr_complete_redistribute 325 12.2 1.016 1.045 7.418 10.735 multiply_cannon_multrec 8220 15.4 4.368 4.558 9.846 9.962 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.381 9.703 qs_ot_get_derivative 99 11.5 0.001 0.001 9.092 9.129 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.814 9.112 mp_alltoall_i22 605 13.7 5.448 8.764 5.448 8.764 mp_waitall_1 84994 16.7 7.717 8.580 7.717 8.580 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.953 7.989 calculate_rho_elec 110 8.6 0.227 0.227 7.952 7.989 sum_up_and_integrate 110 10.3 0.151 0.153 7.629 7.645 integrate_v_rspace 110 11.3 0.003 0.004 7.478 7.494 init_scf_run 11 5.9 0.000 0.001 6.106 6.106 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.105 6.106 qs_ot_get_p 110 10.4 0.001 0.001 6.015 6.035 make_m2s 4110 13.4 0.043 0.043 5.310 5.770 dbcsr_mm_accdrv_process 11614 15.7 3.199 3.619 5.335 5.607 make_images 4110 14.4 0.875 0.927 5.123 5.583 pw_transfer 1331 11.6 0.076 0.076 5.518 5.524 cp_fm_cholesky_invert 11 10.9 5.447 5.451 5.447 5.451 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.401 5.407 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.787 5.301 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.654 5.100 apply_single 110 13.6 0.000 0.000 4.654 5.100 fft_wrap_pw1pw2_140 451 13.1 0.221 0.226 4.676 4.681 fft3d_ps 1111 14.6 1.296 1.305 4.595 4.604 ot_diis_step 99 11.5 0.015 0.015 4.531 4.531 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.322 4.329 density_rs2pw 110 9.6 0.004 0.004 3.955 4.001 multiply_cannon_sync_h2d 8220 15.4 3.951 3.958 3.951 3.958 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.880 3.881 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.716 3.729 grid_integrate_task_list 110 12.3 3.664 3.721 3.664 3.721 hybrid_alltoall_any 4261 16.3 0.257 0.559 2.910 3.630 make_images_data 4110 15.4 0.042 0.045 2.904 3.493 wfi_extrapolate 11 7.9 0.001 0.001 3.343 3.343 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.903 3.343 calculate_dm_sparse 110 9.5 0.001 0.001 3.268 3.285 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.262 3.262 cp_fm_diag_elpa_base 48 14.0 2.718 2.914 3.259 3.259 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.085 3.093 potential_pw2rs 110 12.3 0.021 0.021 2.713 2.718 grid_collocate_task_list 110 9.6 2.634 2.684 2.634 2.684 calculate_first_density_matrix 1 7.0 0.002 0.003 2.640 2.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.600 2.605 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.475 2.496 rs_pw_transfer 902 11.9 0.011 0.011 2.463 2.494 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.240 2.281 cp_fm_cholesky_decompose 22 10.9 2.150 2.172 2.150 2.172 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.085 2.149 mp_alltoall_d11v 2046 13.8 2.039 2.097 2.039 2.097 jit_kernel_multiply 10 15.4 1.937 2.067 1.937 2.067 qs_create_task_list 11 7.9 0.011 0.022 1.918 1.965 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.956 1.958 generate_qs_task_list 11 8.9 0.735 0.790 1.906 1.944 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.799 1.823 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.802 1.816 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.932000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1218.818182, yerr=62.198828 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 1.086554E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 628.781056E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456716E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459125E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762090568 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56756. MP_Allreduce 11253 786. MP_Sync 168 MP_Alltoall 2210 2520174. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_comm_split 82 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.079 205.257 205.259 qs_mol_dyn_low 1 2.0 0.003 0.003 204.698 204.714 qs_forces 11 3.9 0.003 0.003 204.460 204.461 qs_energies 11 4.9 0.005 0.010 198.813 198.825 scf_env_do_scf 11 5.9 0.001 0.001 182.042 182.046 scf_env_do_scf_inner_loop 116 6.6 0.002 0.008 160.981 160.983 dbcsr_multiply_generic 2485 12.5 0.174 0.179 123.489 124.165 velocity_verlet 10 3.0 0.001 0.002 122.975 122.978 qs_scf_new_mos 116 7.6 0.001 0.001 120.241 120.460 qs_scf_loop_do_ot 116 8.6 0.001 0.001 120.240 120.459 ot_scf_mini 116 9.6 0.003 0.003 113.668 113.817 multiply_cannon 2485 13.5 0.233 0.240 100.045 102.563 multiply_cannon_loop 2485 14.5 2.120 2.189 97.817 100.240 ot_mini 116 10.6 0.001 0.001 65.137 65.324 multiply_cannon_multrec 59640 15.5 32.855 34.616 41.135 43.118 qs_ot_get_derivative 116 11.6 0.001 0.001 40.516 40.665 rebuild_ks_matrix 127 8.3 0.001 0.001 34.089 34.323 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.021 34.089 34.322 mp_waitall_1 264810 16.5 28.403 31.975 28.403 31.975 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.605 30.815 multiply_cannon_sync_h2d 59640 15.5 27.022 28.747 27.022 28.747 qs_ot_get_p 127 10.4 0.001 0.001 26.684 26.970 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.079 24.824 apply_single 127 13.6 0.001 0.001 24.079 24.824 ot_diis_step 116 11.6 0.007 0.008 24.206 24.208 init_scf_loop 11 6.9 0.000 0.001 20.980 20.981 qs_ot_p2m_diag 82 11.4 0.076 0.090 19.841 19.953 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 18.699 18.794 multiply_cannon_metrocomm3 59640 15.5 0.116 0.120 15.538 18.561 cp_dbcsr_syevd 82 12.4 0.004 0.005 17.155 17.157 prepare_preconditioner 11 7.9 0.000 0.000 16.307 16.343 make_preconditioner 11 8.9 0.000 0.000 16.307 16.343 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.520 15.734 sum_up_and_integrate 127 10.3 0.090 0.107 14.576 14.593 integrate_v_rspace 127 11.3 0.003 0.004 14.486 14.505 