=== 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: f008f64441cf6d8cbce2f242ef74759dc847e6bc ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/01 job id: 48131526 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/02 job id: 48131527 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/03 job id: 48131528 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/04 job id: 48131529 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/05 job id: 48131530 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/06 job id: 48131531 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/07 job id: 48131532 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/08 job id: 48131534 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/09 job id: 48131535 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/10 job id: 48131537 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/11 job id: 48131539 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/12 job id: 48131540 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/13 job id: 48131542 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/14 job id: 48131544 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/15 job id: 48131546 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/16 job id: 48131548 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/17 job id: 48131550 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/18 job id: 48131551 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/19 job id: 48131552 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/20 job id: 48131553 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/21 job id: 48131554 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/22 job id: 48131555 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/23 job id: 48131556 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/24 job id: 48131557 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/25 job id: 48131558 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/26 job id: 48131559 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/27 job id: 48131561 --- 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.037 133.654 133.655 farming_run 1 2.0 133.094 133.096 133.625 133.629 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.487802E+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 0.026 114.564 114.565 qs_energies 1 2.0 0.000 0.000 114.360 114.378 mp2_main 1 3.0 0.000 0.000 112.292 112.310 mp2_gpw_main 1 4.0 0.045 0.055 111.297 111.315 mp2_ri_gpw_compute_in 1 5.0 0.195 0.212 92.688 92.779 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.749 54.831 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.132 45.896 get_2c_integrals 1 6.0 0.008 0.009 37.360 37.736 integrate_v_rspace 273 8.0 0.434 0.450 24.595 29.017 pw_transfer 6555 10.6 0.375 0.399 27.334 27.744 fft_wrap_pw1pw2 5465 11.4 0.046 0.049 25.939 26.179 grid_integrate_task_list 273 9.0 20.444 25.286 20.444 25.286 fft_wrap_pw1pw2_100 2178 12.4 1.199 1.361 23.458 23.716 compute_2c_integrals 1 7.0 0.002 0.003 20.039 20.080 compute_2c_integrals_loop_lm 1 8.0 0.311 0.412 19.225 19.753 mp2_eri_2c_integrate_gpw 1 9.0 2.354 2.409 18.913 19.342 rpa_ri_compute_en 1 5.0 0.024 0.026 18.474 18.530 cp_fm_cholesky_decompose 12 8.2 17.251 17.652 17.251 17.652 cholesky_decomp 1 7.0 0.000 0.000 16.154 16.564 fft3d_s 5443 13.4 16.082 16.350 16.103 16.372 ao_to_mo_and_store_B_mult_1 272 7.0 10.777 15.321 10.777 15.321 calculate_wavefunction 272 8.0 5.382 5.481 12.449 13.096 rpa_num_int 1 6.0 0.002 0.025 10.654 10.662 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.622 10.633 calc_mat_Q 8 8.0 0.000 0.000 9.478 9.568 contract_S_to_Q 8 9.0 0.000 0.000 8.899 8.987 calc_potential_gpw 544 9.5 0.005 0.006 8.249 8.643 parallel_gemm_fm 14 9.1 0.000 0.000 8.491 8.586 parallel_gemm_fm_cosma 