=== 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: 3b580084b3fdad7e3b92fe812ea749cecfaba215 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/01 job id: 48273092 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/02 job id: 48273094 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/03 job id: 48273099 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/04 job id: 48273103 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/05 job id: 48273105 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/06 job id: 48273107 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/07 job id: 48273109 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/08 job id: 48273112 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/09 job id: 48273115 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/10 job id: 48273118 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/11 job id: 48273119 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/12 job id: 48273120 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/13 job id: 48273121 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/14 job id: 48273122 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/15 job id: 48273123 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/16 job id: 48273124 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/17 job id: 48273125 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/18 job id: 48273126 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/19 job id: 48273127 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/20 job id: 48273128 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/21 job id: 48273129 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/22 job id: 48273131 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/23 job id: 48273132 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/24 job id: 48273133 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/25 job id: 48273135 --- 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/26 job id: 48273136 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/27 job id: 48273137 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.046 134.352 134.353 farming_run 1 2.0 133.831 133.835 134.312 134.315 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.502249E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 115.554 115.555 qs_energies 1 2.0 0.000 0.000 115.353 115.356 mp2_main 1 3.0 0.000 0.000 113.284 113.286 mp2_gpw_main 1 4.0 0.028 0.034 112.216 112.219 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.206 93.572 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 55.009 55.374 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.161 41.391 46.452 get_2c_integrals 1 6.0 0.008 0.009 37.225 38.023 integrate_v_rspace 273 8.0 0.437 0.453 24.729 29.618 pw_transfer 6555 10.6 0.378 0.399 27.474 27.888 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.088 26.479 grid_integrate_task_list 273 9.0 20.527 25.882 20.527 25.882 fft_wrap_pw1pw2_100 2178 12.4 1.194 1.376 23.601 23.996 compute_2c_integrals 1 7.0 0.002 0.003 19.714 19.715 compute_2c_integrals_loop_lm 1 8.0 0.008 0.014 18.935 19.444 mp2_eri_2c_integrate_gpw 1 9.0 2.359 2.423 18.927 19.430 rpa_ri_compute_en 1 5.0 0.034 0.037 18.892 19.066 cp_fm_cholesky_decompose 12 8.2 17.473 18.291 17.473 18.291 cholesky_decomp 1 7.0 0.000 0.000 16.355 17.176 fft3d_s 5443 13.4 16.194 16.537 16.216 16.558 ao_to_mo_and_store_B_mult_1 272 7.0 10.776 15.314 10.776 15.314 calculate_wavefunction 272 8.0 5.436 5.580 12.557 13.190 rpa_num_int 1 6.0 0.001 0.009 10.634 10.635 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.601 10.607 calc_mat_Q 8 8.0 0.000 0.000 9.471 9.559 contract_S_to_Q 8 9.0 0.000 0.000 8.893 8.983 calc_potential_gpw 544 9.5 0.005 0.006 8.285 8.738 parallel_gemm_fm 14 9.1 0.000 0.000 8.477 8.585 parallel_gemm_fm_cosma 14 10.1 8.477 8.585 8.477 8.585 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.244 8.563 potential_pw2rs 545 10.0 0.108 0.110 7.728 8.342 create_integ_mat 1 6.0 0.021 0.028 7.783 7.784 collocate_single_gaussian 272 10.0 0.040 0.042 7.509 7.774 array2fm 1 7.0 0.000 0.000 6.786 7.192 pw_scatter_s 2720 13.7 4.422 4.663 4.422 4.663 pw_gather_s 2722 13.2 3.863 4.173 3.863 4.173 array2fm_buffer_send 1 8.0 2.995 3.157 2.995 3.157 pw_poisson_solve 545 10.5 1.102 1.158 2.195 2.414 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.218852, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2818.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.041 422.302 422.303 farming_run 1 2.0 421.194 421.223 422.263 422.266 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.239835E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.037 218.289 218.289 qs_energies 1 2.0 0.001 0.011 218.037 218.049 scf_env_do_scf 1 3.0 0.000 0.000 115.536 115.537 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.606 114.613 rebuild_ks_matrix 4 6.0 0.000 0.000 114.605 114.611 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 114.605 114.611 hfx_ks_matrix 4 8.0 0.001 0.001 114.209 114.214 integrate_four_center 4 9.0 0.152 0.464 114.208 114.213 integrate_four_center_main 4 10.0 0.109 0.401 101.727 106.045 integrate_four_center_bin 267 11.0 101.618 105.769 101.618 105.769 mp2_main 1 3.0 0.001 0.013 102.205 102.218 mp2_gpw_main 1 4.0 0.050 0.112 101.348 101.361 init_scf_loop 1 4.0 0.000 0.000 97.100 97.100 mp2_ri_gpw_compute_in 1 5.0 0.070 0.122 74.374 75.491 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.004 53.972 55.086 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.157 41.600 46.536 integrate_v_rspace 95 8.0 0.395 0.567 27.993 32.746 pw_transfer 2240 10.6 0.144 0.170 29.912 30.405 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.932 29.321 mp2_ri_gpw_compute_en 1 5.0 0.065 0.142 26.777 28.370 grid_integrate_task_list 95 9.0 23.283 28.266 23.283 28.266 ao_to_mo_and_store_B_mult_1 91 7.0 10.692 27.301 10.692 27.301 fft_wrap_pw1pw2_100 730 12.4 1.264 1.442 26.632 26.962 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.895 24.983 24.994 get_2c_integrals 1 6.0 0.004 0.034 20.291 20.336 compute_2c_integrals 1 7.0 0.003 0.008 19.271 19.281 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.837 19.155 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.840 18.835 19.153 fft3d_s 1823 13.4 18.446 18.894 18.459 18.907 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.434 18.434 calculate_wavefunction 91 8.0 2.015 2.041 9.738 10.020 potential_pw2rs 186 10.0 0.033 0.035 8.624 9.218 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.608 8.728 9.137 mp2_ri_gpw_compute_en_comm 22 7.0 0.488 0.510 8.022 8.724 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.233 8.651 local_gemm 172 8.0 8.172 8.587 8.172 8.587 calc_potential_gpw 182 9.5 0.002 0.002 7.916 8.136 collocate_single_gaussian 91 10.0 0.018 0.039 7.868 8.123 mp_sync 37 10.5 4.468 7.296 4.468 7.296 mp_sendrecv_dm3 2068 8.0 6.080 6.789 6.080 6.789 integrate_four_center_load 4 10.0 0.000 0.000 6.765 6.770 hfx_load_balance 1 11.0 0.000 0.000 6.765 6.770 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.412 6.345 6.412 pw_gather_s 912 13.2 4.895 5.413 4.895 5.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.349878, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1498.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 452.763648E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.027 54.511 54.512 qs_mol_dyn_low 1 2.0 0.003 0.005 54.219 54.227 qs_forces 11 3.9 0.011 0.033 53.978 53.983 qs_energies 11 4.9 0.001 0.002 52.475 52.487 scf_env_do_scf 11 5.9 0.000 0.001 45.686 45.687 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.579 43.579 dbcsr_multiply_generic 2286 12.5 0.093 0.099 33.552 33.990 qs_scf_new_mos 108 7.5 0.000 0.001 33.195 33.505 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.195 33.505 ot_scf_mini 108 9.5 0.002 0.002 31.470 31.696 multiply_cannon 2286 13.5 0.188 0.199 26.487 28.098 multiply_cannon_loop 2286 14.5 1.836 1.950 25.803 27.438 velocity_verlet 10 3.0 0.001 0.002 26.779 26.781 ot_mini 108 10.5 0.001 0.001 18.765 19.018 qs_ot_get_derivative 108 11.5 0.001 0.002 15.771 15.952 mp_waitall_1 245248 16.5 8.637 14.409 8.637 14.409 multiply_cannon_metrocomm3 54864 15.5 0.074 0.082 6.249 12.821 multiply_cannon_multrec 54864 15.5 3.690 5.796 7.677 11.216 qs_ot_get_p 119 10.4 0.001 0.001 8.042 8.312 rebuild_ks_matrix 119 8.3 0.000 0.000 8.018 8.160 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.013 8.017 8.160 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.068 7.201 mp_sum_l 7287 12.8 5.024 6.535 5.024 6.535 multiply_cannon_sync_h2d 54864 15.5 5.188 6.108 5.188 6.108 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.533 5.974 dbcsr_mm_accdrv_process 76910 16.1 1.828 2.910 3.900 5.689 init_scf_run 11 5.9 0.000 0.001 5.500 5.501 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.500 5.500 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.185 5.226 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.928 5.031 sum_up_and_integrate 119 10.3 0.012 0.014 4.584 4.591 integrate_v_rspace 119 11.3 0.002 0.003 4.572 4.580 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.395 4.548 calculate_rho_elec 119 8.7 0.012 0.017 4.394 4.547 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.425 4.425 cp_fm_diag_elpa 50 13.0 0.000 0.001 4.211 4.211 cp_fm_redistribute_end 50 14.0 2.148 4.183 2.154 4.186 cp_fm_diag_elpa_base 50 14.0 2.026 4.084 2.030 4.092 calculate_first_density_matrix 1 7.0 0.000 0.001 3.173 3.178 multiply_cannon_metrocomm1 54864 15.5 0.058 0.064 1.674 3.136 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.924 3.110 apply_single 119 13.6 0.000 0.000 2.924 3.110 calculate_dm_sparse 119 9.5 0.000 0.001 2.948 3.095 jit_kernel_multiply 13 15.8 2.008 3.055 2.008 3.055 rs_pw_transfer 974 11.9 0.012 0.013 2.851 2.964 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.880 2.882 acc_transpose_blocks 54864 15.5 0.234 0.264 2.229 2.774 ot_diis_step 108 11.5 0.006 0.006 2.738 2.738 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.546 2.629 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.465 2.525 density_rs2pw 119 9.7 0.004 0.004 2.288 2.405 wfi_extrapolate 11 7.9 0.001 0.001 2.248 2.248 grid_integrate_task_list 119 12.3 2.013 2.124 2.013 2.124 init_scf_loop 11 6.9 0.000 0.000 2.091 2.091 mp_sum_d 4135 12.0 1.310 1.966 1.310 1.966 potential_pw2rs 119 12.3 0.004 0.004 1.924 1.943 pw_transfer 1439 11.6 0.052 0.056 1.784 1.861 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.708 1.786 make_m2s 4572 13.5 0.054 0.056 1.732 1.781 make_images 4572 14.5 0.133 0.138 1.650 1.699 mp_alltoall_d11v 2130 13.8 1.384 1.552 1.384 1.552 mp_waitany 12084 13.8 1.287 1.479 1.287 1.479 acc_transpose_blocks_sync 164592 16.5 1.208 1.465 1.208 1.465 fft3d_ps 1201 14.6 0.372 0.478 1.352 1.428 grid_collocate_task_list 119 9.7 1.351 1.426 1.351 1.426 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.378 1.402 fft_wrap_pw1pw2_140 487 13.2 0.183 0.202 1.318 1.393 mp_alltoall_i22 627 13.8 0.707 1.297 0.707 1.297 acc_transpose_blocks_kernels 54864 16.5 0.249 0.390 0.741 1.133 dbcsr_dot_sd 1205 11.9 0.049 0.061 0.730 1.102 parallel_gemm_fm 81 9.0 0.000 0.000 1.096 1.100 parallel_gemm_fm_cosma 81 10.0 1.096 1.100 1.096 1.100 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.512000, 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/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 490.266624E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 901744. 