make_m2s 4970 13.5 0.103 0.110 14.015 14.362 cp_fm_diag_elpa 82 13.4 0.000 0.001 14.309 14.315 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.143 14.264 calculate_rho_elec 127 8.7 0.045 0.064 14.142 14.263 cp_fm_redistribute_end 82 14.4 11.316 14.238 11.327 14.240 make_images 4970 14.5 0.398 0.416 13.835 14.197 cp_fm_diag_elpa_base 82 14.4 2.871 13.848 2.902 13.992 init_scf_run 11 5.9 0.000 0.001 12.556 12.557 scf_env_initial_rho_setup 11 6.9 0.001 0.003 12.556 12.557 density_rs2pw 127 9.7 0.006 0.007 7.554 10.825 mp_sum_l 7804 13.0 8.176 9.529 8.176 9.529 rs_pw_transfer 1038 11.9 0.016 0.019 6.086 9.363 wfi_extrapolate 11 7.9 0.001 0.001 9.269 9.269 cp_fm_cholesky_invert 11 10.9 9.211 9.219 9.211 9.219 pw_transfer 1535 11.6 0.076 0.093 8.339 8.579 calculate_dm_sparse 127 9.5 0.001 0.001 8.375 8.488 dbcsr_mm_accdrv_process 123452 16.2 3.259 3.418 7.842 8.380 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.133 8.377 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.951 8.090 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.904 8.018 make_images_data 4970 15.5 0.065 0.072 6.889 7.727 multiply_cannon_metrocomm1 59640 15.5 0.088 0.092 6.090 7.633 grid_integrate_task_list 127 12.3 7.023 7.505 7.023 7.505 fft_wrap_pw1pw2_140 519 13.2 0.439 0.506 6.984 7.263 hybrid_alltoall_any 5155 16.4 0.287 2.253 6.041 7.249 fft3d_ps 1281 14.7 2.094 2.873 6.931 7.117 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.710 6.720 mp_waitany 15900 13.9 2.727 5.984 2.727 5.984 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.762 5.873 mp_alltoall_d11v 2401 14.1 4.393 5.838 4.393 5.838 grid_collocate_task_list 127 9.7 4.513 5.769 4.513 5.769 rs_pw_transfer_RS2PW_140 138 11.5 0.276 0.294 2.147 5.439 potential_pw2rs 127 12.3 0.009 0.011 4.943 4.973 cp_fm_cholesky_decompose 22 10.9 4.856 4.871 4.856 4.871 mp_sum_d 4442 12.2 3.639 4.352 3.639 4.352 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.259000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.818182, yerr=6.644453 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 831.668224E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57341. MP_Allreduce 11227 947. MP_Sync 170 MP_Alltoall 1969 5619064. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_comm_split 83 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 194.318 194.319 qs_mol_dyn_low 1 2.0 0.003 0.008 193.929 193.951 qs_forces 11 3.9 0.003 0.003 193.797 193.801 qs_energies 11 4.9 0.001 0.002 186.915 186.927 scf_env_do_scf 11 5.9 0.001 0.001 170.368 170.378 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 136.377 136.380 velocity_verlet 10 3.0 0.001 0.002 122.737 122.739 dbcsr_multiply_generic 2507 12.6 0.185 0.192 98.346 99.650 qs_scf_new_mos 117 7.6 0.001 0.001 95.290 95.851 qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.290 95.851 ot_scf_mini 117 9.6 0.004 0.004 90.429 91.010 multiply_cannon 2507 13.6 0.483 0.536 77.640 82.215 multiply_cannon_loop 2507 14.6 1.260 1.305 74.310 77.004 ot_mini 117 10.6 0.001 0.001 50.449 51.016 mp_waitall_1 214728 16.6 26.162 40.870 26.162 40.870 multiply_cannon_multrec 30084 15.6 21.429 26.500 31.007 36.537 rebuild_ks_matrix 128 8.3 0.001 0.001 34.186 34.839 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 34.186 34.839 init_scf_loop 11 6.9 0.000 0.000 33.896 33.897 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.779 31.380 multiply_cannon_metrocomm3 30084 15.6 0.094 0.100 16.855 29.957 prepare_preconditioner 11 7.9 0.000 0.000 29.359 29.435 make_preconditioner 11 8.9 0.000 0.000 29.359 29.435 qs_ot_get_derivative 117 11.6 0.001 0.002 28.228 28.809 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.982 28.545 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.212 23.480 apply_single 128 13.6 0.001 0.001 22.212 23.479 qs_ot_get_p 128 10.4 0.001 0.001 21.696 22.370 ot_diis_step 117 11.6 0.014 0.015 22.047 22.049 multiply_cannon_sync_h2d 30084 15.6 18.766 21.329 18.766 21.329 cp_fm_cholesky_invert 11 10.9 17.265 17.278 17.265 17.278 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.756 16.796 make_m2s 5014 13.6 0.091 0.095 14.707 16.224 make_images 5014 14.6 1.138 1.324 14.497 16.014 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.574 15.575 sum_up_and_integrate 128 10.3 0.116 0.131 15.226 15.255 integrate_v_rspace 128 11.3 0.003 0.003 15.110 15.144 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.424 14.461 calculate_rho_elec 128 8.7 0.088 0.105 14.423 14.461 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.447 12.468 cp_fm_redistribute_end 83 14.4 7.277 12.396 7.290 12.399 cp_fm_diag_elpa_base 83 14.4 4.862 11.849 5.078 12.220 init_scf_run 11 5.9 0.000 0.001 11.725 11.726 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.724 11.726 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.097 11.519 multiply_cannon_metrocomm4 27577 15.6 0.094 0.109 3.894 11.160 make_images_data 5014 15.6 0.064 0.071 9.046 10.860 mp_irecv_dv 69486 16.3 3.700 10.765 3.700 10.765 density_rs2pw 128 9.7 0.006 0.007 7.744 10.251 hybrid_alltoall_any 5200 16.5 0.339 1.491 7.725 10.081 dbcsr_mm_accdrv_process 62242 16.2 4.493 5.175 9.049 9.651 pw_transfer 1547 11.6 0.088 0.108 9.412 9.511 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.185 9.288 wfi_extrapolate 11 7.9 0.001 0.001 8.532 8.534 rs_pw_transfer 1046 11.9 0.014 0.016 5.947 8.458 fft_wrap_pw1pw2_140 523 13.2 0.472 0.523 8.104 8.221 fft3d_ps 1291 14.7 2.751 2.936 7.548 7.606 grid_integrate_task_list 128 12.3 7.176 7.524 7.176 7.524 cp_fm_cholesky_decompose 22 10.9 7.116 7.190 7.116 7.190 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.317 7.037 calculate_dm_sparse 128 9.5 0.001 0.001 6.561 6.689 mp_sum_l 7870 13.0 4.233 6.388 4.233 6.388 