14 10.1 8.491 8.586 8.491 8.586 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.234 8.517 potential_pw2rs 545 10.0 0.107 0.109 7.688 8.277 collocate_single_gaussian 272 10.0 0.039 0.042 7.508 7.759 create_integ_mat 1 6.0 0.014 0.027 7.638 7.647 array2fm 1 7.0 0.000 0.000 6.723 7.085 pw_scatter_s 2720 13.7 4.397 4.580 4.397 4.580 pw_gather_s 2722 13.2 3.857 4.333 3.857 4.333 array2fm_buffer_send 1 8.0 3.010 3.163 3.010 3.163 pw_poisson_solve 545 10.5 1.100 1.140 2.205 2.366 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.314847, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2804.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 0.027 0.038 425.390 425.391 farming_run 1 2.0 424.553 424.556 425.356 425.358 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.240023E+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 0.012 0.032 218.531 218.532 qs_energies 1 2.0 0.000 0.000 218.259 218.266 scf_env_do_scf 1 3.0 0.000 0.000 115.796 115.796 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.888 114.895 rebuild_ks_matrix 4 6.0 0.000 0.000 114.886 114.893 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 114.886 114.893 hfx_ks_matrix 4 8.0 0.001 0.001 114.507 114.512 integrate_four_center 4 9.0 0.152 0.467 114.506 114.511 integrate_four_center_main 4 10.0 0.108 0.482 101.943 105.832 integrate_four_center_bin 265 11.0 101.836 105.593 101.836 105.593 mp2_main 1 3.0 0.000 0.000 102.164 102.172 mp2_gpw_main 1 4.0 0.064 0.112 101.319 101.330 init_scf_loop 1 4.0 0.000 0.000 97.121 97.122 mp2_ri_gpw_compute_in 1 5.0 0.067 0.072 74.626 75.716 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.916 54.992 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.160 41.771 46.602 integrate_v_rspace 95 8.0 0.395 0.565 28.153 32.781 pw_transfer 2240 10.6 0.145 0.165 29.895 30.299 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.925 29.338 ao_to_mo_and_store_B_mult_1 91 7.0 10.466 28.788 10.466 28.788 grid_integrate_task_list 95 9.0 23.457 28.296 23.457 28.296 mp2_ri_gpw_compute_en 1 5.0 0.054 0.062 26.514 28.093 fft_wrap_pw1pw2_100 730 12.4 1.248 1.463 26.636 27.042 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.844 1.886 24.766 24.775 get_2c_integrals 1 6.0 0.000 0.000 20.616 20.661 compute_2c_integrals 1 7.0 0.090 0.367 19.594 19.617 compute_2c_integrals_loop_lm 1 8.0 0.004 0.010 18.796 19.057 mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.892 18.792 19.055 fft3d_s 1823 13.4 18.427 18.805 18.441 18.819 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.673 18.673 calculate_wavefunction 91 8.0 2.007 2.036 9.732 9.985 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.595 8.777 9.173 potential_pw2rs 186 10.0 0.033 0.034 8.597 9.143 local_gemm 172 8.0 8.218 8.619 8.218 8.619 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.205 8.577 mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.529 7.752 8.271 calc_potential_gpw 182 9.5 0.002 0.002 7.904 8.118 collocate_single_gaussian 91 10.0 0.017 0.019 7.854 8.071 mp_sync 37 10.5 4.563 7.750 4.563 7.750 integrate_four_center_load 4 10.0 0.000 0.000 6.745 6.749 hfx_load_balance 1 11.0 0.000 0.000 6.745 6.749 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.400 6.347 6.400 mp_sendrecv_dm3 2068 8.0 5.780 6.290 5.780 6.290 pw_gather_s 912 13.2 4.921 5.397 4.921 5.397 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.308061, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 452.599808E+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 588782. 