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 0.019 0.055 39.875 39.877 qs_mol_dyn_low 1 2.0 0.003 0.003 39.608 39.616 qs_forces 11 3.9 0.002 0.003 39.520 39.521 qs_energies 11 4.9 0.001 0.002 37.795 37.799 scf_env_do_scf 11 5.9 0.000 0.001 32.380 32.380 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.878 29.878 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.409 22.758 qs_scf_new_mos 108 7.5 0.001 0.001 20.674 20.900 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.673 20.899 ot_scf_mini 108 9.5 0.002 0.003 19.755 19.921 velocity_verlet 10 3.0 0.001 0.002 18.797 18.798 multiply_cannon 2286 13.5 0.209 0.218 17.244 18.685 multiply_cannon_loop 2286 14.5 1.193 1.256 16.056 17.500 ot_mini 108 10.5 0.001 0.001 12.250 12.480 mp_waitall_1 200699 16.5 5.705 11.004 5.705 11.004 qs_ot_get_derivative 108 11.5 0.005 0.033 9.891 10.059 multiply_cannon_metrocomm3 27432 15.5 0.073 0.077 4.135 9.725 multiply_cannon_multrec 27432 15.5 1.811 4.235 6.277 9.288 rebuild_ks_matrix 119 8.3 0.000 0.000 7.276 7.413 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.276 7.413 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.405 6.528 dbcsr_mm_accdrv_process 47894 16.0 3.572 6.150 4.386 6.515 qs_ot_get_p 119 10.4 0.001 0.001 4.596 4.814 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.727 4.637 init_scf_run 11 5.9 0.000 0.001 4.210 4.210 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.210 4.210 sum_up_and_integrate 119 10.3 0.024 0.028 4.181 4.189 integrate_v_rspace 119 11.3 0.002 0.003 4.157 4.166 mp_sum_l 7287 12.8 2.077 4.089 2.077 4.089 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.831 3.866 calculate_rho_elec 119 8.7 0.021 0.024 3.831 3.866 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.064 3.736 apply_single 119 13.6 0.000 0.000 3.063 3.736 rs_pw_transfer 974 11.9 0.010 0.011 2.572 3.065 make_m2s 4572 13.5 0.052 0.054 2.655 3.006 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.957 2.976 make_images 4572 14.5 0.206 0.247 2.567 2.921 calculate_first_density_matrix 1 7.0 0.000 0.000 2.670 2.671 density_rs2pw 119 9.7 0.004 0.004 2.095 2.604 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.555 2.555 init_scf_loop 11 6.9 0.000 0.000 2.482 2.482 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.331 2.418 ot_diis_step 108 11.5 0.011 0.011 2.313 2.314 multiply_cannon_sync_h2d 27432 15.5 1.692 2.276 1.692 2.276 cp_fm_diag_elpa 50 13.0 0.001 0.001 2.235 2.236 cp_fm_redistribute_end 50 14.0 1.133 2.210 1.136 2.213 calculate_dm_sparse 119 9.5 0.000 0.001 2.115 2.194 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.166 2.169 cp_fm_diag_elpa_base 50 14.0 1.045 2.120 1.073 2.155 acc_transpose_blocks 27432 15.5 0.117 0.126 1.714 2.115 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.970 2.012 pw_transfer 1439 11.6 0.065 0.070 1.923 1.950 potential_pw2rs 119 12.3 0.006 0.006 1.908 1.916 grid_integrate_task_list 119 12.3 1.829 1.912 1.829 1.912 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.831 1.862 jit_kernel_multiply 9 16.4 0.755 1.823 0.755 1.823 make_images_data 4572 15.5 0.048 0.054 1.275 1.662 prepare_preconditioner 11 7.9 0.000 0.000 1.541 1.567 make_preconditioner 11 8.9 0.000 0.000 1.541 1.567 hybrid_alltoall_any 4725 16.4 0.054 0.117 1.124 1.520 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.439 1.496 fft_wrap_pw1pw2_140 487 13.2 0.204 0.213 1.453 1.485 wfi_extrapolate 11 7.9 0.001 0.001 1.481 1.481 grid_collocate_task_list 119 9.7 1.280 1.428 1.280 1.428 fft3d_ps 1201 14.6 0.520 0.578 1.379 1.402 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.308 1.317 mp_alltoall_d11v 2130 13.8 1.184 1.268 1.184 1.268 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.196 1.245 mp_allgather_i34 2286 14.5 0.610 1.048 0.610 1.048 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.148 0.532 1.023 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.750 1.022 mp_waitany 5720 13.7 0.511 1.005 0.511 1.005 mp_sum_d 4135 12.0 0.527 0.997 0.527 0.997 acc_transpose_blocks_sync 82296 16.5 0.821 0.950 0.821 0.950 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.927 0.941 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.938 0.939 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.877000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=467.454545, yerr=1.157084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 522.952704E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 513563. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 33.521 33.522 qs_mol_dyn_low 1 2.0 0.003 0.003 33.279 33.286 qs_forces 11 3.9 0.005 0.007 33.214 33.219 qs_energies 11 4.9 0.001 0.002 31.606 31.611 scf_env_do_scf 11 5.9 0.000 0.001 26.469 26.469 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.019 24.020 dbcsr_multiply_generic 2286 12.5 0.094 0.096 17.479 17.580 velocity_verlet 10 3.0 0.001 0.002 15.771 15.773 qs_scf_new_mos 108 7.5 0.001 0.001 15.661 15.677 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.660 15.677 multiply_cannon 2286 13.5 0.194 0.195 14.149 14.937 ot_scf_mini 108 9.5 0.002 0.002 14.893 14.911 multiply_cannon_loop 2286 14.5 0.854 0.874 13.339 14.163 ot_mini 108 10.5 0.001 0.001 9.236 9.260 qs_ot_get_derivative 108 11.5 0.001 0.001 7.713 7.730 multiply_cannon_multrec 18288 15.5 1.874 2.846 7.343 7.623 rebuild_ks_matrix 119 8.3 0.000 0.000 6.470 6.488 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 6.469 6.488 dbcsr_mm_accdrv_process 38222 16.0 5.317 6.157 5.376 6.222 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.701 5.718 sum_up_and_integrate 119 10.3 0.031 0.032 4.031 4.036 integrate_v_rspace 119 11.3 0.002 0.003 4.000 4.009 init_scf_run 11 5.9 0.000 0.001 3.905 3.905 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.905 3.905 mp_waitall_1 158411 16.6 2.760 3.825 2.760 3.825 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.530 3.540 calculate_rho_elec 119 8.7 0.031 0.032 3.530 3.539 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.950 3.523 qs_ot_get_p 119 10.4 0.001 0.001 3.400 3.427 calculate_first_density_matrix 1 7.0 0.000 0.000 2.630 2.631 rs_pw_transfer 974 11.9 0.009 0.010 2.340 2.598 multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.527 2.493 init_scf_loop 11 6.9 0.000 0.000 2.433 2.435 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.007 2.370 apply_single 119 13.6 0.000 0.000 2.007 2.370 density_rs2pw 119 9.7 0.004 0.004 2.015 2.269 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.260 2.266 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.108 2.110 make_m2s 4572 13.5 0.044 0.045 1.860 1.999 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.956 1.957 pw_transfer 1439 11.6 0.065 0.070 1.930 1.942 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.910 1.923 make_images 4572 14.5 0.194 0.206 1.775 1.913 grid_integrate_task_list 119 12.3 1.803 1.905 1.803 1.905 calculate_dm_sparse 119 9.5 0.000 0.001 1.847 1.854 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.837 1.852 potential_pw2rs 119 12.3 0.007 0.008 1.776 1.782 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.755 1.766 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.704 1.714 cp_fm_diag_elpa_base 50 14.0 1.680 1.691 1.702 1.712 acc_transpose_blocks 18288 15.5 0.080 0.082 1.633 1.689 prepare_preconditioner 11 7.9 0.000 0.000 1.646 1.649 make_preconditioner 11 8.9 0.000 0.000 1.646 1.649 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.504 1.585 mp_sum_l 7287 12.8 1.082 1.510 1.082 1.510 ot_diis_step 108 11.5 0.011 0.011 1.503 1.503 fft_wrap_pw1pw2_140 487 13.2 0.255 0.261 1.463 1.476 grid_collocate_task_list 119 9.7 1.242 1.403 1.242 1.403 fft3d_ps 1201 14.6 0.531 0.554 1.321 1.337 wfi_extrapolate 11 7.9 0.001 0.001 1.220 1.220 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.179 1.185 multiply_cannon_sync_h2d 18288 15.5 1.045 1.155 1.045 1.155 qs_energies_init_hamiltonians 11 5.9 0.043 0.045 0.998 1.001 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.957 0.976 make_images_data 4572 15.5 0.047 0.051 0.805 0.949 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.696 0.882 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.838 0.842 acc_transpose_blocks_kernels 18288 16.5 0.218 0.225 0.794 0.805 acc_transpose_blocks_sync 54864 16.5 0.738 0.795 0.738 0.795 mp_alltoall_d11v 2130 13.8 0.675 0.789 0.675 0.789 mp_waitany 9880 13.7 0.520 0.776 0.520 0.776 rs_pw_transfer_RS2PW_140 130 11.5 0.117 0.120 0.507 0.756 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.677 0.736 mp_alltoall_z22v 1201 16.6 0.641 0.720 0.641 0.720 cp_fm_cholesky_invert 11 10.9 0.698 0.701 0.698 0.701 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.522000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.454545, yerr=2.189381 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.601344E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.162 38.042 38.111 qs_mol_dyn_low 1 2.0 0.003 0.004 37.678 37.713 qs_forces 11 3.9 0.003 0.006 37.618 37.621 qs_energies 11 4.9 0.005 0.015 35.872 35.878 scf_env_do_scf 11 5.9 0.001 0.002 30.667 30.668 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 27.118 27.118 dbcsr_multiply_generic 2286 12.5 0.100 0.108 20.219 20.313 velocity_verlet 10 3.0 0.002 0.002 19.060 19.062 qs_scf_new_mos 108 7.5 0.001 0.001 18.363 18.426 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.363 18.425 ot_scf_mini 108 9.5 0.003 0.005 17.324 17.380 multiply_cannon 2286 13.5 0.218 0.227 16.318 16.783 multiply_cannon_loop 2286 14.5 1.531 1.611 15.322 15.660 ot_mini 108 10.5 0.001 0.001 10.577 10.637 multiply_cannon_multrec 27432 15.5 2.462 3.162 9.019 9.396 qs_ot_get_derivative 108 11.5 0.001 0.001 8.713 8.767 dbcsr_mm_accdrv_process 47916 15.9 5.993 7.731 6.455 7.794 rebuild_ks_matrix 119 8.3 0.000 0.000 6.831 6.875 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.831 6.874 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.077 6.112 sum_up_and_integrate 119 10.3 0.035 0.038 3.959 3.966 qs_ot_get_p 119 10.4 0.001 0.001 3.857 3.939 integrate_v_rspace 119 11.3 0.003 0.003 3.924 3.932 init_scf_run 11 5.9 0.000 0.001 3.799 3.800 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.799 3.800 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.659 3.689 calculate_rho_elec 119 8.7 0.040 0.047 3.658 3.688 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.154 3.546 init_scf_loop 11 6.9 0.002 0.007 3.529 3.530 mp_waitall_1 137007 16.6 2.040 2.696 2.040 2.696 prepare_preconditioner 11 7.9 0.000 0.000 2.609 2.617 make_preconditioner 11 8.9 0.000 0.001 2.608 2.617 make_m2s 4572 13.5 0.054 0.056 2.418 2.557 acc_transpose_blocks 27432 15.5 0.122 0.124 2.442 2.543 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.208 2.535 make_images 4572 14.5 0.273 0.332 2.309 2.446 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.402 2.433 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.388 2.398 calculate_first_density_matrix 1 7.0 0.001 0.002 2.391 2.395 rs_pw_transfer 974 11.9 0.009 0.009 2.159 2.365 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.111 2.234 apply_single 119 13.6 0.000 0.000 2.111 2.234 calculate_dm_sparse 119 9.5 0.000 0.000 2.157 2.211 density_rs2pw 119 9.7 0.004 0.004 1.988 2.184 pw_transfer 1439 11.6 0.066 0.070 2.064 2.101 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.971 2.012 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.975 1.975 grid_integrate_task_list 119 12.3 1.814 1.900 1.814 1.900 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.883 1.885 ot_diis_step 108 11.5 0.012 0.012 1.822 1.823 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.699 1.714 potential_pw2rs 119 12.3 0.008 0.009 1.699 1.702 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.673 1.683 cp_fm_diag_elpa_base 50 14.0 1.635 1.651 1.670 1.680 fft_wrap_pw1pw2_140 487 13.2 0.291 0.305 1.616 1.659 acc_transpose_blocks_sync 82296 16.5 1.460 1.556 1.460 1.556 multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 0.850 1.470 fft3d_ps 1201 14.6 0.558 0.608 1.404 1.434 grid_collocate_task_list 119 9.7 1.249 1.372 1.249 1.372 mp_sum_l 7287 12.8 1.063 1.361 1.063 1.361 wfi_extrapolate 11 7.9 0.001 0.001 1.352 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.314 1.330 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.249 1.258 cp_fm_upper_to_full 72 14.2 0.819 1.164 0.819 1.164 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 1.121 1.122 dbcsr_complete_redistribute 329 12.2 0.132 0.162 0.818 1.092 make_images_data 4572 15.5 0.048 0.052 0.914 1.060 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.810 1.022 mp_alltoall_d11v 2130 13.8 0.856 1.008 0.856 1.008 jit_kernel_multiply 5 16.3 0.396 0.937 0.396 0.937 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.800 0.878 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.591 0.861 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.849 0.853 acc_transpose_blocks_kernels 27432 16.5 0.273 0.280 0.830 0.841 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.111000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.000000, yerr=3.104249 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 631.291904E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 30.062 30.063 qs_mol_dyn_low 1 2.0 0.003 0.003 29.518 29.885 qs_forces 11 3.9 0.002 0.002 29.436 29.437 qs_energies 11 4.9 0.001 0.001 27.697 27.700 scf_env_do_scf 11 5.9 0.000 0.001 22.970 22.970 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.360 20.361 velocity_verlet 10 3.0 0.002 0.002 15.377 15.380 dbcsr_multiply_generic 2286 12.5 0.091 0.097 13.323 13.388 qs_scf_new_mos 108 7.5 0.001 0.001 12.111 12.136 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.110 12.136 ot_scf_mini 108 9.5 0.002 0.002 11.386 11.409 multiply_cannon 2286 13.5 0.222 0.228 10.569 11.097 multiply_cannon_loop 2286 14.5 0.646 0.669 9.622 9.805 ot_mini 108 10.5 0.001 0.001 6.510 6.538 multiply_cannon_multrec 9144 15.5 1.668 1.867 5.959 6.214 rebuild_ks_matrix 119 8.3 0.000 0.000 6.077 6.097 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.077 6.096 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.405 5.422 qs_ot_get_derivative 108 11.5 0.001 0.001 5.196 5.221 dbcsr_mm_accdrv_process 12550 15.8 3.663 4.199 4.179 4.255 sum_up_and_integrate 119 10.3 0.037 0.041 3.720 3.724 integrate_v_rspace 119 11.3 0.003 0.003 3.682 3.688 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.581 3.589 calculate_rho_elec 119 8.7 0.060 0.061 3.581 3.588 init_scf_run 11 5.9 0.000 0.001 3.285 3.285 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.285 3.285 qs_ot_get_p 119 10.4 0.001 0.001 2.951 2.990 init_scf_loop 11 6.9 0.000 0.000 2.591 2.593 calculate_first_density_matrix 1 7.0 0.000 0.000 2.112 2.115 mp_waitall_1 115863 16.7 1.600 2.101 1.600 2.101 pw_transfer 1439 11.6 0.066 0.069 2.077 2.086 make_m2s 4572 13.5 0.034 0.035 1.915 2.061 density_rs2pw 119 9.7 0.004 0.004 1.885 2.036 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.983 1.995 make_images 4572 14.5 0.269 0.301 1.827 1.971 grid_integrate_task_list 119 12.3 1.871 1.932 1.871 1.932 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.898 1.902 rs_pw_transfer 974 11.9 0.008 0.008 1.741 1.886 prepare_preconditioner 11 7.9 0.000 0.000 1.814 1.818 make_preconditioner 11 8.9 0.000 0.000 1.814 1.817 calculate_dm_sparse 119 9.5 0.000 0.000 1.784 1.804 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.763 1.783 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.695 1.723 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.646 1.647 fft_wrap_pw1pw2_140 487 13.2 0.366 0.377 1.630 1.644 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.552 1.553 acc_transpose_blocks 9144 15.5 0.043 0.044 1.431 1.468 potential_pw2rs 119 12.3 0.010 0.011 1.436 1.440 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.421 1.432 grid_collocate_task_list 119 9.7 1.300 1.418 1.300 1.418 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.384 1.390 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.366 1.374 cp_fm_diag_elpa_base 50 14.0 1.336 1.355 1.364 1.372 fft3d_ps 1201 14.6 0.560 0.572 1.315 1.323 ot_diis_step 108 11.5 0.013 0.013 1.301 1.301 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.239 1.268 apply_single 119 13.6 0.000 0.000 1.239 1.268 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.229 1.230 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.157 1.162 wfi_extrapolate 11 7.9 0.001 0.001 1.119 1.119 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.822 1.046 jit_kernel_multiply 6 15.5 0.477 1.043 0.477 1.043 make_images_data 4572 15.5 0.042 0.046 0.854 1.024 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.920 cp_fm_cholesky_invert 11 10.9 0.911 0.913 0.911 0.913 mp_alltoall_d11v 2130 13.8 0.770 0.858 0.770 0.858 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.841 0.