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.158 6.168 grid_collocate_task_list 128 9.7 4.697 5.867 4.697 5.867 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.273 5.475 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.392 5.466 mp_alltoall_d11v 2415 14.1 4.429 5.385 4.429 5.385 potential_pw2rs 128 12.3 0.015 0.017 5.337 5.363 mp_allgather_i34 2507 14.6 1.896 5.282 1.896 5.282 mp_waitany 11748 13.9 2.522 5.040 2.522 5.040 rs_pw_transfer_RS2PW_140 139 11.5 0.352 0.376 2.097 4.601 dbcsr_complete_redistribute 395 12.7 0.771 0.856 3.261 4.135 mp_sum_d 4455 12.2 2.767 4.043 2.767 4.043 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.319000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=793.090909, yerr=1.928473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 935.190528E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56816. MP_Allreduce 11321 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.186 0.201 180.123 180.124 qs_mol_dyn_low 1 2.0 0.003 0.003 179.346 179.359 qs_forces 11 3.9 0.010 0.011 179.240 179.248 qs_energies 11 4.9 0.001 0.002 172.557 172.565 scf_env_do_scf 11 5.9 0.001 0.001 156.890 156.890 scf_env_do_scf_inner_loop 118 6.6 0.003 0.033 121.062 121.063 velocity_verlet 10 3.0 0.002 0.002 115.908 115.910 dbcsr_multiply_generic 2527 12.6 0.183 0.186 82.700 83.777 qs_scf_new_mos 118 7.6 0.001 0.001 81.493 81.843 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.493 81.842 ot_scf_mini 118 9.6 0.004 0.004 77.298 77.758 multiply_cannon 2527 13.6 0.503 0.524 62.498 66.728 multiply_cannon_loop 2527 14.6 0.865 0.897 59.422 61.836 ot_mini 118 10.6 0.001 0.001 43.172 43.608 init_scf_loop 11 6.9 0.000 0.000 35.729 35.730 mp_waitall_1 171878 16.6 25.987 35.206 25.987 35.206 rebuild_ks_matrix 129 8.3 0.001 0.001 31.722 32.259 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.019 31.722 32.258 prepare_preconditioner 11 7.9 0.000 0.000 31.586 31.641 make_preconditioner 11 8.9 0.000 0.000 31.586 31.641 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.094 30.649 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.621 29.116 multiply_cannon_multrec 20216 15.6 13.393 16.937 22.147 25.656 multiply_cannon_metrocomm3 20216 15.6 0.061 0.064 15.893 25.330 qs_ot_get_derivative 118 11.6 0.002 0.002 23.008 23.468 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.187 21.183 apply_single 129 13.6 0.001 0.001 20.187 21.182 ot_diis_step 118 11.6 0.018 0.018 20.042 20.043 qs_ot_get_p 129 10.4 0.001 0.001 19.289 19.758 multiply_cannon_sync_h2d 20216 15.6 14.386 16.221 14.386 16.221 make_m2s 5054 13.6 0.082 0.088 15.079 15.873 make_images 5054 14.6 1.163 1.255 14.844 15.638 sum_up_and_integrate 129 10.3 0.135 0.145 15.259 15.289 integrate_v_rspace 129 11.3 0.004 0.004 15.123 15.151 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.051 15.063 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.888 14.926 calculate_rho_elec 129 8.7 0.133 0.148 14.887 14.925 cp_fm_cholesky_invert 11 10.9 14.799 14.808 14.799 14.808 cp_dbcsr_syevd 83 12.4 0.005 0.005 13.937 13.939 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.817 10.818 cp_fm_redistribute_end 83 14.4 4.088 10.753 4.102 10.756 init_scf_run 11 5.9 0.000 0.001 10.631 10.632 cp_fm_diag_elpa_base 83 14.4 6.221 10.150 6.631 10.632 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.631 10.631 make_images_data 5054 15.6 0.061 0.069 9.389 10.627 pw_transfer 1559 11.6 0.088 0.110 9.564 9.687 hybrid_alltoall_any 5240 16.5 0.437 2.003 8.184 9.631 multiply_cannon_metrocomm4 17689 15.6 0.062 0.073 3.546 9.505 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.336 9.464 density_rs2pw 129 9.7 0.006 0.006 7.592 9.451 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.017 9.345 mp_irecv_dv 50625 16.2 3.421 9.253 3.421 9.253 dbcsr_mm_accdrv_process 41830 16.2 4.419 5.287 8.204 8.345 fft_wrap_pw1pw2_140 527 13.2 0.482 0.532 8.169 8.306 grid_integrate_task_list 129 12.3 7.377 7.868 7.377 7.868 fft3d_ps 1301 14.7 2.693 2.929 7.582 7.669 cp_fm_upper_to_full 105 14.5 5.846 7.545 5.846 7.545 wfi_extrapolate 11 7.9 0.001 0.001 7.542 7.542 cp_fm_cholesky_decompose 22 10.9 7.363 7.380 7.363 7.380 rs_pw_transfer 1054 12.0 0.014 0.015 5.421 7.308 dbcsr_complete_redistribute 395 12.7 1.178 1.212 4.742 6.539 calculate_dm_sparse 129 9.5 0.001 0.001 5.797 5.872 grid_collocate_task_list 129 9.7 4.944 5.852 4.944 5.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.516 5.520 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.536 5.330 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.666 5.325 mp_alltoall_d11v 2423 14.1 4.491 5.255 4.491 5.255 potential_pw2rs 129 12.3 0.020 0.022 5.171 5.186 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.594 4.736 mp_sum_l 7930 13.1 3.298 4.597 3.298 4.597 mp_allgather_i34 2527 14.6 1.587 4.538 1.587 4.538 mp_waitany 11836 13.9 2.426 4.412 2.426 4.412 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.472 4.231 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.138 4.170 mp_alltoall_i22 718 14.1 2.079 3.986 2.079 3.986 rs_pw_transfer_RS2PW_140 140 11.5 0.334 0.353 1.961 3.840 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.753 3.753 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.619 3.661 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.124000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.272727, yerr=9.185868 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 1.134948E+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 4103 56948. MP_Allreduce 11296 1066. 