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 0.010 0.031 52.691 52.708 qs_mol_dyn_low 1 2.0 0.003 0.003 52.446 52.464 qs_forces 11 3.9 0.014 0.022 52.233 52.241 qs_energies 11 4.9 0.002 0.003 50.728 50.756 scf_env_do_scf 11 5.9 0.000 0.001 44.495 44.510 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.336 42.351 dbcsr_multiply_generic 2286 12.5 0.102 0.107 32.290 32.953 qs_scf_new_mos 108 7.5 0.000 0.001 32.295 32.612 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.295 32.611 ot_scf_mini 108 9.5 0.002 0.002 30.631 30.814 multiply_cannon 2286 13.5 0.192 0.205 25.792 27.582 multiply_cannon_loop 2286 14.5 1.783 1.918 25.135 26.925 velocity_verlet 10 3.0 0.002 0.005 25.970 25.981 ot_mini 108 10.5 0.001 0.001 18.326 18.596 qs_ot_get_derivative 108 11.5 0.001 0.001 15.434 15.620 mp_waitall_1 245248 16.5 7.689 14.213 7.689 14.213 multiply_cannon_metrocomm3 54864 15.5 0.074 0.080 5.663 13.122 multiply_cannon_multrec 54864 15.5 3.812 5.893 7.837 11.376 qs_ot_get_p 119 10.4 0.001 0.001 7.848 8.130 rebuild_ks_matrix 119 8.3 0.000 0.000 7.939 8.116 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.939 8.115 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.996 7.151 multiply_cannon_sync_h2d 54864 15.5 5.321 6.883 5.321 6.883 mp_sum_l 7287 12.8 4.577 6.370 4.577 6.370 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.501 5.972 dbcsr_mm_accdrv_process 76910 16.1 1.742 2.877 3.938 5.773 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.085 5.116 init_scf_run 11 5.9 0.000 0.001 4.871 4.873 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.871 4.872 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.735 4.827 sum_up_and_integrate 119 10.3 0.012 0.014 4.447 4.454 integrate_v_rspace 119 11.3 0.002 0.003 4.435 4.443 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.413 4.414 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.226 4.228 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.123 4.211 calculate_rho_elec 119 8.7 0.012 0.017 4.123 4.210 cp_fm_redistribute_end 50 14.0 2.158 4.204 2.164 4.208 cp_fm_diag_elpa_base 50 14.0 2.037 4.088 2.041 4.097 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.901 3.095 apply_single 119 13.6 0.000 0.000 2.901 3.095 calculate_dm_sparse 119 9.5 0.000 0.001 2.873 3.046 jit_kernel_multiply 13 15.8 2.136 2.815 2.136 2.815 rs_pw_transfer 974 11.9 0.012 0.013 2.663 2.797 acc_transpose_blocks 54864 15.5 0.219 0.247 2.154 2.759 calculate_first_density_matrix 1 7.0 0.000 0.000 2.722 2.726 ot_diis_step 108 11.5 0.006 0.006 2.634 2.635 multiply_cannon_metrocomm1 54864 15.5 0.057 0.064 1.432 2.486 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.275 2.335 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.328 2.330 density_rs2pw 119 9.7 0.004 0.005 2.131 2.279 init_scf_loop 11 6.9 0.000 0.000 2.142 2.143 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.069 2.113 grid_integrate_task_list 119 12.3 2.012 2.109 2.012 2.109 wfi_extrapolate 11 7.9 0.001 0.001 2.080 2.080 mp_sum_d 4135 12.0 1.337 1.891 1.337 1.891 potential_pw2rs 119 12.3 0.004 0.004 1.802 1.811 pw_transfer 1439 11.6 0.052 0.056 1.684 1.757 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.609 1.683 make_m2s 4572 13.5 0.053 0.055 1.598 1.648 make_images 4572 14.5 0.133 0.141 1.516 1.566 mp_waitany 12084 13.8 1.263 1.430 1.263 1.430 acc_transpose_blocks_sync 164592 16.5 1.140 1.429 1.140 1.429 grid_collocate_task_list 119 9.7 1.355 1.421 1.355 1.421 mp_alltoall_d11v 2130 13.8 1.194 1.396 1.194 1.396 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.370 1.386 fft3d_ps 1201 14.6 0.368 0.472 1.248 1.316 fft_wrap_pw1pw2_140 487 13.2 0.188 0.206 1.235 1.311 parallel_gemm_fm 81 9.0 0.000 0.000 1.115 1.120 parallel_gemm_fm_cosma 81 10.0 1.115 1.120 1.115 1.120 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.659 1.077 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.708000, 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.259584E+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 780324. 