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.794 0.796 acc_transpose_blocks_sync 27432 16.5 0.726 0.760 0.726 0.760 mp_allgather_i34 2286 14.5 0.263 0.732 0.263 0.732 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.675 0.721 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 0.397 0.717 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.646 0.662 mp_alltoall_z22v 1201 16.6 0.629 0.659 0.629 0.659 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.063000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=599.272727, yerr=4.769046 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 775.053312E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.037 43.877 43.879 qs_mol_dyn_low 1 2.0 0.003 0.004 43.627 43.634 qs_forces 11 3.9 0.002 0.002 43.549 43.550 qs_energies 11 4.9 0.004 0.024 41.453 41.458 scf_env_do_scf 11 5.9 0.001 0.001 35.693 35.693 scf_env_do_scf_inner_loop 108 6.5 0.019 0.023 27.643 27.644 velocity_verlet 10 3.0 0.021 0.023 24.702 24.707 dbcsr_multiply_generic 2286 12.5 0.106 0.109 19.214 19.454 qs_scf_new_mos 108 7.5 0.001 0.001 17.589 17.684 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.588 17.683 ot_scf_mini 108 9.5 0.002 0.002 16.410 16.509 multiply_cannon 2286 13.5 0.300 0.308 15.112 16.119 multiply_cannon_loop 2286 14.5 0.865 0.887 13.808 14.857 ot_mini 108 10.5 0.001 0.001 9.934 10.048 multiply_cannon_multrec 9144 15.5 3.375 4.611 8.771 8.882 init_scf_loop 11 6.9 0.000 0.000 8.023 8.025 qs_ot_get_derivative 108 11.5 0.001 0.001 7.846 7.945 rebuild_ks_matrix 119 8.3 0.000 0.000 7.522 7.668 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.522 7.667 prepare_preconditioner 11 7.9 0.000 0.000 6.978 6.991 make_preconditioner 11 8.9 0.000 0.000 6.978 6.991 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.747 6.875 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.515 6.865 dbcsr_mm_accdrv_process 12550 15.8 4.441 5.804 5.258 6.529 cp_fm_upper_to_full 72 14.2 3.188 4.592 3.188 4.592 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.415 4.431 calculate_rho_elec 119 8.7 0.118 0.121 4.415 4.431 sum_up_and_integrate 119 10.3 0.064 0.066 4.143 4.149 integrate_v_rspace 119 11.3 0.004 0.004 4.078 4.086 init_scf_run 11 5.9 0.000 0.001 3.671 3.671 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.671 3.671 qs_ot_get_p 119 10.4 0.001 0.001 3.523 3.657 mp_waitall_1 94719 16.7 2.479 3.575 2.479 3.575 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.836 3.288 dbcsr_complete_redistribute 329 12.2 0.298 0.311 2.043 2.888 pw_transfer 1439 11.6 0.069 0.069 2.752 2.756 make_m2s 4572 13.5 0.037 0.038 2.477 2.660 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.653 2.658 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.288 2.578 apply_single 119 13.6 0.000 0.000 2.288 2.578 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.718 2.545 make_images 4572 14.5 0.353 0.384 2.357 2.540 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.369 2.347 density_rs2pw 119 9.7 0.004 0.004 2.282 2.303 calculate_dm_sparse 119 9.5 0.000 0.000 2.281 2.297 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.457 2.276 mp_alltoall_i22 627 13.8 1.438 2.263 1.438 2.263 fft_wrap_pw1pw2_140 487 13.2 0.619 0.626 2.227 2.234 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.119 2.169 calculate_first_density_matrix 1 7.0 0.000 0.000 2.133 2.136 grid_integrate_task_list 119 12.3 2.085 2.133 2.085 2.133 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.081 2.083 ot_diis_step 108 11.5 0.014 0.014 2.062 2.062 acc_transpose_blocks 9144 15.5 0.045 0.046 1.829 1.875 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.860 1.861 mp_sum_l 7287 12.8 1.072 1.832 1.072 1.832 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.777 1.778 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.712 1.712 fft3d_ps 1201 14.6 0.595 0.608 1.667 1.671 rs_pw_transfer 974 11.9 0.009 0.009 1.605 1.644 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.568 1.607 grid_collocate_task_list 119 9.7 1.527 1.546 1.527 1.546 cp_fm_cholesky_invert 11 10.9 1.514 1.519 1.514 1.519 potential_pw2rs 119 12.3 0.014 0.014 1.473 1.476 wfi_extrapolate 11 7.9 0.001 0.001 1.456 1.456 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.145 1.429 cp_fm_diag_elpa 50 13.0 0.001 0.001 1.413 1.413 cp_fm_diag_elpa_base 50 14.0 1.266 1.321 1.411 1.411 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.336 1.358 make_images_data 4572 15.5 0.046 0.049 1.100 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.268 1.277 mp_alltoall_d11v 2130 13.8 1.162 1.197 1.162 1.197 acc_transpose_blocks_sync 27432 16.5 1.103 1.137 1.103 1.137 qs_env_update_s_mstruct 11 6.9 0.003 0.006 1.105 1.128 jit_kernel_multiply 6 15.5 0.788 1.057 0.788 1.057 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.991 1.034 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.987 1.005 mp_alltoall_z22v 1201 16.6 0.935 0.954 0.935 0.954 qs_create_task_list 11 7.9 0.001 0.004 0.936 0.951 generate_qs_task_list 11 8.9 0.368 0.388 0.935 0.950 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.879000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=727.272727, yerr=16.679279 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 501.235712E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 670136. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 84.022 84.024 qs_mol_dyn_low 1 2.0 0.003 0.006 83.682 83.692 qs_forces 11 3.9 0.003 0.004 83.609 83.611 qs_energies 11 4.9 0.001 0.002 80.632 80.649 scf_env_do_scf 11 5.9 0.000 0.001 71.581 71.583 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.902 65.903 dbcsr_multiply_generic 2055 12.4 0.106 0.108 51.343 51.618 qs_scf_new_mos 99 7.5 0.001 0.001 47.919 48.070 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.918 48.070 ot_scf_mini 99 9.5 0.002 0.002 45.535 45.666 velocity_verlet 10 3.0 0.001 0.001 44.340 44.341 multiply_cannon 2055 13.4 0.181 0.186 42.738 43.472 multiply_cannon_loop 2055 14.4 1.817 1.854 41.748 42.473 ot_mini 99 10.5 0.001 0.001 26.919 27.036 qs_ot_get_derivative 99 11.5 0.001 0.001 20.140 20.246 multiply_cannon_multrec 49320 15.4 11.354 12.116 17.376 18.336 rebuild_ks_matrix 110 8.3 0.000 0.000 14.954 15.113 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.954 15.112 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.053 13.183 mp_waitall_1 220248 16.4 11.107 11.785 11.107 11.785 qs_ot_get_p 110 10.4 0.001 0.001 10.114 10.219 multiply_cannon_sync_h2d 49320 15.4 9.595 10.116 9.595 10.116 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.854 8.379 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.213 7.688 apply_single 110 13.6 0.000 0.001 7.213 7.688 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.595 7.681 sum_up_and_integrate 110 10.3 0.036 0.043 7.409 7.423 integrate_v_rspace 110 11.3 0.003 0.004 7.373 7.396 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.094 7.228 calculate_rho_elec 110 8.6 0.021 0.026 7.093 7.228 init_scf_run 11 5.9 0.000 0.001 6.963 6.963 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.963 6.963 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.855 6.892 ot_diis_step 99 11.5 0.006 0.006 6.578 6.578 dbcsr_mm_accdrv_process 87628 16.1 3.053 3.136 5.891 6.175 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.917 5.917 init_scf_loop 11 6.9 0.000 0.000 5.648 5.649 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.423 5.487 cp_fm_diag_elpa 48 13.0 0.001 0.002 5.308 5.332 cp_fm_diag_elpa_base 48 14.0 5.290 5.318 5.304 5.330 mp_sum_l 6594 12.7 4.069 4.923 4.069 4.923 rs_pw_transfer 902 11.9 0.011 0.013 4.164 4.873 density_rs2pw 110 9.6 0.004 0.005 3.800 4.450 make_m2s 4110 13.4 0.061 0.064 4.092 4.195 wfi_extrapolate 11 7.9 0.001 0.001 4.168 4.169 make_images 4110 14.4 0.177 0.188 3.996 4.102 calculate_dm_sparse 110 9.5 0.001 0.001 3.763 3.860 multiply_cannon_metrocomm1 49320 15.4 0.067 0.069 2.434 3.631 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.572 3.576 prepare_preconditioner 11 7.9 0.000 0.000 3.441 3.457 make_preconditioner 11 8.9 0.000 0.000 3.441 3.457 grid_integrate_task_list 110 12.3 3.261 3.457 3.261 3.457 pw_transfer 1331 11.6 0.055 0.067 3.352 3.454 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.263 3.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.209 3.267 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.200 3.262 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.219 3.258 potential_pw2rs 110 12.3 0.006 0.007 2.865 2.904 fft_wrap_pw1pw2_140 451 13.1 0.451 0.500 2.740 2.849 mp_alltoall_d11v 2046 13.8 2.176 2.792 2.176 2.792 acc_transpose_blocks 49320 15.4 0.219 0.225 2.598 2.650 calculate_first_density_matrix 1 7.0 0.000 0.000 2.636 2.648 jit_kernel_multiply 13 15.9 2.560 2.630 2.560 2.630 mp_waitany 14300 13.8 1.852 2.566 1.852 2.566 fft3d_ps 1111 14.6 0.791 0.879 2.459 2.537 grid_collocate_task_list 110 9.6 2.153 2.427 2.153 2.427 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.031 2.058 make_images_data 4110 15.4 0.044 0.048 1.834 1.970 mp_sum_d 3889 11.9 1.371 1.951 1.371 1.951 cp_fm_cholesky_invert 11 10.9 1.895 1.900 1.895 1.900 hybrid_alltoall_any 4261 16.3 0.084 0.485 1.587 1.826 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.024000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.545455, yerr=3.085557 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 593.727488E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3433654. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.075 73.612 73.614 qs_mol_dyn_low 1 2.0 0.003 0.004 73.243 73.255 qs_forces 11 3.9 0.005 0.014 73.137 73.138 qs_energies 11 4.9 0.002 0.005 69.678 69.685 scf_env_do_scf 11 5.9 0.001 0.001 60.812 60.815 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 52.256 52.257 dbcsr_multiply_generic 2055 12.4 0.120 0.137 38.995 39.328 velocity_verlet 10 3.0 0.001 0.001 38.638 38.640 qs_scf_new_mos 99 7.5 0.001 0.001 35.140 35.267 qs_scf_loop_do_ot 99 8.5 0.001 0.001 35.139 35.266 ot_scf_mini 99 9.5 0.003 0.004 33.404 33.535 multiply_cannon 2055 13.4 0.224 0.245 31.628 33.324 multiply_cannon_loop 2055 14.4 1.161 1.196 30.302 31.342 ot_mini 99 10.5 0.001 0.001 19.230 19.378 multiply_cannon_multrec 24660 15.4 6.916 8.323 13.958 15.328 rebuild_ks_matrix 110 8.3 0.000 0.000 14.276 14.394 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.276 14.394 qs_ot_get_derivative 99 11.5 0.001 0.001 13.350 13.484 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.551 12.657 mp_waitall_1 176588 16.5 8.165 10.948 8.165 10.948 multiply_cannon_metrocomm3 24660 15.4 0.073 0.077 5.481 8.832 init_scf_loop 11 6.9 0.002 0.006 8.510 8.512 qs_ot_get_p 110 10.4 0.001 0.001 7.394 7.589 multiply_cannon_sync_h2d 24660 15.4 6.295 7.348 6.295 7.348 dbcsr_mm_accdrv_process 52282 16.1 5.526 6.475 6.876 7.213 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.488 7.068 apply_single 110 13.6 0.000 0.001 6.488 7.068 sum_up_and_integrate 110 10.3 0.052 0.059 7.008 7.021 integrate_v_rspace 110 11.3 0.003 0.004 6.956 6.971 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.646 6.656 calculate_rho_elec 110 8.6 0.040 0.047 6.645 6.655 init_scf_run 11 5.9 0.000 0.001 6.387 6.387 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.386 6.387 prepare_preconditioner 11 7.9 0.000 0.000 6.362 6.380 make_preconditioner 11 8.9 0.001 0.004 6.362 6.380 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.892 6.064 ot_diis_step 99 11.5 0.010 0.010 5.803 5.804 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.940 5.645 qs_ot_p2m_diag 48 11.0 0.029 0.044 5.257 5.284 make_m2s 4110 13.4 0.057 0.059 4.620 5.028 make_images 4110 14.4 0.409 0.467 4.511 4.914 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.757 4.758 density_rs2pw 110 9.6 0.004 0.005 3.681 4.233 pw_transfer 1331 11.6 0.067 0.074 4.011 4.172 cp_fm_diag_elpa 48 13.0 0.001 0.001 4.114 4.127 cp_fm_diag_elpa_base 48 14.0 4.062 4.077 4.110 4.123 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.904 4.066 rs_pw_transfer 902 11.9 0.012 0.014 3.356 3.943 wfi_extrapolate 11 7.9 0.001 0.001 3.686 3.686 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.578 3.651 fft_wrap_pw1pw2_140 451 13.1 0.523 0.540 3.233 3.396 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.367 3.370 grid_integrate_task_list 110 12.3 3.154 3.349 3.154 3.349 cp_fm_cholesky_invert 11 10.9 3.111 3.119 3.111 3.119 calculate_dm_sparse 110 9.5 0.001 0.001 3.046 3.082 fft3d_ps 1111 14.6 1.111 1.339 2.873 3.051 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.999 3.039 mp_sum_l 6594 12.7 2.129 2.977 2.129 2.977 make_images_data 4110 15.4 0.049 0.054 2.438 2.888 hybrid_alltoall_any 4261 16.3 0.108 0.456 2.133 2.819 potential_pw2rs 110 12.3 0.008 0.009 2.714 2.739 calculate_first_density_matrix 1 7.0 0.001 0.003 2.591 2.594 grid_collocate_task_list 110 9.6 2.096 2.538 2.096 2.538 mp_alltoall_d11v 2046 13.8 2.030 2.283 2.030 2.283 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.092 2.110 acc_transpose_blocks 24660 15.4 0.119 0.124 1.990 2.019 multiply_cannon_metrocomm4 22605 15.4 0.079 0.085 0.788 1.975 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.937 1.