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 0.061 0.098 199.959 199.962 qs_mol_dyn_low 1 2.0 0.003 0.005 199.358 199.372 qs_forces 11 3.9 0.003 0.003 199.228 199.236 qs_energies 11 4.9 0.004 0.008 191.927 191.934 scf_env_do_scf 11 5.9 0.001 0.003 174.432 174.439 velocity_verlet 10 3.0 0.002 0.002 131.769 131.772 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 125.364 125.365 qs_scf_new_mos 117 7.6 0.001 0.001 86.134 86.468 qs_scf_loop_do_ot 117 8.6 0.001 0.001 86.134 86.467 dbcsr_multiply_generic 2507 12.6 0.190 0.195 81.902 82.592 ot_scf_mini 117 9.6 0.003 0.005 81.572 81.867 multiply_cannon 2507 13.6 0.554 0.597 55.694 58.049 multiply_cannon_loop 2507 14.6 1.188 1.217 51.683 53.289 init_scf_loop 11 6.9 0.001 0.003 48.929 48.931 prepare_preconditioner 11 7.9 0.000 0.000 44.659 44.702 make_preconditioner 11 8.9 0.000 0.002 44.659 44.702 ot_mini 117 10.6 0.001 0.001 44.333 44.616 make_full_inverse_cholesky 11 9.9 0.000 0.000 38.264 43.277 rebuild_ks_matrix 128 8.3 0.001 0.001 31.043 31.270 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 31.042 31.270 multiply_cannon_multrec 30084 15.6 14.044 18.718 25.930 30.371 mp_waitall_1 147882 16.7 18.978 29.358 18.978 29.358 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.992 28.188 qs_ot_get_derivative 117 11.6 0.001 0.002 24.346 24.619 qs_ot_get_p 128 10.4 0.001 0.001 23.113 23.425 make_m2s 5014 13.6 0.095 0.100 21.192 22.058 make_images 5014 14.6 1.942 2.207 20.888 21.755 ot_diis_step 117 11.6 0.018 0.018 19.826 19.828 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.325 19.826 apply_single 128 13.6 0.001 0.001 19.324 19.826 qs_ot_p2m_diag 83 11.4 0.343 0.390 18.446 18.501 cp_fm_cholesky_invert 11 10.9 17.943 17.954 17.943 17.954 cp_dbcsr_syevd 83 12.4 0.005 0.005 17.093 17.097 cp_fm_upper_to_full 105 14.7 11.125 16.475 11.125 16.475 multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 6.998 15.957 sum_up_and_integrate 128 10.3 0.141 0.153 15.528 15.552 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.457 15.512 calculate_rho_elec 128 8.7 0.175 0.190 15.456 15.511 integrate_v_rspace 128 11.3 0.003 0.004 15.387 15.417 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.710 13.716 cp_fm_redistribute_end 83 14.4 2.370 13.578 2.391 13.583 cp_fm_diag_elpa_base 83 14.4 10.534 12.897 11.143 13.384 dbcsr_complete_redistribute 395 12.7 1.610 1.727 9.312 13.095 make_images_data 5014 15.6 0.064 0.068 11.483 12.879 multiply_cannon_sync_h2d 30084 15.6 11.695 12.462 11.695 12.462 dbcsr_mm_accdrv_process 62264 16.2 7.347 8.244 11.462 11.927 hybrid_alltoall_any 5200 16.5 0.525 2.208 10.325 11.923 copy_fm_to_dbcsr 209 11.7 0.002 0.003 7.825 11.601 init_scf_run 11 5.9 0.000 0.001 11.402 11.403 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.401 11.403 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.116 10.318 pw_transfer 1547 11.6 0.090 0.108 10.111 10.219 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.372 10.006 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.881 9.993 mp_alltoall_i22 716 14.1 5.627 9.306 5.627 9.306 density_rs2pw 128 9.7 0.006 0.006 7.751 9.094 fft_wrap_pw1pw2_140 523 13.2 0.480 0.494 8.638 8.761 cp_fm_cholesky_decompose 22 10.9 8.129 8.228 8.129 8.228 fft3d_ps 1291 14.7 2.776 2.885 8.107 8.201 wfi_extrapolate 11 7.9 0.001 0.001 8.110 8.110 grid_integrate_task_list 128 12.3 7.493 7.961 7.493 7.961 multiply_cannon_metrocomm4 25070 15.6 0.075 0.086 2.765 7.095 mp_irecv_dv 76098 16.2 2.623 6.835 2.623 6.835 rs_pw_transfer 1046 11.9 0.013 0.015 5.385 6.825 calculate_dm_sparse 128 9.5 0.001 0.001 6.248 6.331 mp_alltoall_d11v 2415 14.1 5.415 6.055 5.415 6.055 grid_collocate_task_list 128 9.7 5.077 5.806 5.077 5.806 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.667 5.730 potential_pw2rs 128 12.3 0.023 0.023 5.215 5.240 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.743 4.837 qs_energies_init_hamiltonians 11 5.9 0.002 0.007 4.569 4.570 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.450 4.548 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.409 4.465 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=199.962000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1066.090909, yerr=23.596820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.473638E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+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 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57630. MP_Allreduce 11104 1171. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.055 182.832 182.832 qs_mol_dyn_low 1 2.0 0.003 0.004 182.359 182.371 qs_forces 11 3.9 0.003 0.003 182.227 182.235 qs_energies 11 4.9 0.002 0.003 174.510 174.516 scf_env_do_scf 11 5.9 0.001 0.001 156.841 156.848 velocity_verlet 10 3.0 0.002 0.002 119.629 119.635 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 119.386 119.386 qs_scf_new_mos 118 7.6 0.001 0.001 78.971 79.092 qs_scf_loop_do_ot 118 8.6 0.001 0.001 78.970 79.091 dbcsr_multiply_generic 2529 12.6 0.184 0.189 76.003 76.477 ot_scf_mini 118 9.6 0.004 0.004 74.418 74.531 multiply_cannon 2529 13.6 0.590 0.619 54.984 59.634 multiply_cannon_loop 2529 14.6 0.452 0.460 50.101 51.071 ot_mini 118 10.6 0.001 0.001 40.562 40.677 init_scf_loop 11 6.9 0.000 0.000 37.303 37.305 mp_waitall_1 126876 16.7 26.973 34.271 26.973 34.271 prepare_preconditioner 11 7.9 0.000 0.000 33.199 33.222 make_preconditioner 11 8.9 0.000 0.000 33.199 33.222 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.012 31.278 rebuild_ks_matrix 129 8.3 0.001 0.001 31.146 31.270 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 31.145 31.270 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.251 28.357 multiply_cannon_multrec 10116 15.6 10.431 14.307 17.777 21.050 qs_ot_get_p 129 10.4 0.001 0.001 20.584 20.720 qs_ot_get_derivative 118 11.6 0.002 0.002 20.475 20.581 ot_diis_step 118 11.6 0.020 0.021 20.016 20.017 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.556 19.822 apply_single 129 13.6 0.001 0.001 19.556 19.822 make_m2s 5058 13.6 0.067 0.071 17.211 19.711 multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 12.172 19.444 make_images 5058 14.6 2.279 2.653 16.903 19.405 cp_fm_cholesky_invert 11 10.9 18.990 18.996 18.990 18.996 qs_ot_p2m_diag 84 11.4 0.502 0.507 16.502 16.521 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.226 16.290 calculate_rho_elec 129 8.7 0.260 0.271 16.226 16.289 sum_up_and_integrate 129 10.3 0.182 0.191 15.763 15.812 integrate_v_rspace 129 11.3 0.004 0.004 15.580 15.631 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.319 15.321 make_images_data 5058 15.6 0.053 0.062 10.644 13.450 hybrid_alltoall_any 5245 16.5 0.841 3.831 10.406 12.942 multiply_cannon_sync_h2d 10116 15.6 11.715 12.219 11.715 12.219 cp_fm_diag_elpa 84 13.4 0.000 0.000 12.078 12.088 cp_fm_diag_elpa_base 84 14.4 11.814 11.908 12.070 12.079 init_scf_run 11 5.9 0.000 0.001 10.764 10.764 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.764 10.764 pw_transfer 1559 11.6 0.088 0.098 10.636 10.673 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 10.410 10.450 fft_wrap_pw1pw2_140 527 13.2 0.501 0.531 9.121 9.166 cp_fm_cholesky_decompose 22 10.9 8.475 8.580 8.475 8.580 fft3d_ps 1301 14.7 2.727 2.803 8.552 8.580 density_rs2pw 129 9.7 0.005 0.006 7.561 8.469 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.378 8.461 mp_allgather_i34 2529 14.6 3.068 8.201 3.068 8.201 grid_integrate_task_list 129 12.3 7.810 8.181 7.810 8.181 multiply_cannon_metrocomm1 10116 15.6 0.029 0.029 4.788 7.871 wfi_extrapolate 11 7.9 0.001 0.001 7.708 7.709 dbcsr_mm_accdrv_process 20934 16.1 2.668 3.427 6.969 7.596 mp_alltoall_d11v 2429 14.1 5.670 6.501 5.670 6.501 calculate_dm_sparse 129 9.5 0.001 0.001 6.206 6.290 grid_collocate_task_list 129 9.7 5.437 6.102 5.437 6.102 dbcsr_complete_redistribute 397 12.7 2.159 2.232 5.469 5.923 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.407 5.418 rs_pw_transfer 1054 12.0 0.012 0.013 4.430 5.349 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 5.315 5.316 potential_pw2rs 129 12.3 0.026 0.027 4.947 4.967 multiply_cannon_metrocomm4 7587 15.6 0.024 0.027 1.868 4.315 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.221 4.246 mp_irecv_dv 29102 15.9 1.831 4.238 1.831 4.238 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.585 3.943 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.549 3.845 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.815 3.834 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.699 3.832 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.786 3.811 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=182.832000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1380.181818, yerr=44.392502 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.002122E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3955 59820. MP_Allreduce 10885 1518. MP_Sync 86 MP_Alltoall 1700 36954374. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.059 306.755 306.755 qs_mol_dyn_low 1 2.0 0.003 0.004 306.086 306.097 qs_forces 11 3.9 0.003 0.003 305.985 305.986 qs_energies 11 4.9 0.002 0.002 296.542 296.556 scf_env_do_scf 11 5.9 0.001 0.001 273.799 273.811 velocity_verlet 10 3.0 0.002 0.002 220.406 220.414 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 145.511 145.514 init_scf_loop 11 6.9 0.000 0.000 128.025 128.030 prepare_preconditioner 11 7.9 0.000 0.000 122.720 122.751 make_preconditioner 11 8.9 0.000 0.000 122.720 122.751 make_full_inverse_cholesky 11 9.9 0.000 0.000 98.272 119.797 qs_scf_new_mos 116 7.6 0.001 0.001 93.890 94.004 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.889 94.003 ot_scf_mini 116 9.6 0.004 0.004 89.062 89.094 dbcsr_multiply_generic 2485 12.5 0.210 0.218 84.857 85.488 cp_fm_upper_to_full 104 14.8 53.380 76.775 53.380 76.775 multiply_cannon 2485 13.5 0.699 0.765 59.872 60.357 multiply_cannon_loop 2485 14.5 0.469 0.481 56.122 57.624 ot_mini 116 10.6 0.001 0.001 45.595 45.625 dbcsr_complete_redistribute 393 12.7 3.977 4.019 30.299 43.642 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.808 40.188 rebuild_ks_matrix 127 8.3 0.001 0.001 38.938 38.984 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 38.938 38.983 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.403 37.649 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.820 35.867 mp_alltoall_i22 712 14.1 22.179 35.745 22.179 35.745 cp_fm_cholesky_invert 11 10.9 35.105 35.111 35.105 35.111 mp_waitall_1 102768 16.8 30.000 33.980 30.000 33.980 qs_ot_get_p 127 10.4 0.001 0.001 27.740 27.796 qs_ot_get_derivative 116 11.6 0.002 0.002 25.203 25.235 qs_ot_p2m_diag 82 11.4 0.867 0.873 23.453 23.488 cp_dbcsr_syevd 82 12.4 0.006 0.006 21.660 21.662 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 20.211 21.510 make_m2s 4970 13.5 0.075 0.077 20.171 21.183 qs_rho_update_rho_low 127 7.7 0.001 0.001 21.123 21.146 calculate_rho_elec 127 8.7 0.479 0.480 21.123 21.146 make_images 4970 14.5 3.684 3.822 19.696 20.711 ot_diis_step 116 11.6 0.022 0.023 20.352 20.352 sum_up_and_integrate 127 10.3 0.318 0.321 19.978 20.048 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.603 19.850 apply_single 127 13.6 0.001 0.001 19.603 19.849 integrate_v_rspace 127 11.3 0.004 0.004 19.659 19.731 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.361 18.362 cp_fm_diag_elpa_base 82 14.4 13.955 15.595 18.357 18.357 multiply_cannon_multrec 9940 15.5 10.392 12.140 17.786 17.899 multiply_cannon_sync_h2d 9940 15.5 15.543 15.553 15.543 15.553 pw_transfer 1535 11.6 0.093 0.093 12.875 12.882 make_images_data 4970 15.5 0.059 0.064 10.854 12.774 init_scf_run 11 5.9 0.000 0.001 12.655 12.