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.894 1.909 mp_waitany 10164 13.8 1.348 1.886 1.348 1.886 mp_irecv_dv 57340 16.2 0.659 1.753 0.659 1.753 jit_kernel_multiply 9 16.4 0.984 1.746 0.984 1.746 mp_allgather_i34 2055 14.4 0.634 1.676 0.634 1.676 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.225 1.040 1.622 mp_alltoall_z22v 1111 16.6 1.497 1.587 1.497 1.587 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.557 1.569 dbcsr_complete_redistribute 325 12.2 0.238 0.294 1.288 1.558 cp_fm_cholesky_decompose 22 10.9 1.528 1.534 1.528 1.534 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.495 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=73.614000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.727273, yerr=7.828746 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 666.275840E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.082 62.055 62.075 qs_mol_dyn_low 1 2.0 0.003 0.004 61.681 61.701 qs_forces 11 3.9 0.004 0.009 61.613 61.614 qs_energies 11 4.9 0.005 0.008 58.327 58.332 scf_env_do_scf 11 5.9 0.001 0.001 50.196 50.197 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.394 41.395 velocity_verlet 10 3.0 0.001 0.002 33.553 33.554 dbcsr_multiply_generic 2055 12.4 0.108 0.112 29.248 29.640 qs_scf_new_mos 99 7.5 0.001 0.001 25.960 26.072 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.959 26.072 ot_scf_mini 99 9.5 0.002 0.003 24.697 24.827 multiply_cannon 2055 13.4 0.212 0.224 22.636 23.849 multiply_cannon_loop 2055 14.4 0.812 0.864 21.400 22.458 ot_mini 99 10.5 0.001 0.001 14.083 14.215 rebuild_ks_matrix 110 8.3 0.000 0.000 12.642 12.837 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.642 12.837 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.115 11.293 multiply_cannon_multrec 16440 15.4 3.596 4.678 9.779 10.743 mp_waitall_1 139946 16.5 7.304 10.293 7.304 10.293 qs_ot_get_derivative 99 11.5 0.001 0.001 9.543 9.670 init_scf_loop 11 6.9 0.001 0.006 8.761 8.762 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.532 7.283 prepare_preconditioner 11 7.9 0.000 0.001 6.939 6.957 make_preconditioner 11 8.9 0.000 0.001 6.938 6.957 sum_up_and_integrate 110 10.3 0.059 0.061 6.719 6.736 integrate_v_rspace 110 11.3 0.003 0.003 6.659 6.677 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.254 6.612 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.238 6.250 calculate_rho_elec 110 8.6 0.059 0.059 6.238 6.250 dbcsr_mm_accdrv_process 34862 16.1 5.398 5.718 6.030 6.134 qs_ot_get_p 110 10.4 0.001 0.001 5.714 5.898 init_scf_run 11 5.9 0.000 0.001 5.640 5.640 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.640 5.640 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.032 5.495 apply_single 110 13.6 0.000 0.000 5.032 5.495 make_m2s 4110 13.4 0.050 0.052 4.352 4.738 make_images 4110 14.4 0.400 0.523 4.237 4.622 density_rs2pw 110 9.6 0.004 0.005 3.291 4.559 ot_diis_step 99 11.5 0.011 0.011 4.505 4.505 rs_pw_transfer 902 11.9 0.010 0.011 2.902 4.167 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.996 4.004 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.249 3.923 multiply_cannon_sync_h2d 16440 15.4 3.167 3.884 3.167 3.884 pw_transfer 1331 11.6 0.066 0.073 3.784 3.795 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.677 3.692 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.607 3.607 grid_integrate_task_list 110 12.3 3.174 3.370 3.174 3.370 fft_wrap_pw1pw2_140 451 13.1 0.642 0.648 3.140 3.154 wfi_extrapolate 11 7.9 0.001 0.001 3.055 3.055 cp_fm_diag_elpa 48 13.0 0.001 0.001 3.019 3.027 cp_fm_diag_elpa_base 48 14.0 2.950 2.982 3.016 3.025 make_images_data 4110 15.4 0.045 0.049 2.486 2.961 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.855 2.857 hybrid_alltoall_any 4261 16.3 0.110 0.384 2.178 2.846 cp_fm_cholesky_invert 11 10.9 2.753 2.759 2.753 2.759 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.552 2.625 mp_waitany 17072 13.8 1.260 2.591 1.260 2.591 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.518 2.587 multiply_cannon_metrocomm4 14385 15.4 0.047 0.052 0.894 2.576 calculate_dm_sparse 110 9.5 0.001 0.001 2.537 2.571 grid_collocate_task_list 110 9.6 2.126 2.526 2.126 2.526 fft3d_ps 1111 14.6 1.094 1.104 2.494 2.503 calculate_first_density_matrix 1 7.0 0.002 0.016 2.457 2.459 mp_irecv_dv 48980 15.7 0.821 2.445 0.821 2.445 potential_pw2rs 110 12.3 0.011 0.011 2.404 2.413 mp_alltoall_d11v 2046 13.8 1.851 2.264 1.851 2.264 mp_sum_l 6594 12.7 1.650 2.208 1.650 2.208 rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.178 0.935 2.206 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.020 2.022 dbcsr_complete_redistribute 325 12.2 0.323 0.361 1.503 1.960 cp_fm_upper_to_full 70 14.2 1.381 1.763 1.381 1.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.724 1.742 mp_allgather_i34 2055 14.4 0.549 1.724 0.549 1.724 acc_transpose_blocks 16440 15.4 0.082 0.085 1.592 1.712 cp_fm_cholesky_decompose 22 10.9 1.634 1.648 1.634 1.648 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.375 1.493 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.463 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.986 1.428 rs_gather_matrices 110 12.3 0.232 0.258 1.003 1.347 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.321 1.328 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.075000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.545455, yerr=8.825208 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 731.897856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 67.250 67.251 qs_mol_dyn_low 1 2.0 0.003 0.004 66.981 66.992 qs_forces 11 3.9 0.003 0.003 66.819 66.819 qs_energies 11 4.9 0.001 0.002 63.181 63.185 scf_env_do_scf 11 5.9 0.000 0.001 54.846 54.849 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 43.090 43.091 velocity_verlet 10 3.0 0.024 0.099 37.964 37.966 dbcsr_multiply_generic 2055 12.4 0.113 0.119 30.919 31.198 qs_scf_new_mos 99 7.5 0.001 0.001 27.993 28.125 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.993 28.124 ot_scf_mini 99 9.5 0.002 0.003 26.294 26.391 multiply_cannon 2055 13.4 0.238 0.256 23.817 24.697 multiply_cannon_loop 2055 14.4 1.427 1.475 22.425 23.073 ot_mini 99 10.5 0.001 0.001 15.101 15.224 multiply_cannon_multrec 24660 15.4 4.074 6.731 13.012 14.244 rebuild_ks_matrix 110 8.3 0.000 0.000 12.311 12.417 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.311 12.416 init_scf_loop 11 6.9 0.000 0.000 11.716 11.717 qs_ot_get_derivative 99 11.5 0.001 0.001 10.911 11.016 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.835 10.931 prepare_preconditioner 11 7.9 0.000 0.000 9.903 9.921 make_preconditioner 11 8.9 0.000 0.000 9.903 9.921 dbcsr_mm_accdrv_process 52304 16.0 7.814 9.423 8.780 9.727 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.141 9.606 sum_up_and_integrate 110 10.3 0.068 0.070 6.568 6.580 integrate_v_rspace 110 11.3 0.003 0.003 6.500 6.516 mp_waitall_1 121746 16.5 4.417 6.394 4.417 6.394 qs_ot_get_p 110 10.4 0.001 0.001 6.040 6.190 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.168 6.179 calculate_rho_elec 110 8.6 0.078 0.082 6.167 6.179 make_m2s 4110 13.4 0.059 0.062 5.433 5.753 make_images 4110 14.4 0.578 0.700 5.292 5.608 init_scf_run 11 5.9 0.000 0.001 5.528 5.529 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.528 5.529 cp_fm_upper_to_full 70 14.2 3.359 4.868 3.359 4.868 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.048 4.197 apply_single 110 13.6 0.000 0.000 4.048 4.196 ot_diis_step 99 11.5 0.011 0.011 4.153 4.153 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.071 4.089 pw_transfer 1331 11.6 0.066 0.075 3.784 3.814 dbcsr_complete_redistribute 325 12.2 0.419 0.463 2.635 3.780 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.677 3.711 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.537 3.588 density_rs2pw 110 9.6 0.004 0.004 3.051 3.570 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.494 3.495 grid_integrate_task_list 110 12.3 3.273 3.471 3.273 3.471 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.400 3.456 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.117 3.252 multiply_cannon_metrocomm3 24660 15.4 0.039 0.040 1.530 3.220 fft_wrap_pw1pw2_140 451 13.1 0.671 0.694 3.155 3.192 hybrid_alltoall_any 4261 16.3 0.124 0.464 2.394 3.078 calculate_dm_sparse 110 9.5 0.001 0.001 3.000 3.041 wfi_extrapolate 11 7.9 0.001 0.001 3.033 3.033 make_images_data 4110 15.4 0.048 0.052 2.691 3.023 rs_pw_transfer 902 11.9 0.010 0.011 2.412 2.934 cp_fm_diag_elpa 48 13.0 0.001 0.002 2.924 2.933 cp_fm_diag_elpa_base 48 14.0 2.758 2.818 2.920 2.929 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.753 2.874 mp_alltoall_i22 605 13.7 1.664 2.824 1.664 2.824 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.803 2.804 cp_fm_cholesky_invert 11 10.9 2.677 2.685 2.677 2.685 multiply_cannon_sync_h2d 24660 15.4 2.398 2.585 2.398 2.585 acc_transpose_blocks 24660 15.4 0.114 0.117 2.458 2.538 grid_collocate_task_list 110 9.6 2.219 2.484 2.219 2.484 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.441 2.483 fft3d_ps 1111 14.6 1.084 1.119 2.434 2.447 calculate_first_density_matrix 1 7.0 0.000 0.000 2.389 2.392 qs_energies_init_hamiltonians 11 5.9 0.007 0.012 2.290 2.290 mp_alltoall_d11v 2046 13.8 1.794 2.265 1.794 2.265 potential_pw2rs 110 12.3 0.012 0.013 2.199 2.210 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.838 1.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.716 1.725 cp_fm_cholesky_decompose 22 10.9 1.673 1.716 1.673 1.716 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.706 mp_sum_l 6594 12.7 0.982 1.661 0.982 1.661 mp_waitany 13376 13.8 1.073 1.568 1.073 1.568 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.545 1.560 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.850 1.555 acc_transpose_blocks_sync 73980 16.4 1.434 1.505 1.434 1.505 jit_kernel_multiply 8 15.8 0.618 1.495 0.618 1.495 mp_irecv_dv 62702 16.1 0.747 1.474 0.747 1.474 rs_gather_matrices 110 12.3 0.265 0.293 0.947 1.355 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.251000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.181818, yerr=7.517473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 844.124160E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 56.081 56.081 qs_mol_dyn_low 1 2.0 0.003 0.003 55.848 55.856 qs_forces 11 3.9 0.003 0.003 55.759 55.759 qs_energies 11 4.9 0.017 0.050 52.052 52.056 scf_env_do_scf 11 5.9 0.000 0.001 43.773 43.774 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.925 35.926 velocity_verlet 10 3.0 0.002 0.003 31.645 31.649 dbcsr_multiply_generic 2055 12.4 0.104 0.109 23.299 23.439 qs_scf_new_mos 99 7.5 0.001 0.001 20.760 20.821 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.759 20.820 ot_scf_mini 99 9.5 0.002 0.002 19.505 19.561 multiply_cannon 2055 13.4 0.237 0.243 17.702 19.022 multiply_cannon_loop 2055 14.4 0.603 0.625 16.438 16.692 rebuild_ks_matrix 110 8.3 0.000 0.000 12.005 12.045 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.004 12.045 ot_mini 99 10.5 0.001 0.001 10.803 10.859 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.648 10.682 multiply_cannon_multrec 8220 15.4 3.138 4.376 7.569 8.631 init_scf_loop 11 6.9 0.000 0.000 7.802 7.803 mp_waitall_1 103326 16.6 5.934 7.565 5.934 7.565 qs_ot_get_derivative 99 11.5 0.001 0.001 7.057 7.115 sum_up_and_integrate 110 10.3 0.079 0.082 6.573 6.587 integrate_v_rspace 110 11.3 0.003 0.003 6.494 6.507 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.396 6.410 calculate_rho_elec 110 8.6 0.114 0.115 6.395 6.410 prepare_preconditioner 11 7.9 0.000 0.000 6.111 6.116 make_preconditioner 11 8.9 0.000 0.000 6.111 6.116 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.683 5.755 dbcsr_mm_accdrv_process 17442 15.9 3.122 4.155 4.290 5.225 init_scf_run 11 5.9 0.000 0.001 5.098 5.099 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.098 5.098 qs_ot_get_p 110 10.4 0.001 0.001 4.726 4.804 make_m2s 4110 13.4 0.038 0.039 4.247 4.497 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.092 4.472 make_images 4110 14.4 0.649 0.711 4.118 4.364 pw_transfer 1331 11.6 0.066 0.072 3.966 3.975 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.859 3.872 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.777 3.808 apply_single 110 13.6 0.000 0.000 3.776 3.808 ot_diis_step 99 11.5 0.012 0.012 3.724 3.724 grid_integrate_task_list 110 12.3 3.368 3.579 3.368 3.579 density_rs2pw 110 9.6 0.004 0.004 3.091 3.464 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.349 3.353 fft_wrap_pw1pw2_140 451 13.1 0.838 0.851 3.336 3.353 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.008 3.009 cp_fm_cholesky_invert 11 10.9 2.929 2.933 2.929 2.933 wfi_extrapolate 11 7.9 0.001 0.001 2.744 2.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.676 2.677 hybrid_alltoall_any 4261 16.3 0.201 0.866 2.243 2.664 rs_pw_transfer 902 11.9 0.010 0.010 2.245 2.650 make_images_data 4110 15.4 0.041 0.046 2.281 2.603 grid_collocate_task_list 110 9.6 2.316 2.573 2.316 2.573 calculate_dm_sparse 110 9.5 0.001 0.001 2.481 2.514 cp_fm_diag_elpa 48 13.0 0.001 0.001 2.492 2.499 cp_fm_diag_elpa_base 48 14.0 2.436 2.458 2.489 2.497 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.492 2.494 multiply_cannon_sync_h2d 8220 15.4 2.349 2.475 2.349 2.475 fft3d_ps 1111 14.6 1.132 1.148 2.397 2.409 calculate_first_density_matrix 1 7.0 0.000 0.000 2.254 2.256 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.135 2.155 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.097 2.143 potential_pw2rs 110 12.3 0.015 0.015 2.103 2.105 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.006 2.035 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 1.991 mp_alltoall_d11v 2046 13.8 1.657 1.901 1.657 1.901 cp_fm_cholesky_decompose 22 10.9 1.719 1.737 1.719 1.737 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.685 1.691 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.494 1.624 mp_waitany 9240 13.8 1.088 1.522 1.088 1.522 dbcsr_complete_redistribute 325 12.2 0.567 0.603 1.430 1.517 mp_allgather_i34 2055 14.4 0.437 1.514 0.437 1.514 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.432 1.441 acc_transpose_blocks 8220 15.4 0.041 0.041 1.405 1.438 jit_kernel_multiply 8 15.4 0.851 1.411 0.851 1.411 qs_create_task_list 11 7.9 0.000 0.001 1.217 1.325 generate_qs_task_list 11 8.9 0.374 0.442 1.216 1.324 multiply_cannon_metrocomm4 6165 15.4 0.018 0.020 0.477 1.254 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.802 1.216 mp_irecv_dv 24056 15.7 0.451 1.205 0.451 1.205 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.148 1.188 rs_gather_matrices 110 12.3 0.325 0.369 0.934 1.181 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.081000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=793.363636, yerr=10.490452 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 1.360703E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.066 89.463 89.475 qs_mol_dyn_low 1 2.0 0.003 0.003 89.081 89.102 qs_forces 11 3.9 0.003 0.003 89.002 89.003 qs_energies 11 4.9 0.002 0.004 84.769 84.770 scf_env_do_scf 11 5.9 0.001 0.001 74.597 74.598 velocity_verlet 10 3.0 0.011 0.021 56.975 56.982 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.907 45.908 dbcsr_multiply_generic 2055 12.4 0.119 0.124 30.001 30.151 init_scf_loop 11 6.9 0.000 0.000 28.619 28.620 qs_scf_new_mos 99 7.5 0.001 0.001 27.405 27.489 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.404 27.489 prepare_preconditioner 11 7.9 0.000 0.000 26.555 26.569 make_preconditioner 11 8.9 0.000 0.000 26.555 26.569 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.707 26.027 ot_scf_mini 99 9.5 0.002 0.002 25.591 25.675 multiply_cannon 2055 13.4 0.333 0.355 22.723 23.496 multiply_cannon_loop 2055 14.4 0.841 0.865 20.889 21.264 cp_fm_upper_to_full 70 14.2 12.843 18.410 12.843 18.410 ot_mini 99 10.5 0.001 0.001 14.415 14.493 rebuild_ks_matrix 110 8.3 0.000 0.000 14.337 14.424 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.337 14.423 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.965 13.043 dbcsr_complete_redistribute 325 12.2 1.009 1.023 7.392 10.561 multiply_cannon_multrec 8220 15.4 4.070 4.234 9.790 9.897 qs_ot_get_derivative 99 11.5 0.001 0.001 9.642 9.726 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.388 9.560 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.832 8.982 mp_waitall_1 84994 16.7 7.755 8.688 7.755 8.688 mp_alltoall_i22 605 13.7 5.464 8.624 5.464 8.624 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.805 7.844 calculate_rho_elec 110 8.6 0.225 0.226 7.805 7.844 sum_up_and_integrate 110 10.3 0.152 0.154 7.428 7.442 integrate_v_rspace 110 11.3 0.004 0.004 7.276 7.290 make_m2s 4110 13.4 0.043 0.044 5.435 5.951 qs_ot_get_p 110 10.4 0.001 0.001 5.834 5.927 init_scf_run 11 5.9 0.000 0.001 5.861 5.862 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.861 5.861 dbcsr_mm_accdrv_process 11614 15.7 3.891 4.130 5.573 5.785 make_images 4110 14.4 0.884 0.941 5.247 5.762 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.883 5.400 apply_single 110 13.6 0.000 0.000 4.883 5.400 cp_fm_cholesky_invert 11 10.9 5.366 5.371 5.366 5.371 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.974 5.254 pw_transfer 1331 11.6 0.075 0.076 5.058 5.066 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.940 4.948 ot_diis_step 99 11.5 0.015 0.016 4.755 4.755 fft_wrap_pw1pw2_140 451 13.1 1.342 1.349 4.306 4.315 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.179 4.188 density_rs2pw 110 9.6 0.004 0.004 3.755 3.839 grid_integrate_task_list 110 12.3 3.724 3.800 3.724 3.800 qs_energies_init_hamiltonians 11 5.9 0.017 0.021 3.701 3.704 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.650 3.650 hybrid_alltoall_any 4261 16.3 0.264 0.566 2.881 3.633 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.066 3.540 make_images_data 4110 15.4 0.045 0.048 2.877 3.540 wfi_extrapolate 11 7.9 0.001 0.001 3.388 3.388 calculate_dm_sparse 110 9.5 0.001 0.001 3.208 3.235 multiply_cannon_sync_h2d 8220 15.4 3.097 3.125 3.097 3.125 cp_fm_diag_elpa 48 13.0 0.010 0.018 3.050 3.050 cp_fm_diag_elpa_base 48 14.0 2.484 2.682 3.029 3.030 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.961 2.965 fft3d_ps 1111 14.6 1.299 1.310 2.860 2.871 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.712 2.756 grid_collocate_task_list 110 9.6 2.708 2.752 2.708 2.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.456 2.485 potential_pw2rs 110 12.3 0.021 0.021 2.440 2.448 rs_pw_transfer 902 11.9 0.010 0.010 2.323 2.382 calculate_first_density_matrix 1 7.0 0.000 0.000 2.350 2.352 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.183 2.237 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.201 mp_alltoall_d11v 2046 13.8 2.019 2.174 2.019 2.174 cp_fm_cholesky_decompose 22 10.9 1.976 1.993 1.976 1.993 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.969 1.978 qs_create_task_list 11 7.9 0.001 0.001 1.886 1.936 generate_qs_task_list 11 8.9 0.732 0.783 1.885 1.936 acc_transpose_blocks 8220 15.4 0.042 0.043 1.819 1.871 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.776 1.822 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.475000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1241.272727, yerr=34.774837 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.067200E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2874145. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.029 211.083 211.085 qs_mol_dyn_low 1 2.0 0.003 0.004 210.577 210.591 qs_forces 11 3.9 0.005 0.005 210.483 210.484 qs_energies 11 4.9 0.001 0.002 204.763 204.786 scf_env_do_scf 11 5.9 0.001 0.001 188.051 188.055 scf_env_do_scf_inner_loop 117 6.6 0.005 0.013 166.793 166.794 velocity_verlet 10 3.0 0.005 0.017 126.870 126.871 dbcsr_multiply_generic 2507 12.6 0.180 0.184 126.003 126.534 qs_scf_new_mos 117 7.6 0.001 0.001 125.767 126.003 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.766 126.003 ot_scf_mini 117 9.6 0.003 0.003 119.031 119.329 multiply_cannon 2507 13.6 0.238 0.246 101.563 102.957 multiply_cannon_loop 2507 14.6 2.421 2.483 99.269 100.626 ot_mini 117 10.6 0.001 0.001 66.473 66.759 multiply_cannon_multrec 60168 15.6 31.751 33.287 41.470 43.314 qs_ot_get_derivative 117 11.6 0.001 0.001 41.582 41.826 rebuild_ks_matrix 128 8.3 0.001 0.001 34.291 34.540 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.290 34.539 mp_waitall_1 267128 16.5 29.008 32.239 29.008 32.239 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.755 31.001 qs_ot_get_p 128 10.4 0.001 0.001 30.222 30.483 multiply_cannon_sync_h2d 60168 15.6 26.345 28.303 26.345 28.303 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.334 25.212 apply_single 128 13.6 0.001 0.001 24.333 25.212 ot_diis_step 117 11.6 0.008 0.008 24.610 24.611 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.535 23.600 init_scf_loop 11 6.9 0.000 0.001 21.181 21.182 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.701 20.703 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.653 19.860 multiply_cannon_metrocomm3 60168 15.6 0.119 0.124 15.907 17.694 cp_fm_diag_elpa 83 13.4 0.001 0.001 17.630 17.668 cp_fm_diag_elpa_base 83 14.4 17.553 17.592 17.625 17.665 prepare_preconditioner 11 7.9 0.000 0.000 16.559 16.604 make_preconditioner 11 8.9 0.000 0.000 16.559 16.604 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.783 15.988 make_m2s 5014 13.6 0.104 0.111 14.146 14.620 sum_up_and_integrate 128 10.3 0.089 0.108 14.583 14.597 integrate_v_rspace 128 11.3 0.004 0.004 14.494 14.511 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.286 14.465 calculate_rho_elec 128 8.7 0.046 0.065 14.285 14.465 make_images 5014 14.6 0.399 0.418 13.964 14.449 init_scf_run 11 5.9 0.000 0.001 12.504 12.505 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.504 12.505 density_rs2pw 128 9.7 0.006 0.007 7.438 10.868 mp_sum_l 7950 12.9 9.034 10.540 9.034 10.540 dbcsr_mm_accdrv_process 124484 16.2 4.680 4.825 9.284 9.833 cp_fm_cholesky_invert 11 10.9 9.560 9.568 9.560 9.568 rs_pw_transfer 1046 11.9 0.016 0.019 6.083 9.472 wfi_extrapolate 11 7.9 0.001 0.001 9.293 9.293 calculate_dm_sparse 128 9.5 0.001 0.001 8.550 8.671 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.335 8.462 pw_transfer 1547 11.6 0.074 0.090 8.079 8.260 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.146 8.241 multiply_cannon_metrocomm1 60168 15.6 0.097 0.101 6.365 8.147 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.876 8.055 make_images_data 5014 15.6 0.069 0.074 6.907 7.918 grid_integrate_task_list 128 12.3 7.028 7.650 7.028 7.650 hybrid_alltoall_any 5200 16.5 0.296 2.280 6.061 7.303 fft_wrap_pw1pw2_140 523 13.2 1.271 1.314 6.804 6.983 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.679 6.690 mp_waitany 16020 13.9 2.749 6.244 2.749 6.244 mp_alltoall_d11v 2415 14.1 4.560 6.033 4.560 6.033 fft3d_ps 1291 14.7 2.147 2.788 5.644 5.977 grid_collocate_task_list 128 9.7 4.686 5.954 4.686 5.954 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.778 5.873 rs_pw_transfer_RS2PW_140 139 11.5 0.279 0.299 2.148 5.596 potential_pw2rs 128 12.3 0.009 0.011 4.849 4.885 cp_fm_cholesky_decompose 22 10.9 4.778 4.792 4.778 4.792 mp_sum_d 4465 12.1 3.502 4.305 3.502 4.305 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=211.085000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=5.526794 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 841.265152E+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 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 6285798. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 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 0.015 0.032 190.811 190.812 qs_mol_dyn_low 1 2.0 0.003 0.004 190.445 190.458 qs_forces 11 3.9 0.007 0.014 190.359 190.363 qs_energies 11 4.9 0.002 0.005 183.492 183.506 scf_env_do_scf 11 5.9 0.001 0.001 167.114 167.125 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 134.181 134.183 velocity_verlet 10 3.0 0.002 0.002 120.223 120.224 dbcsr_multiply_generic 2507 12.6 0.190 0.195 97.024 98.245 qs_scf_new_mos 117 7.6 0.001 0.001 94.372 94.894 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.371 94.893 ot_scf_mini 117 9.6 0.004 0.004 89.568 90.175 multiply_cannon 2507 13.6 0.504 0.571 76.813 81.635 multiply_cannon_loop 2507 14.6 1.563 1.636 73.911 76.704 ot_mini 117 10.6 0.001 0.001 50.266 50.827 mp_waitall_1 214728 16.6 23.931 37.096 23.931 37.096 multiply_cannon_multrec 30084 15.6 21.059 25.449 31.631 36.482 rebuild_ks_matrix 128 8.3 0.001 0.001 32.931 33.668 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 32.930 33.667 init_scf_loop 11 6.9 0.000 0.000 32.845 32.846 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.568 30.226 qs_ot_get_derivative 117 11.6 0.001 0.002 28.228 28.843 prepare_preconditioner 11 7.9 0.000 0.000 28.525 28.592 make_preconditioner 11 8.9 0.000 0.000 28.525 28.592 multiply_cannon_metrocomm3 30084 15.6 0.098 0.104 15.568 28.483 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.223 27.760 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.132 23.301 apply_single 128 13.6 0.001 0.001 22.132 23.300 qs_ot_get_p 128 10.4 0.001 0.001 21.464 22.143 ot_diis_step 117 11.6 0.015 0.015 21.865 21.868 multiply_cannon_sync_h2d 30084 15.6 18.061 20.416 18.061 20.416 cp_fm_cholesky_invert 11 10.9 16.697 16.710 16.697 16.710 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.542 16.577 make_m2s 5014 13.6 0.088 0.092 14.180 15.348 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.332 15.333 make_images 5014 14.6 1.180 1.385 13.972 15.141 sum_up_and_integrate 128 10.3 0.116 0.132 14.752 14.780 integrate_v_rspace 128 11.3 0.004 0.004 14.635 14.669 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.202 14.242 calculate_rho_elec 128 8.7 0.088 0.104 14.201 14.242 cp_fm_diag_elpa 83 13.4 0.001 0.002 12.159 12.197 cp_fm_diag_elpa_base 83 14.4 11.903 11.988 12.152 12.185 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.221 11.680 init_scf_run 11 5.9 0.000 0.001 11.559 11.561 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.559 11.560 multiply_cannon_metrocomm4 27577 15.6 0.108 0.123 3.828 11.006 mp_irecv_dv 69486 16.3 3.620 10.606 3.620 10.606 dbcsr_mm_accdrv_process 62242 16.2 5.381 6.215 10.017 10.558 density_rs2pw 128 9.7 0.007 0.008 7.481 9.924 make_images_data 5014 15.6 0.068 0.077 8.340 9.803 hybrid_alltoall_any 5200 16.5 0.356 1.587 7.046 9.382 pw_transfer 1547 11.6 0.086 0.096 8.815 8.864 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.589 8.639 wfi_extrapolate 11 7.9 0.001 0.001 8.365 8.365 rs_pw_transfer 1046 11.9 0.014 0.016 5.747 8.208 fft_wrap_pw1pw2_140 523 13.2 1.340 1.358 7.584 7.642 grid_integrate_task_list 128 12.3 7.165 7.546 7.165 7.546 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.266 7.062 cp_fm_cholesky_decompose 22 10.9 6.909 6.992 6.909 6.992 calculate_dm_sparse 128 9.5 0.001 0.001 6.461 6.626 mp_sum_l 7950 12.9 4.226 6.170 4.226 6.170 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.107 6.117 grid_collocate_task_list 128 9.7 4.785 5.956 4.785 5.956 fft3d_ps 1291 14.7 2.816 2.975 5.889 5.936 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.386 5.454 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.183 5.401 potential_pw2rs 128 12.3 0.015 0.017 4.978 5.006 mp_waitany 11748 13.9 2.494 4.985 2.494 4.985 mp_alltoall_d11v 2415 14.1 4.176 4.923 4.176 4.923 rs_pw_transfer_RS2PW_140 139 11.5 0.351 0.381 2.104 4.535 mp_allgather_i34 2507 14.6 1.422 4.443 1.422 4.443 dbcsr_complete_redistribute 395 12.7 0.781 0.887 3.171 4.029 mp_sum_d 4465 12.1 2.636 3.969 2.636 3.969 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.751 3.