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.654 12.655 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.641 12.650 hybrid_alltoall_any 5155 16.4 1.295 3.026 10.855 12.619 fft_wrap_pw1pw2_140 519 13.2 0.538 0.543 11.173 11.179 fft3d_ps 1281 14.7 2.720 2.727 10.692 10.703 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.856 9.888 cp_fm_cholesky_decompose 22 10.9 9.583 9.608 9.583 9.608 mp_alltoall_d11v 2401 14.1 8.556 9.490 8.556 9.490 wfi_extrapolate 11 7.9 0.001 0.001 9.386 9.386 dbcsr_mm_accdrv_process 20590 16.0 3.803 5.760 7.157 9.022 density_rs2pw 127 9.7 0.005 0.005 8.717 8.857 grid_integrate_task_list 127 12.3 8.523 8.686 8.523 8.686 qs_energies_init_hamiltonians 11 5.9 0.003 0.018 8.031 8.033 calculate_dm_sparse 127 9.5 0.001 0.001 6.755 6.860 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.431 6.529 grid_collocate_task_list 127 9.7 6.322 6.350 6.322 6.350 rs_scatter_matrices 138 9.7 3.522 4.437 6.058 6.288 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.164 6.254 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=306.755000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2680.545455, yerr=168.871852 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 1.262309E+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 6805335. 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 0.041 0.076 85.599 85.601 qs_energies 1 2.0 0.000 0.000 85.102 85.117 ls_scf 1 3.0 0.000 0.000 84.194 84.209 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.121 73.256 multiply_cannon 111 7.7 0.017 0.020 56.141 57.282 multiply_cannon_loop 111 8.7 0.209 0.225 52.644 54.012 ls_scf_main 1 4.0 0.000 0.000 52.749 52.749 density_matrix_trs4 2 5.0 0.002 0.003 47.124 47.210 ls_scf_init_scf 1 4.0 0.000 0.000 28.393 28.394 mp_waitall_1 11031 10.9 23.038 27.410 23.038 27.410 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.267 27.323 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.127 25.148 multiply_cannon_multrec 2664 9.7 8.158 8.968 15.437 17.214 multiply_cannon_sync_h2d 2664 9.7 13.436 15.428 13.436 15.428 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 10.004 14.004 make_m2s 222 7.7 0.008 0.011 13.178 13.809 make_images 222 8.7 0.099 0.112 13.157 13.788 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.609 9.203 make_images_data 222 9.7 0.004 0.005 7.755 8.352 hybrid_alltoall_any 227 10.6 0.215 1.830 6.643 8.099 dbcsr_mm_accdrv_process 4760 10.4 0.502 0.601 6.896 7.845 dbcsr_mm_accdrv_process_sort 4760 11.4 6.193 7.088 6.193 7.088 calculate_norms 4752 9.8 5.504 6.260 5.504 6.260 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.164 5.278 mp_sum_l 807 5.4 3.304 4.936 3.304 4.936 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.443 3.755 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.075 3.625 mp_irecv_dv 6231 10.9 2.057 3.595 2.057 3.595 make_images_sizes 222 9.7 0.000 0.000 0.752 3.405 mp_alltoall_i44 222 10.7 0.752 3.405 0.752 3.405 arnoldi_extremal 4 6.8 0.000 0.000 3.308 3.344 arnoldi_normal_ev 4 7.8 0.001 0.002 3.308 3.344 build_subspace 16 8.4 0.009 0.012 3.208 3.210 ls_scf_post 1 4.0 0.000 0.000 3.052 3.067 ls_scf_store_result 1 5.0 0.000 0.000 2.867 2.908 dbcsr_special_finalize 555 9.7 0.005 0.006 2.320 2.809 dbcsr_merge_single_wm 555 10.7 0.462 0.614 2.312 2.801 make_images_pack 222 9.7 2.203 2.621 2.205 2.623 dbcsr_matrix_vector_mult 304 9.0 0.005 0.012 2.343 2.591 dbcsr_sort_data 658 11.4 2.109 2.494 2.109 2.494 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.465 2.068 2.467 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.293 2.359 buffer_matrices_ensure_size 222 8.7 1.767 2.134 1.767 2.134 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.797 1.799 rebuild_ks_matrix 3 7.3 0.000 0.000 1.788 1.789 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.788 1.789 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.601000, 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/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 2.105053E+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 0.026 0.040 90.467 90.467 qs_energies 1 2.0 0.000 0.000 89.978 89.981 ls_scf 1 3.0 0.000 0.000 88.667 88.670 dbcsr_multiply_generic 111 6.7 0.015 0.017 74.600 74.906 multiply_cannon 111 7.7 0.028 0.037 53.142 56.387 ls_scf_main 1 4.0 0.000 0.000 54.656 54.662 multiply_cannon_loop 111 8.7 0.117 0.123 49.937 52.805 density_matrix_trs4 2 5.0 0.002 0.003 48.843 49.052 ls_scf_init_scf 1 4.0 0.000 0.000 30.489 30.490 mp_waitall_1 9105 10.9 20.908 30.040 20.908 30.040 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.312 29.395 multiply_cannon_multrec 1332 9.7 13.159 17.082 22.358 27.477 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.909 26.919 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.640 20.864 make_m2s 222 7.7 0.006 0.007 15.056 15.670 make_images 222 8.7 1.572 1.965 15.026 15.641 dbcsr_mm_accdrv_process 4041 10.4 0.282 0.461 8.796 10.347 dbcsr_mm_accdrv_process_sort 4041 11.4 8.378 9.899 8.378 9.899 make_images_data 222 9.7 0.004 0.004 8.587 9.397 hybrid_alltoall_any 227 10.6 0.525 2.495 8.055 8.982 mp_sum_l 807 5.4 5.092 7.969 5.092 7.969 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.244 7.543 mp_irecv_dv 3311 11.0 3.225 7.477 3.225 7.477 calculate_norms 2376 9.8 6.015 6.846 6.015 6.846 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.910 6.228 multiply_cannon_sync_h2d 1332 9.7 4.780 5.891 4.780 5.891 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.104 5.371 arnoldi_extremal 4 6.8 0.000 0.000 4.749 4.769 arnoldi_normal_ev 4 7.8 0.001 0.005 4.749 4.769 build_subspace 16 8.4 0.014 0.021 4.493 4.498 ls_scf_post 1 4.0 0.000 0.000 3.523 3.525 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.217 3.451 ls_scf_store_result 1 5.0 0.000 0.000 3.225 3.342 dbcsr_matrix_vector_mult_local 304 10.0 2.772 3.254 2.774 3.256 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.320 2.976 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.642 2.773 make_images_pack 222 9.7 2.033 2.411 2.035 2.413 mp_allgather_i34 111 8.7 0.901 2.228 0.901 2.228 dbcsr_sort_data 436 11.2 1.815 2.018 1.815 2.018 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 1.873 1.876 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.873 1.875 dbcsr_data_new 4174 10.1 1.615 1.834 1.615 1.834 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.467000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1726.