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.812000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.818182, yerr=2.208174 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 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 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 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 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 975.007744E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890532432 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57629. MP_Allreduce 11184 996. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.102 0.182 178.682 178.699 qs_mol_dyn_low 1 2.0 0.003 0.004 177.957 177.984 qs_forces 11 3.9 0.012 0.069 177.746 177.750 qs_energies 11 4.9 0.008 0.055 170.984 170.996 scf_env_do_scf 11 5.9 0.001 0.004 155.136 155.137 scf_env_do_scf_inner_loop 118 6.6 0.005 0.011 119.905 119.906 velocity_verlet 10 3.0 0.002 0.002 114.744 114.750 dbcsr_multiply_generic 2529 12.6 0.182 0.187 82.116 83.279 qs_scf_new_mos 118 7.6 0.001 0.001 80.980 81.338 qs_scf_loop_do_ot 118 8.6 0.001 0.002 80.979 81.338 ot_scf_mini 118 9.6 0.004 0.005 76.764 77.163 multiply_cannon 2529 13.6 0.511 0.533 62.508 66.813 multiply_cannon_loop 2529 14.6 1.135 1.195 59.659 62.462 ot_mini 118 10.6 0.001 0.001 42.884 43.273 init_scf_loop 11 6.9 0.001 0.006 35.129 35.130 mp_waitall_1 172006 16.6 24.820 34.636 24.820 34.636 rebuild_ks_matrix 129 8.3 0.001 0.001 31.122 31.610 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.020 31.122 31.610 prepare_preconditioner 11 7.9 0.000 0.001 31.086 31.144 make_preconditioner 11 8.9 0.000 0.001 31.085 31.144 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.628 30.053 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.019 28.466 multiply_cannon_multrec 20232 15.6 13.200 16.527 22.604 26.077 multiply_cannon_metrocomm3 20232 15.6 0.063 0.067 15.567 25.208 qs_ot_get_derivative 118 11.6 0.002 0.002 23.023 23.412 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.851 20.929 apply_single 129 13.6 0.001 0.001 19.851 20.928 ot_diis_step 118 11.6 0.018 0.018 19.750 19.750 qs_ot_get_p 129 10.4 0.001 0.001 19.193 19.626 make_m2s 5058 13.6 0.079 0.085 14.591 15.560 multiply_cannon_sync_h2d 20232 15.6 13.584 15.338 13.584 15.338 make_images 5058 14.6 1.164 1.263 14.359 15.329 qs_ot_p2m_diag 84 11.4 0.268 0.276 14.915 14.924 sum_up_and_integrate 129 10.3 0.134 0.145 14.821 14.850 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.735 14.768 calculate_rho_elec 129 8.7 0.131 0.146 14.734 14.767 integrate_v_rspace 129 11.3 0.004 0.005 14.686 14.719 cp_fm_cholesky_invert 11 10.9 14.477 14.486 14.477 14.486 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.836 13.837 cp_fm_diag_elpa 84 13.4 0.001 0.002 10.578 10.598 cp_fm_diag_elpa_base 84 14.4 10.158 10.329 10.573 10.593 init_scf_run 11 5.9 0.000 0.001 10.577 10.578 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.577 10.577 make_images_data 5058 15.6 0.064 0.074 8.695 10.078 multiply_cannon_metrocomm4 17703 15.6 0.066 0.078 3.523 9.680 density_rs2pw 129 9.7 0.006 0.007 7.343 9.628 hybrid_alltoall_any 5245 16.5 0.455 2.062 7.482 9.481 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.151 9.432 mp_irecv_dv 50659 16.2 3.395 9.421 3.395 9.421 pw_transfer 1559 11.6 0.086 0.104 9.043 9.149 dbcsr_mm_accdrv_process 41846 16.2 5.650 5.993 8.863 9.033 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.817 8.928 fft_wrap_pw1pw2_140 527 13.2 1.432 1.453 7.833 7.960 grid_integrate_task_list 129 12.3 7.342 7.878 7.342 7.878 rs_pw_transfer 1054 12.0 0.014 0.015 5.315 7.615 wfi_extrapolate 11 7.9 0.001 0.001 7.480 7.480 cp_fm_cholesky_decompose 22 10.9 7.387 7.424 7.387 7.424 cp_fm_upper_to_full 106 14.8 5.698 7.255 5.698 7.255 dbcsr_complete_redistribute 397 12.7 1.174 1.203 4.714 6.491 fft3d_ps 1301 14.7 2.766 3.003 5.906 5.995 grid_collocate_task_list 129 9.7 5.009 5.970 5.009 5.970 calculate_dm_sparse 129 9.5 0.001 0.001 5.864 5.943 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.418 5.421 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.528 5.302 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.611 5.252 mp_alltoall_d11v 2429 14.1 4.575 5.205 4.575 5.205 mp_waitany 11836 13.9 2.441 4.829 2.441 4.829 potential_pw2rs 129 12.3 0.020 0.022 4.805 4.820 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.514 4.677 mp_sum_l 8016 12.9 3.213 4.601 3.213 4.601 mp_allgather_i34 2529 14.6 1.336 4.367 1.336 4.367 rs_pw_transfer_RS2PW_140 140 11.5 0.331 0.352 1.980 4.264 transfer_fm_to_dbcsr 11 9.9 0.018 0.022 2.438 4.167 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.027 4.054 mp_alltoall_i22 720 14.1 1.964 3.849 1.964 3.849 qs_energies_init_hamiltonians 11 5.9 0.004 0.012 3.820 3.823 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.607 3.648 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.699000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=920.454545, yerr=16.019100 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 4.387745E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 6032640 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.3 marketing flops 145.662591E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.155465E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155504 MPI messages size (bytes): total size 2.039825E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.765312E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 323336 36533174272 131072 < size <= 4194304 723016 792311627776 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509574. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.065 192.413 192.415 qs_mol_dyn_low 1 2.0 0.003 0.004 191.944 191.956 qs_forces 11 3.9 0.007 0.009 191.839 191.845 qs_energies 11 4.9 0.006 0.034 184.606 184.615 scf_env_do_scf 11 5.9 0.001 0.001 167.484 167.490 velocity_verlet 10 3.0 0.002 0.003 127.629 127.632 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 120.661 120.662 qs_scf_new_mos 118 7.6 0.001 0.001 82.528 82.879 qs_scf_loop_do_ot 118 8.6 0.001 0.005 82.527 82.878 dbcsr_multiply_generic 2534 12.6 0.189 0.196 81.299 81.945 ot_scf_mini 118 9.6 0.003 0.005 77.905 78.240 multiply_cannon 2534 13.6 0.556 0.587 56.222 59.000 multiply_cannon_loop 2534 14.6 1.862 1.933 52.696 54.202 init_scf_loop 11 6.9 0.001 0.006 46.699 46.700 ot_mini 118 10.6 0.001 0.001 43.406 43.738 prepare_preconditioner 11 7.9 0.000 0.001 42.512 42.532 make_preconditioner 11 8.9 0.000 0.001 42.512 42.532 make_full_inverse_cholesky 11 9.9 0.012 0.022 36.013 41.035 multiply_cannon_multrec 30408 15.6 13.867 18.556 26.847 31.536 rebuild_ks_matrix 129 8.3 0.001 0.001 30.380 30.631 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 30.380 30.630 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.391 27.613 mp_waitall_1 149452 16.7 17.331 26.272 17.331 26.272 qs_ot_get_derivative 118 11.6 0.002 0.006 23.698 24.031 make_m2s 5068 13.6 0.095 0.099 20.567 21.178 make_images 5068 14.6 1.973 2.311 20.258 20.869 qs_ot_get_p 129 10.4 0.001 0.001 20.501 20.854 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.083 19.625 apply_single 129 13.6 0.001 0.001 19.083 19.625 ot_diis_step 118 11.6 0.018 0.019 19.582 19.583 cp_fm_upper_to_full 106 14.8 11.391 16.829 11.391 16.829 cp_fm_cholesky_invert 11 10.9 16.336 16.345 16.336 16.345 qs_ot_p2m_diag 84 11.4 0.346 0.395 16.203 16.255 sum_up_and_integrate 129 10.3 0.141 0.155 14.958 14.984 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.886 14.929 calculate_rho_elec 129 8.7 0.174 0.190 14.885 14.929 integrate_v_rspace 129 11.3 0.004 0.004 14.817 14.847 cp_dbcsr_syevd 84 12.4 0.005 0.006 14.751 14.753 multiply_cannon_metrocomm3 30408 15.6 0.051 0.054 6.364 14.575 dbcsr_complete_redistribute 397 12.7 1.513 1.626 9.278 13.065 dbcsr_mm_accdrv_process 62840 16.2 8.481 9.232 12.541 13.040 make_images_data 5068 15.6 0.067 0.073 10.984 12.160 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.882 11.647 cp_fm_diag_elpa 84 13.4 0.001 0.002 11.445 11.458 cp_fm_diag_elpa_base 84 14.4 10.462 10.797 11.438 11.453 multiply_cannon_sync_h2d 30408 15.6 10.573 11.371 10.573 11.371 init_scf_run 11 5.9 0.000 0.001 11.071 11.072 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.070 11.071 hybrid_alltoall_any 5255 16.5 0.537 2.237 9.791 11.035 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 10.064 10.301 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.476 10.185 mp_alltoall_i22 720 14.1 5.609 9.520 5.609 9.520 pw_transfer 1559 11.6 0.088 0.103 9.387 9.457 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.159 9.235 density_rs2pw 129 9.7 0.006 0.006 7.184 8.704 fft_wrap_pw1pw2_140 527 13.2 1.579 1.620 8.129 8.208 grid_integrate_task_list 129 12.3 7.583 8.021 7.583 8.021 wfi_extrapolate 11 7.9 0.001 0.001 7.845 7.845 cp_fm_cholesky_decompose 22 10.9 7.566 7.651 7.566 7.651 multiply_cannon_metrocomm4 25340 15.6 0.084 0.095 2.761 7.299 mp_irecv_dv 76866 16.2 2.605 7.018 2.605 7.018 calculate_dm_sparse 129 9.5 0.001 0.001 6.328 6.403 rs_pw_transfer 1054 12.0 0.013 0.014 4.803 6.402 fft3d_ps 1301 14.7 2.849 2.926 6.048 6.104 grid_collocate_task_list 129 9.7 5.185 5.927 5.185 5.927 mp_alltoall_d11v 2429 14.1 5.196 5.862 5.196 5.862 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.550 5.619 potential_pw2rs 129 12.3 0.024 0.024 4.665 4.678 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.504 4.605 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.433 4.501 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 4.494 4.497 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.312 4.376 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=192.415000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.909091, yerr=15.687022 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/19/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 5.865089E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.544106E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58203. MP_Allreduce 11082 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.034 178.984 178.986 qs_mol_dyn_low 1 2.0 0.003 0.003 178.560 178.574 qs_forces 11 3.9 0.004 0.005 178.371 178.373 qs_energies 11 4.9 0.002 0.002 170.647 170.655 scf_env_do_scf 11 5.9 0.001 0.001 152.872 152.875 velocity_verlet 10 3.0 0.005 0.012 117.429 117.438 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 115.613 115.614 qs_scf_new_mos 117 7.6 0.001 0.001 75.896 76.000 qs_scf_loop_do_ot 117 8.6 0.001 0.001 75.895 75.999 dbcsr_multiply_generic 2507 12.6 0.181 0.193 73.804 74.256 ot_scf_mini 117 9.6 0.004 0.004 71.374 71.475 multiply_cannon 2507 13.6 0.557 0.594 53.896 57.457 multiply_cannon_loop 2507 14.6 0.803 0.843 50.837 51.668 ot_mini 117 10.6 0.001 0.001 38.748 38.838 init_scf_loop 11 6.9 0.000 0.000 37.104 37.106 prepare_preconditioner 11 7.9 0.000 0.000 33.106 33.130 make_preconditioner 11 8.9 0.000 0.000 33.106 33.130 mp_waitall_1 125778 16.7 25.847 32.077 25.847 32.077 make_full_inverse_cholesky 11 9.9 0.012 0.026 30.930 31.258 rebuild_ks_matrix 128 8.3 0.001 0.001 30.610 30.680 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 30.609 30.680 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.767 27.832 qs_ot_get_derivative 117 11.6 0.002 0.002 21.653 21.754 multiply_cannon_multrec 10028 15.6 10.386 14.240 17.961 20.898 qs_ot_get_p 128 10.4 0.001 0.001 19.660 19.766 multiply_cannon_metrocomm3 10028 15.6 0.026 0.028 12.431 19.584 cp_fm_cholesky_invert 11 10.9 18.988 18.995 18.988 18.995 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.062 17.217 apply_single 128 13.6 0.001 0.001 17.062 17.216 ot_diis_step 117 11.6 0.020 0.022 17.024 17.025 make_m2s 5014 13.6 0.065 0.069 15.663 16.516 make_images 5014 14.6 2.174 2.602 15.358 16.213 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.012 16.049 calculate_rho_elec 128 8.7 0.256 0.267 16.012 16.048 qs_ot_p2m_diag 83 11.4 0.495 0.500 15.552 15.567 sum_up_and_integrate 128 10.3 0.180 0.190 15.415 15.464 integrate_v_rspace 128 11.3 0.004 0.004 15.235 15.293 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.313 14.314 cp_fm_diag_elpa 83 13.4 0.026 0.064 11.306 11.318 cp_fm_diag_elpa_base 83 14.4 10.971 11.080 11.234 11.247 multiply_cannon_sync_h2d 10028 15.6 10.882 11.147 10.882 11.147 init_scf_run 11 5.9 0.000 0.001 10.831 10.831 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.830 10.831 make_images_data 5014 15.6 0.056 0.066 9.060 10.542 hybrid_alltoall_any 5200 16.5 0.844 3.784 8.789 10.287 pw_transfer 1547 11.6 0.086 0.095 10.010 10.039 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.785 9.821 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.606 8.672 fft_wrap_pw1pw2_140 523 13.2 1.922 1.956 8.521 8.554 cp_fm_cholesky_decompose 22 10.9 8.357 8.490 8.357 8.490 density_rs2pw 128 9.7 0.006 0.006 7.351 8.269 grid_integrate_task_list 128 12.3 7.733 8.168 7.733 8.168 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 5.032 8.120 dbcsr_mm_accdrv_process 20762 16.1 3.281 4.492 7.223 7.913 wfi_extrapolate 11 7.9 0.001 0.001 7.792 7.792 mp_alltoall_d11v 2415 14.1 5.460 6.561 5.460 6.561 calculate_dm_sparse 128 9.5 0.001 0.001 6.200 6.285 fft3d_ps 1291 14.7 2.764 2.843 6.247 6.283 grid_collocate_task_list 128 9.7 5.480 6.177 5.480 6.177 dbcsr_complete_redistribute 395 12.7 2.104 2.183 5.489 5.882 rs_pw_transfer 1046 11.9 0.012 0.013 4.454 5.384 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 5.372 5.373 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.251 5.278 mp_allgather_i34 2507 14.6 1.250 4.936 1.250 4.936 potential_pw2rs 128 12.3 0.026 0.026 4.684 4.699 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.106 4.164 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.552 3.928 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.591 3.910 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.842 3.894 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.761 3.773 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.673 3.709 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.546 3.637 multiply_cannon_metrocomm4 7521 15.6 0.026 0.028 1.748 3.616 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.986000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1446.545455, yerr=28.049838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 3.131261E+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 59814. MP_Allreduce 10965 1506. MP_Sync 86 MP_Alltoall 1700 36954426. 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 0.035 0.058 308.571 308.574 qs_mol_dyn_low 1 2.0 0.003 0.004 307.988 308.007 qs_forces 11 3.9 0.004 0.005 307.871 307.876 qs_energies 11 4.9 0.002 0.002 298.253 298.267 scf_env_do_scf 11 5.9 0.001 0.001 274.900 274.909 velocity_verlet 10 3.0 0.002 0.002 220.786 220.795 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 147.282 147.284 init_scf_loop 11 6.9 0.000 0.000 127.326 127.329 prepare_preconditioner 11 7.9 0.000 0.000 122.082 122.102 make_preconditioner 11 8.9 0.000 0.000 122.082 122.102 make_full_inverse_cholesky 11 9.9 0.038 0.039 98.177 119.159 qs_scf_new_mos 116 7.6 0.001 0.001 96.128 96.250 qs_scf_loop_do_ot 116 8.6 0.001 0.001 96.127 96.249 ot_scf_mini 116 9.6 0.004 0.004 91.159 91.249 dbcsr_multiply_generic 2485 12.5 0.211 0.222 85.526 86.155 cp_fm_upper_to_full 104 14.8 53.042 75.827 53.042 75.827 multiply_cannon 2485 13.5 0.681 0.706 60.611 62.020 multiply_cannon_loop 2485 14.5 1.038 1.061 56.441 58.304 ot_mini 116 10.6 0.001 0.001 46.745 46.875 dbcsr_complete_redistribute 393 12.7 4.004 4.039 30.058 42.759 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.421 39.079 rebuild_ks_matrix 127 8.3 0.001 0.001 38.623 38.712 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 38.623 38.711 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.862 36.309 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.371 35.457 cp_fm_cholesky_invert 11 10.9 35.295 35.302 35.295 35.302 mp_waitall_1 102768 16.8 30.906 35.104 30.906 35.104 mp_alltoall_i22 712 14.1 21.632 34.374 21.632 34.374 qs_ot_get_p 127 10.4 0.001 0.001 29.006 29.217 qs_ot_get_derivative 116 11.6 0.002 0.002 26.238 26.333 qs_ot_p2m_diag 82 11.4 0.868 0.874 24.486 24.522 cp_dbcsr_syevd 82 12.4 0.006 0.006 22.612 22.614 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 20.625 22.543 make_m2s 4970 13.5 0.074 0.078 19.752 21.305 qs_rho_update_rho_low 127 7.7 0.001 0.001 21.092 21.109 calculate_rho_elec 127 8.7 0.477 0.478 21.092 21.108 make_images 4970 14.5 3.043 3.225 19.278 20.834 ot_diis_step 116 11.6 0.022 0.022 20.456 20.458 sum_up_and_integrate 127 10.3 0.319 0.323 20.046 20.128 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.719 19.970 apply_single 127 13.6 0.001 0.001 19.718 19.970 integrate_v_rspace 127 11.3 0.004 0.004 19.727 19.810 cp_fm_diag_elpa 82 13.4 0.001 0.001 19.240 19.242 cp_fm_diag_elpa_base 82 14.4 14.808 16.355 19.234 19.235 multiply_cannon_multrec 9940 15.5 10.265 12.072 17.980 18.072 multiply_cannon_sync_h2d 9940 15.5 14.206 14.240 14.206 14.240 hybrid_alltoall_any 5155 16.4 1.302 3.021 11.436 13.813 make_images_data 4970 15.5 0.063 0.067 11.387 13.812 init_scf_run 11 5.9 0.000 0.001 12.834 12.836 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.833 12.836 pw_transfer 1535 11.6 0.092 0.093 12.135 12.143 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.902 11.910 fft_wrap_pw1pw2_140 519 13.2 3.106 3.161 10.492 10.507 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 10.405 10.473 cp_fm_cholesky_decompose 22 10.9 9.666 9.690 9.666 9.690 wfi_extrapolate 11 7.9 0.001 0.001 9.659 9.659 dbcsr_mm_accdrv_process 20590 16.0 4.185 6.077 7.468 9.312 mp_alltoall_d11v 2401 14.1 8.560 9.197 8.560 9.197 grid_integrate_task_list 127 12.3 8.553 8.750 8.553 8.750 density_rs2pw 127 9.7 0.005 0.005 8.465 8.607 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 8.242 8.244 fft3d_ps 1281 14.7 2.829 2.842 6.958 7.030 calculate_dm_sparse 127 9.5 0.001 0.001 6.848 6.923 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.514 6.585 grid_collocate_task_list 127 9.7 6.415 6.488 6.415 6.488 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.372 6.434 rs_scatter_matrices 138 9.7 3.929 4.806 6.207 6.405 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=308.574000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2845.181818, yerr=149.763339 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 1.259610E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.161 85.641 85.643 qs_energies 1 2.0 0.001 0.006 84.854 84.871 ls_scf 1 3.0 0.000 0.000 83.777 83.784 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.520 72.706 multiply_cannon 111 7.7 0.017 0.020 55.778 57.089 multiply_cannon_loop 111 8.7 0.223 0.243 52.391 53.839 ls_scf_main 1 4.0 0.000 0.000 52.364 52.364 density_matrix_trs4 2 5.0 0.002 0.003 46.763 46.871 ls_scf_init_scf 1 4.0 0.000 0.000 28.348 28.349 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.131 27.185 mp_waitall_1 11031 10.9 22.336 25.652 22.336 25.652 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.966 24.979 multiply_cannon_multrec 2664 9.7 8.145 8.856 15.577 17.373 multiply_cannon_sync_h2d 2664 9.7 13.613 15.710 13.613 15.710 make_m2s 222 7.7 0.009 0.011 13.111 13.553 make_images 222 8.7 0.098 0.108 13.089 13.531 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.633 13.033 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.365 8.201 make_images_data 222 9.7 0.004 0.005 7.663 8.114 dbcsr_mm_accdrv_process 4760 10.4 0.586 0.715 7.049 8.078 hybrid_alltoall_any 227 10.6 0.215 1.841 6.634 7.867 dbcsr_mm_accdrv_process_sort 4760 11.4 6.263 7.182 6.263 7.182 calculate_norms 4752 9.8 5.509 6.215 5.509 6.215 apply_matrix_preconditioner 6 5.3 0.010 0.068 5.088 5.226 mp_sum_l 887 5.1 3.102 4.522 3.102 4.522 make_images_sizes 222 9.7 0.000 0.000 0.697 3.787 mp_alltoall_i44 222 10.7 0.697 3.787 0.697 3.787 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.043 3.477 mp_irecv_dv 6231 10.9 2.027 3.450 2.027 3.450 arnoldi_extremal 4 6.8 0.000 0.000 3.316 3.337 arnoldi_normal_ev 4 7.8 0.001 0.003 3.316 3.337 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.273 3.221 build_subspace 16 8.4 0.009 0.012 3.217 3.220 ls_scf_post 1 4.0 0.000 0.000 3.065 3.071 ls_scf_store_result 1 5.0 0.000 0.000 2.880 2.920 dbcsr_special_finalize 555 9.7 0.005 0.006 2.399 2.747 dbcsr_merge_single_wm 555 10.7 0.458 0.584 2.390 2.738 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.363 2.643 make_images_pack 222 9.7 2.205 2.632 2.206 2.633 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.506 2.070 2.508 dbcsr_sort_data 658 11.4 2.190 2.499 2.190 2.499 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.359 2.460 buffer_matrices_ensure_size 222 8.7 1.766 2.064 1.766 2.064 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.854 1.855 rebuild_ks_matrix 3 7.3 0.000 0.000 1.845 1.846 qs_ks_build_kohn_sham_matrix 3 8.3 0.019 0.032 1.845 1.846 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.643000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 2.191389E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.081 91.256 91.257 qs_energies 1 2.0 0.000 0.000 90.522 90.549 ls_scf 1 3.0 0.002 0.009 89.050 89.076 dbcsr_multiply_generic 111 6.7 0.017 0.033 74.895 75.186 multiply_cannon 111 7.7 0.027 0.040 52.885 57.423 ls_scf_main 1 4.0 0.002 0.027 55.134 55.139 multiply_cannon_loop 111 8.7 0.135 0.146 50.009 53.388 density_matrix_trs4 2 5.0 0.003 0.007 49.389 49.591 mp_waitall_1 9105 10.9 21.179 30.823 21.179 30.823 ls_scf_init_scf 1 4.0 0.000 0.001 30.200 30.202 ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.909 28.997 multiply_cannon_multrec 1332 9.7 13.209 16.874 22.536 27.377 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.489 26.498 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.656 20.751 make_m2s 222 7.7 0.008 0.018 15.369 15.991 make_images 222 8.7 1.373 1.701 15.337 15.961 dbcsr_mm_accdrv_process 4041 10.4 0.324 0.505 8.924 10.499 dbcsr_mm_accdrv_process_sort 4041 11.4 8.444 9.970 8.444 9.970 make_images_data 222 9.7 0.004 0.005 8.989 9.877 hybrid_alltoall_any 227 10.6 0.541 2.547 8.340 9.726 mp_sum_l 887 5.1 5.164 8.416 5.164 8.416 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.200 7.656 mp_irecv_dv 3311 11.0 3.180 7.605 3.180 7.605 calculate_norms 2376 9.8 6.060 6.653 6.060 6.653 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.934 6.626 multiply_cannon_sync_h2d 1332 9.7 4.875 6.368 4.875 6.368 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.946 5.154 arnoldi_extremal 4 6.8 0.000 0.000 4.757 4.773 arnoldi_normal_ev 4 7.8 0.002 0.006 4.757 4.773 build_subspace 16 8.4 0.014 0.021 4.503 4.506 ls_scf_post 1 4.0 0.007 0.030 3.714 3.734 ls_scf_store_result 1 5.0 0.000 0.000 3.418 3.525 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.175 3.402 dbcsr_matrix_vector_mult_local 304 10.0 2.754 3.238 2.756 3.240 mp_allgather_i34 111 8.7 0.862 3.161 0.862 3.161 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.180 2.812 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.655 2.743 dbcsr_data_new 4174 10.1 2.117 2.402 2.117 2.402 make_images_pack 222 9.7 1.823 2.128 1.826 2.131 dbcsr_sort_data 436 11.2 1.841 2.069 1.841 2.069 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.950 1.952 rebuild_ks_matrix 3 7.3 0.000 0.000 1.936 1.938 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.936 1.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.257000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 2.936717E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.048 92.742 92.744 qs_energies 1 2.0 0.000 0.000 92.163 92.167 ls_scf 1 3.0 0.000 0.000 90.747 90.751 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.509 75.802 ls_scf_main 1 4.0 0.000 0.000 56.711 56.715 multiply_cannon 111 7.7 0.030 0.055 52.171 55.961 multiply_cannon_loop 111 8.7 0.116 0.130 49.398 53.904 density_matrix_trs4 2 5.0 0.002 0.003 50.824 51.022 mp_waitall_1 7281 11.0 23.539 33.454 23.539 33.454 ls_scf_init_scf 1 4.0 0.000 0.000 30.347 30.349 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.150 29.220 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.781 26.798 multiply_cannon_multrec 888 9.7 12.676 15.457 21.283 24.627 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.124 23.347 make_m2s 222 7.7 0.006 0.006 16.391 17.136 make_images 222 8.7 1.585 1.853 16.353 17.098 make_images_data 222 9.7 0.004 0.004 9.481 10.662 hybrid_alltoall_any 227 10.6 0.642 2.944 8.987 10.285 dbcsr_mm_accdrv_process 3754 10.4 0.303 0.488 8.141 9.375 dbcsr_mm_accdrv_process_sort 3754 11.4 7.708 8.887 7.708 8.887 mp_sum_l 887 5.1 5.234 8.856 5.234 8.856 multiply_cannon_sync_h2d 888 9.7 6.069 7.365 6.069 7.365 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.512 7.146 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.081 7.124 mp_irecv_dv 2335 11.1 2.495 7.077 2.495 7.077 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.582 6.778 arnoldi_extremal 4 6.8 0.000 0.000 5.043 5.064 arnoldi_normal_ev 4 7.8 0.001 0.005 5.042 5.064 apply_matrix_preconditioner 6 5.3 0.001 0.002 4.745 4.979 calculate_norms 1584 9.8 4.357 4.833 4.357 4.833 build_subspace 16 8.4 0.014 0.020 4.739 4.746 mp_allgather_i34 111 8.7 0.892 3.850 0.892 3.850 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.440 3.760 ls_scf_post 1 4.0 0.000 0.000 3.690 3.694 dbcsr_matrix_vector_mult_local 304 10.0 3.037 3.605 3.039 3.606 ls_scf_store_result 1 5.0 0.000 0.000 3.423 3.516 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.861 2.958 dbcsr_data_new 4116 9.9 2.107 2.443 2.107 2.443 make_images_sizes 222 9.7 0.000 0.000 1.077 2.318 mp_alltoall_i44 222 10.7 1.077 2.318 1.077 2.318 dbcsr_sort_data 325 11.1 1.879 2.119 1.879 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.908 1.910 rebuild_ks_matrix 3 7.3 0.000 0.000 1.890 1.892 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.890 1.892 make_images_pack 222 9.7 1.632 1.883 1.635 1.886 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.744000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2244.