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 2.683335E+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 0.040 0.056 94.986 94.987 qs_energies 1 2.0 0.000 0.000 94.307 94.354 ls_scf 1 3.0 0.000 0.001 92.903 92.952 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.295 77.584 ls_scf_main 1 4.0 0.000 0.000 58.272 58.277 multiply_cannon 111 7.7 0.043 0.102 53.204 57.880 multiply_cannon_loop 111 8.7 0.100 0.108 49.675 53.278 density_matrix_trs4 2 5.0 0.002 0.003 52.257 52.436 mp_waitall_1 7281 11.0 24.464 34.208 24.464 34.208 ls_scf_init_scf 1 4.0 0.000 0.002 30.987 30.990 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.755 29.836 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.352 27.365 multiply_cannon_multrec 888 9.7 12.517 15.128 20.996 24.204 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.531 23.020 make_m2s 222 7.7 0.006 0.007 17.167 18.370 make_images 222 8.7 1.964 2.282 17.129 18.329 hybrid_alltoall_any 227 10.6 0.620 2.853 9.531 10.858 make_images_data 222 9.7 0.003 0.004 9.870 10.847 mp_sum_l 807 5.4 5.372 9.407 5.372 9.407 dbcsr_mm_accdrv_process 3754 10.4 0.245 0.410 8.008 9.189 dbcsr_mm_accdrv_process_sort 3754 11.4 7.639 8.779 7.639 8.779 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.244 7.582 multiply_cannon_sync_h2d 888 9.7 6.091 7.449 6.091 7.449 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.481 7.223 mp_irecv_dv 2335 11.1 2.466 7.180 2.466 7.180 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.685 6.498 arnoldi_extremal 4 6.8 0.000 0.000 5.288 5.306 arnoldi_normal_ev 4 7.8 0.001 0.005 5.288 5.306 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.943 5.130 build_subspace 16 8.4 0.014 0.020 4.980 4.986 calculate_norms 1584 9.8 4.281 4.648 4.281 4.648 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.554 3.894 mp_allgather_i34 111 8.7 1.365 3.854 1.365 3.854 ls_scf_post 1 4.0 0.006 0.050 3.644 3.694 dbcsr_matrix_vector_mult_local 304 10.0 3.041 3.606 3.043 3.608 ls_scf_store_result 1 5.0 0.000 0.000 3.367 3.466 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.907 3.016 dbcsr_sort_data 325 11.1 1.899 2.123 1.899 2.123 make_images_pack 222 9.7 1.812 2.116 1.815 2.119 make_images_sizes 222 9.7 0.000 0.000 0.970 2.081 mp_alltoall_i44 222 10.7 0.969 2.080 0.969 2.080 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.982 1.984 rebuild_ks_matrix 3 7.3 0.000 0.000 1.963 1.966 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.963 1.966 dbcsr_data_release 9322 10.9 1.309 1.957 1.309 1.957 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.987000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2180.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 3.350209E+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 0.087 0.111 98.407 98.409 qs_energies 1 2.0 0.003 0.028 97.542 97.565 ls_scf 1 3.0 0.005 0.011 95.802 95.807 dbcsr_multiply_generic 111 6.7 0.017 0.021 78.827 79.089 ls_scf_main 1 4.0 0.000 0.002 59.444 59.451 multiply_cannon 111 7.7 0.058 0.164 51.546 56.078 density_matrix_trs4 2 5.0 0.002 0.005 53.201 53.305 multiply_cannon_loop 111 8.7 0.115 0.126 46.581 49.636 ls_scf_init_scf 1 4.0 0.001 0.003 33.020 33.031 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.663 31.722 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.139 29.150 mp_waitall_1 6369 11.0 23.114 29.066 23.114 29.066 multiply_cannon_multrec 1332 9.7 14.168 16.739 21.999 24.764 make_m2s 222 7.7 0.007 0.008 21.473 22.869 make_images 222 8.7 3.132 3.584 21.423 22.822 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.185 17.139 make_images_data 222 9.7 0.004 0.004 12.084 13.766 hybrid_alltoall_any 227 10.6 0.796 3.780 11.445 13.253 dbcsr_mm_accdrv_process 3641 10.4 0.227 0.409 7.466 8.972 dbcsr_mm_accdrv_process_sort 3641 11.4 7.089 8.564 7.089 8.564 mp_sum_l 807 5.4 4.246 8.230 4.246 8.230 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.225 6.557 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.094 6.106 multiply_cannon_sync_h2d 1332 9.7 5.488 6.087 5.488 6.087 mp_irecv_dv 3229 10.9 2.072 6.030 2.072 6.030 arnoldi_extremal 4 6.8 0.000 0.003 5.523 5.534 arnoldi_normal_ev 4 7.8 0.003 0.014 5.523 5.534 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.673 5.335 build_subspace 16 8.4 0.018 0.026 5.151 5.162 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.593 4.803 calculate_norms 2376 9.8 4.190 4.508 4.190 4.508 mp_allgather_i34 111 8.7 2.092 4.236 2.092 4.236 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.725 4.070 dbcsr_matrix_vector_mult_local 304 10.0 3.192 3.696 3.194 3.698 dbcsr_sort_data 658 11.4 3.092 3.416 3.092 3.416 ls_scf_post 1 4.0 0.000 0.001 3.333 3.338 dbcsr_special_finalize 555 9.7 0.006 0.007 2.841 3.193 dbcsr_merge_single_wm 555 10.7 0.537 0.658 2.833 3.185 ls_scf_dm_to_ks 2 5.0 0.000 0.004 3.121 3.181 ls_scf_store_result 1 5.0 0.000 0.000 2.985 3.050 dbcsr_data_release 10477 10.7 1.590 2.413 1.590 2.413 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.108 2.118 rebuild_ks_matrix 3 7.3 0.000 0.000 2.085 2.095 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.020 