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 3.358409E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.150 97.071 97.072 qs_energies 1 2.0 0.000 0.000 96.236 96.243 ls_scf 1 3.0 0.000 0.001 94.537 94.544 dbcsr_multiply_generic 111 6.7 0.017 0.023 78.156 78.451 ls_scf_main 1 4.0 0.005 0.045 58.685 58.686 multiply_cannon 111 7.7 0.044 0.117 51.499 55.987 density_matrix_trs4 2 5.0 0.002 0.004 52.541 52.667 multiply_cannon_loop 111 8.7 0.153 0.169 46.425 48.905 ls_scf_init_scf 1 4.0 0.000 0.001 32.580 32.582 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.364 31.422 mp_waitall_1 6369 11.0 22.568 29.104 22.568 29.104 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.847 28.862 multiply_cannon_multrec 1332 9.7 14.090 17.080 22.027 24.637 make_m2s 222 7.7 0.007 0.008 21.118 22.614 make_images 222 8.7 3.146 3.610 21.067 22.566 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.138 16.857 make_images_data 222 9.7 0.004 0.005 11.803 13.398 hybrid_alltoall_any 227 10.6 0.798 3.758 11.164 13.044 dbcsr_mm_accdrv_process 3641 10.4 0.287 0.481 7.591 9.125 dbcsr_mm_accdrv_process_sort 3641 11.4 7.151 8.631 7.151 8.631 mp_sum_l 887 5.1 3.963 7.532 3.963 7.532 multiply_cannon_sync_h2d 1332 9.7 5.430 6.090 5.430 6.090 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.033 5.981 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.092 5.927 mp_irecv_dv 3229 10.9 2.067 5.848 2.067 5.848 arnoldi_extremal 4 6.8 0.000 0.000 5.290 5.308 arnoldi_normal_ev 4 7.8 0.001 0.005 5.289 5.308 build_subspace 16 8.4 0.014 0.021 4.942 4.952 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.460 4.830 mp_allgather_i34 111 8.7 2.191 4.728 2.191 4.728 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.533 4.696 calculate_norms 2376 9.8 4.172 4.478 4.172 4.478 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.637 3.944 dbcsr_matrix_vector_mult_local 304 10.0 3.213 3.712 3.215 3.714 dbcsr_sort_data 658 11.4 3.065 3.414 3.065 3.414 ls_scf_post 1 4.0 0.000 0.001 3.272 3.278 dbcsr_special_finalize 555 9.7 0.006 0.007 2.825 3.195 dbcsr_merge_single_wm 555 10.7 0.544 0.664 2.816 3.186 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.051 3.101 ls_scf_store_result 1 5.0 0.000 0.000 3.000 3.075 dbcsr_data_release 10477 10.7 1.576 2.424 1.576 2.424 dbcsr_finalize 304 7.8 0.049 0.061 1.804 1.983 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.941 1.943 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.072000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2717.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 4.750553E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.146 0.178 92.533 92.548 qs_energies 1 2.0 0.000 0.000 91.405 91.410 ls_scf 1 3.0 0.000 0.000 89.460 89.465 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.922 71.105 ls_scf_main 1 4.0 0.000 0.000 56.759 56.760 multiply_cannon 111 7.7 0.055 0.102 52.872 55.945 multiply_cannon_loop 111 8.7 0.088 0.096 50.255 51.666 density_matrix_trs4 2 5.0 0.002 0.003 49.714 49.798 ls_scf_init_scf 1 4.0 0.000 0.000 29.255 29.256 mp_waitall_1 5436 11.0 24.646 28.373 24.646 28.373 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.980 28.016 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.894 25.906 multiply_cannon_multrec 444 9.7 13.596 16.574 20.721 22.164 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.864 15.534 make_m2s 222 7.7 0.005 0.005 13.464 14.435 make_images 222 8.7 2.041 2.488 13.397 14.368 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.391 13.080 make_images_data 222 9.7 0.003 0.004 8.210 9.679 hybrid_alltoall_any 227 10.6 0.801 3.801 8.127 9.643 dbcsr_mm_accdrv_process 3003 10.4 0.351 0.396 6.820 7.950 multiply_cannon_sync_h2d 444 9.7 6.723 7.661 6.723 7.661 dbcsr_mm_accdrv_process_sort 3003 11.4 6.457 7.554 6.457 7.554 arnoldi_extremal 4 6.8 0.000 0.000 5.852 5.867 arnoldi_normal_ev 4 7.8 0.002 0.005 5.852 5.866 build_subspace 16 8.4 0.015 0.020 5.453 5.458 apply_matrix_preconditioner 6 5.3 0.001 0.002 4.412 4.620 mp_sum_l 887 5.1 2.609 4.524 2.609 4.524 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.169 4.374 dbcsr_matrix_vector_mult_local 304 10.0 3.710 4.183 3.712 4.185 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.578 3.909 mp_irecv_dv 1241 11.2 1.562 3.872 1.562 3.872 mp_allgather_i34 111 8.7 1.192 3.768 1.192 3.768 calculate_norms 792 9.8 3.635 3.756 3.635 3.756 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.610 3.668 ls_scf_post 1 4.0 0.000 0.000 3.446 3.451 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.802 3.372 ls_scf_store_result 1 5.0 0.000 0.000 3.236 3.271 make_images_sizes 222 9.7 0.000 0.000 0.865 3.168 mp_alltoall_i44 222 10.7 0.865 3.168 0.865 3.168 dbcsr_finalize 304 7.8 0.062 0.076 2.197 2.290 dbcsr_data_new 4608 9.7 1.822 2.283 1.822 2.283 dbcsr_merge_all 275 8.9 0.478 0.526 2.055 2.142 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.099 2.100 rebuild_ks_matrix 3 7.3 0.000 0.000 2.067 2.068 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.067 2.068 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.929 1.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.548000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3736.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_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 8.824254E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.122 0.163 107.455 107.462 qs_energies 1 2.0 0.000 0.000 105.929 105.933 ls_scf 1 3.0 0.000 0.000 102.998 103.002 dbcsr_multiply_generic 111 6.7 0.024 0.027 76.558 76.695 ls_scf_main 1 4.0 0.000 0.000 63.348 63.348 density_matrix_trs4 2 5.0 0.002 0.003 54.281 54.341 multiply_cannon 111 7.7 0.139 0.250 50.591 52.668 multiply_cannon_loop 111 8.7 0.099 0.108 47.590 48.214 ls_scf_init_scf 1 4.0 0.000 0.000 35.899 35.900 ls_scf_init_matrix_S 1 5.0 0.000 0.001 34.320 34.345 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.643 31.651 mp_waitall_1 4527 11.1 21.673 25.076 21.673 25.076 make_m2s 222 7.7 0.005 0.005 22.348 23.442 make_images 222 8.7 3.584 3.879 22.241 23.333 multiply_cannon_multrec 444 9.7 17.798 18.418 22.474 23.101 hybrid_alltoall_any 227 10.6 1.657 3.627 12.530 15.248 make_images_data 222 9.7 0.003 0.004 12.744 14.879 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.346 12.705 multiply_cannon_sync_h2d 444 9.7 8.790 8.835 8.790 8.835 arnoldi_extremal 4 6.8 0.000 0.000 7.427 7.436 arnoldi_normal_ev 4 7.8 0.003 0.009 7.427 7.436 build_subspace 16 8.4 0.026 0.036 6.872 6.884 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.503 5.658 dbcsr_matrix_vector_mult_local 304 10.0 5.066 5.367 5.069 5.370 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.184 5.271 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.838 5.085 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.355 4.487 4.615 dbcsr_mm_accdrv_process_sort 1814 11.4 4.151 4.283 4.151 4.283 ls_scf_post 1 4.0 0.000 0.000 3.751 3.754 make_images_sizes 222 9.7 0.000 0.000 1.462 3.583 mp_alltoall_i44 222 10.7 1.461 3.582 1.461 3.582 mp_allgather_i34 111 8.7 1.116 3.514 1.116 3.514 ls_scf_store_result 1 5.0 0.000 0.000 3.463 3.500 calculate_norms 792 9.8 3.231 3.276 3.231 3.276 dbcsr_finalize 304 7.8 0.082 0.090 3.075 3.156 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.048 3.053 dbcsr_merge_all 275 8.9 0.882 0.912 2.860 2.935 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.901 2.901 dbcsr_complete_redistribute 5 7.6 1.428 1.470 2.732 2.847 acc_transpose_blocks 444 9.7 0.003 0.003 2.269 2.564 matrix_ls_to_qs 2 6.0 0.000 0.000 2.397 2.528 dbcsr_sort_data 325 11.1 2.444 2.498 2.444 2.498 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.483 2.485 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 2.186 2.480 jit_kernel_transpose 1 13.0 2.180 2.474 2.180 2.474 rebuild_ks_matrix 3 7.3 0.000 0.000 2.418 2.419 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.418 2.419 dbcsr_new_transposed 4 7.5 0.241 0.252 2.280 2.292 dbcsr_data_new 6591 9.6 1.842 2.291 1.842 2.291 dbcsr_frobenius_norm 74 6.6 2.053 2.126 2.193 2.223 dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.204 dbcsr_add_anytype 103 7.2 0.858 0.890 2.123 2.204 dbcsr_data_release 12724 10.6 1.977 2.181 1.977 2.181 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.462000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7028.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/3b580084b3fdad7e3b92fe812ea749cecfaba215_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 593.166336E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 663447891. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.112 301.463 301.465 qs_mol_dyn_low 1 2.0 0.003 0.017 299.916 299.937 qs_forces 5 3.8 0.007 0.058 299.758 299.762 qs_energies 5 4.8 0.002 0.017 296.103 296.136 scf_env_do_scf 5 5.8 0.000 0.004 280.052 280.054 scf_env_do_scf_inner_loop 105 6.6 0.007 0.049 242.177 242.191 qs_scf_new_mos 105 7.6 0.000 0.001 186.711 187.451 qs_scf_loop_do_ot 105 8.6 0.001 0.012 186.710 187.450 ot_scf_mini 105 9.6 0.004 0.029 176.487 177.007 dbcsr_multiply_generic 1445 12.2 0.127 0.137 138.814 141.166 velocity_verlet 4 3.0 0.009 0.035 125.535 125.536 multiply_cannon 1445 13.2 0.278 0.289 116.502 122.412 multiply_cannon_loop 1445 14.2 2.853 3.011 113.666 118.981 qs_ot_get_p 112 10.4 0.001 0.001 81.915 82.393 qs_ot_p2m_diag 40 11.0 0.021 0.038 69.261 69.398 cp_dbcsr_syevd 40 12.0 0.002 0.002 65.666 65.669 ot_mini 105 10.6 0.001 0.023 63.533 63.704 cp_fm_syevd 40 13.0 0.005 0.016 59.509 59.679 mp_waitall_1 488190 16.1 41.022 57.146 41.022 57.146 cp_fm_redistribute_end 40 14.0 27.020 53.923 27.035 53.929 cp_fm_syevd_base 40 14.0 26.879 53.792 26.879 53.792 multiply_cannon_metrocomm3 69360 15.2 0.204 0.219 26.981 46.238 multiply_cannon_multrec 69360 15.2 29.417 34.120 39.298 44.553 qs_ot_get_derivative 55 11.6 0.001 0.015 41.554 41.900 init_scf_loop 7 6.6 0.001 0.013 37.809 37.812 rebuild_ks_matrix 110 8.4 0.000 0.000 35.174 35.341 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.026 35.173 35.341 multiply_cannon_sync_h2d 69360 15.2 28.658 33.078 28.658 33.078 qs_ks_update_qs_env 112 7.6 0.001 0.001 32.291 32.445 prepare_preconditioner 7 7.6 0.000 0.001 31.960 32.002 make_preconditioner 7 8.6 0.001 0.010 31.960 32.002 qs_rho_update_rho_low 110 7.6 0.001 0.003 27.490 27.751 calculate_rho_elec 110 8.6 0.030 0.033 27.490 27.750 rs_pw_transfer 690 11.5 0.011 0.013 24.780 26.160 make_full_inverse_cholesky 7 9.6 0.000 0.000 23.466 23.538 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.213 23.459 apply_single 62 13.6 0.000 0.000 23.213 23.459 density_rs2pw 110 9.6 0.006 0.007 20.920 22.155 ot_new_cg_direction 55 11.6 0.001 0.012 21.237 21.238 cp_fm_cholesky_invert 7 10.6 16.146 16.171 16.146 16.171 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.535 15.923 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.831 15.103 multiply_cannon_metrocomm1 69360 15.2 0.099 0.106 5.067 14.805 pw_transfer 1645 12.4 0.084 0.111 13.789 14.121 mp_sum_l 4764 12.2 13.101 14.066 13.101 14.066 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 13.646 13.981 sum_up_and_integrate 60 10.3 0.028 0.031 13.740 13.757 integrate_v_rspace 60 11.3 0.002 0.002 13.712 13.731 init_scf_run 5 5.8 0.000 0.001 13.144 13.145 scf_env_initial_rho_setup 5 6.8 0.002 0.003 13.144 13.145 calculate_dm_sparse 110 9.5 0.000 0.001 11.892 12.193 fft_wrap_pw1pw2_240 915 15.0 1.186 1.277 11.315 11.666 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.408 11.530 qs_vxc_create 110 10.4 0.002 0.005 11.171 11.224 check_diag 80 13.5 8.593 8.887 10.880 11.060 rs_pw_transfer_RS2PW_30 110 11.6 1.572 1.665 9.179 10.974 dbcsr_mm_accdrv_process 154766 15.8 6.187 6.402 9.750 10.560 mp_sendrecv_dv 168740 12.6 10.143 10.375 10.143 10.375 fft3d_pb 915 16.0 2.367 2.618 9.399 9.766 potential_pw2rs 60 12.3 0.003 0.003 9.561 9.690 make_m2s 2890 13.2 0.077 0.083 8.767 9.337 make_images 2890 14.2 0.241 0.287 8.662 9.231 make_full_single_inverse 7 9.6 0.001 0.010 8.116 8.158 acc_transpose_blocks 69360 15.2 0.366 0.382 7.655 8.037 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.697 7.960 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.618 7.635 xc_vxc_pw_create 60 11.3 0.039 0.050 7.566 7.620 calculate_first_density_matrix 1 7.0 0.000 0.003 7.312 7.324 mp_alltoall_z22v 2340 17.7 6.560 7.275 6.560 7.275 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 6.998 7.054 xc_pw_derive 510 13.4 0.005 0.007 6.823 6.897 cp_fm_cholesky_decompose 14 10.2 6.775 6.784 6.775 6.784 mp_waitany 7680 13.5 4.778 6.192 4.778 6.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=301.465000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.000000, yerr=3.633180 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 3b580084b3fdad7e3b92fe812ea749cecfaba215 Summary: empty Status: OK