2.085 2.094 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.991 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.409000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 4.632961E+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 0.042 0.056 99.895 99.896 qs_energies 1 2.0 0.000 0.000 99.072 99.077 ls_scf 1 3.0 0.000 0.000 97.130 97.140 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.208 78.418 ls_scf_main 1 4.0 0.000 0.000 62.585 62.585 multiply_cannon 111 7.7 0.087 0.157 55.279 60.864 density_matrix_trs4 2 5.0 0.002 0.003 55.257 55.347 multiply_cannon_loop 111 8.7 0.069 0.077 50.892 52.487 mp_waitall_1 5436 11.0 27.142 32.690 27.142 32.690 ls_scf_init_scf 1 4.0 0.000 0.000 30.958 30.964 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.529 29.602 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.349 27.360 multiply_cannon_multrec 444 9.7 13.865 16.410 20.863 23.164 make_m2s 222 7.7 0.004 0.005 18.137 20.507 make_images 222 8.7 3.712 4.414 18.076 20.446 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.409 16.903 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.238 14.147 make_images_data 222 9.7 0.003 0.004 10.289 12.679 hybrid_alltoall_any 227 10.6 0.783 3.739 10.129 12.566 dbcsr_mm_accdrv_process 3003 10.4 0.175 0.346 6.702 7.852 multiply_cannon_sync_h2d 444 9.7 6.518 7.749 6.518 7.749 dbcsr_mm_accdrv_process_sort 3003 11.4 6.387 7.502 6.387 7.502 mp_allgather_i34 111 8.7 2.621 7.021 2.621 7.021 arnoldi_extremal 4 6.8 0.000 0.000 5.884 5.896 arnoldi_normal_ev 4 7.8 0.001 0.004 5.884 5.896 build_subspace 16 8.4 0.015 0.020 5.497 5.505 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.575 4.694 mp_sum_l 807 5.4 2.834 4.607 2.834 4.607 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.217 4.428 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.680 4.393 mp_irecv_dv 1241 11.2 1.663 4.360 1.663 4.360 dbcsr_matrix_vector_mult_local 304 10.0 3.682 4.165 3.685 4.167 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.719 3.802 make_images_sizes 222 9.7 0.000 0.000 1.209 3.776 mp_alltoall_i44 222 10.7 1.209 3.776 1.209 3.776 calculate_norms 792 9.8 3.541 3.676 3.541 3.676 ls_scf_post 1 4.0 0.000 0.000 3.587 3.591 ls_scf_store_result 1 5.0 0.000 0.000 3.360 3.412 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.914 3.328 dbcsr_finalize 304 7.8 0.062 0.078 2.202 2.273 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.267 2.268 rebuild_ks_matrix 3 7.3 0.000 0.000 2.234 2.235 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.234 2.235 dbcsr_merge_all 275 8.9 0.472 0.523 2.051 2.107 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.896000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3681.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0ea91c6b73893ebcd66acc6836a089d1c601130e_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 8.706761E+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 0.087 0.101 108.725 108.725 qs_energies 1 2.0 0.000 0.000 107.292 107.307 ls_scf 1 3.0 0.000 0.000 104.370 104.384 dbcsr_multiply_generic 111 6.7 0.023 0.026 77.613 77.706 ls_scf_main 1 4.0 0.000 0.000 66.285 66.286 density_matrix_trs4 2 5.0 0.002 0.003 56.982 57.044 multiply_cannon 111 7.7 0.143 0.216 49.878 51.478 multiply_cannon_loop 111 8.7 0.067 0.070 46.517 47.654 ls_scf_init_scf 1 4.0 0.000 0.000 34.398 34.399 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.708 32.726 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.875 29.883 mp_waitall_1 4527 11.1 22.605 26.142 22.605 26.142 make_m2s 222 7.7 0.005 0.005 24.100 24.989 make_images 222 8.7 4.567 4.953 23.994 24.882 multiply_cannon_multrec 444 9.7 17.846 18.660 22.423 23.233 hybrid_alltoall_any 227 10.6 1.658 3.622 13.151 16.048 make_images_data 222 9.7 0.003 0.003 13.367 15.692 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.647 11.310 multiply_cannon_sync_h2d 444 9.7 8.846 8.898 8.846 8.898 arnoldi_extremal 4 6.8 0.000 0.000 7.474 7.484 arnoldi_normal_ev 4 7.8 0.002 0.008 7.474 7.484 build_subspace 16 8.4 0.026 0.036 6.933 6.945 dbcsr_matrix_vector_mult 304 9.0 0.016 0.033 5.478 5.621 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.248 5.339 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.024 5.265 dbcsr_matrix_vector_mult_local 304 10.0 4.971 5.259 4.974 5.261 dbcsr_mm_accdrv_process 1814 10.4 0.230 0.317 4.411 4.535 dbcsr_mm_accdrv_process_sort 1814 11.4 4.112 4.240 4.112 4.240 ls_scf_post 1 4.0 0.000 0.000 3.686 3.700 make_images_sizes 222 9.7 0.000 0.000 1.432 3.506 mp_alltoall_i44 222 10.7 1.432 3.506 1.432 3.506 ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.445 calculate_norms 792 9.8 3.242 3.284 3.242 3.284 dbcsr_finalize 304 7.8 0.082 0.090 3.085 3.169 mp_allgather_i34 111 8.7 1.002 3.047 1.002 3.047 dbcsr_merge_all 275 8.9 0.891 0.914 2.872 2.950 qs_energies_init_hamiltonians 1 3.0 0.001 0.003 2.892 2.892 dbcsr_complete_redistribute 5 7.6 1.428 1.461 2.759 2.863 dbcsr_data_release 12724 10.6 2.320 2.826 2.320 2.826 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.621 2.622 rebuild_ks_matrix 3 7.3 0.000 0.000 2.555 2.556 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.555 2.556 matrix_ls_to_qs 2 6.0 0.000 0.000 2.400 2.520 dbcsr_sort_data 325 11.1 2.439 2.507 2.439 2.507 dbcsr_new_transposed 4 7.5 0.245 0.254 2.290 2.304 dbcsr_frobenius_norm 74 6.6 2.057 2.134 2.208 2.264 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.206 dbcsr_add_anytype 103 7.2 0.859 0.892 2.132 2.206 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.725000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6832.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 0ea91c6b73893ebcd66acc6836a089d1c601130e Summary: empty Status: OK