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 0.063 0.087 41.597 41.598 qs_mol_dyn_low 1 2.0 0.003 0.003 41.014 41.268 qs_forces 11 3.9 0.002 0.003 40.639 40.643 qs_energies 11 4.9 0.053 0.411 38.919 38.926 scf_env_do_scf 11 5.9 0.001 0.001 33.064 33.115 scf_env_do_scf_inner_loop 108 6.5 0.033 0.247 30.247 30.247 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.695 23.057 qs_scf_new_mos 108 7.5 0.001 0.001 20.751 20.976 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.750 20.976 ot_scf_mini 108 9.5 0.002 0.003 19.840 20.002 multiply_cannon 2286 13.5 0.209 0.217 17.605 19.175 velocity_verlet 10 3.0 0.039 0.065 19.022 19.028 multiply_cannon_loop 2286 14.5 1.189 1.253 16.439 18.064 ot_mini 108 10.5 0.001 0.001 12.171 12.397 mp_waitall_1 200699 16.5 6.070 11.284 6.070 11.284 qs_ot_get_derivative 108 11.5 0.001 0.001 9.811 9.976 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.317 9.578 multiply_cannon_multrec 27432 15.5 1.826 4.105 6.351 9.119 rebuild_ks_matrix 119 8.3 0.000 0.000 7.286 7.421 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.286 7.420 dbcsr_mm_accdrv_process 47894 16.0 3.649 5.968 4.444 7.027 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.424 6.545 qs_ot_get_p 119 10.4 0.001 0.001 4.752 4.976 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.088 4.672 calculate_rho_elec 119 8.7 0.021 0.024 4.088 4.671 init_scf_run 11 5.9 0.000 0.001 4.578 4.578 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.736 4.578 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.578 4.578 sum_up_and_integrate 119 10.3 0.025 0.028 4.181 4.187 integrate_v_rspace 119 11.3 0.002 0.003 4.156 4.165 mp_sum_l 7287 12.8 2.038 4.122 2.038 4.122 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.998 4.058 apply_single 119 13.6 0.000 0.000 2.997 4.058 rs_pw_transfer 974 11.9 0.010 0.011 2.594 3.120 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.095 3.114 calculate_first_density_matrix 1 7.0 0.000 0.002 3.023 3.037 make_m2s 4572 13.5 0.052 0.053 2.605 2.935 calculate_dm_sparse 119 9.5 0.000 0.001 2.774 2.876 make_images 4572 14.5 0.206 0.246 2.518 2.850 init_scf_loop 11 6.9 0.000 0.002 2.795 2.845 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.693 2.693 density_rs2pw 119 9.7 0.004 0.004 2.128 2.676 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.332 2.417 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.353 2.354 cp_fm_redistribute_end 50 14.0 1.190 2.322 1.194 2.324 ot_diis_step 108 11.5 0.011 0.011 2.313 2.314 cp_fm_diag_elpa_base 50 14.0 1.097 2.230 1.126 2.267 multiply_cannon_sync_h2d 27432 15.5 1.699 2.225 1.699 2.225 mp_alltoall_d11v 2130 13.8 1.432 2.080 1.432 2.080 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.973 1.995 pw_transfer 1439 11.6 0.066 0.069 1.936 1.973 jit_kernel_multiply 10 16.4 0.738 1.967 0.738 1.967 acc_transpose_blocks 27432 15.5 0.114 0.119 1.614 1.954 grid_integrate_task_list 119 12.3 1.836 1.933 1.836 1.933 potential_pw2rs 119 12.3 0.006 0.006 1.899 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.844 1.883 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.874 1.876 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.664 1.701 make_images_data 4572 15.5 0.047 0.054 1.234 1.566 prepare_preconditioner 11 7.9 0.000 0.000 1.501 1.527 make_preconditioner 11 8.9 0.000 0.001 1.501 1.527 fft_wrap_pw1pw2_140 487 13.2 0.203 0.213 1.460 1.498 wfi_extrapolate 11 7.9 0.001 0.001 1.480 1.481 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.403 1.459 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.105 1.453 grid_collocate_task_list 119 9.7 1.279 1.432 1.279 1.432 fft3d_ps 1201 14.6 0.519 0.575 1.394 1.428 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.203 1.252 rs_scatter_matrices 130 9.7 0.090 0.106 0.661 1.243 multiply_cannon_metrocomm1 27432 15.5 0.033 0.036 0.529 1.090 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.546 1.077 mp_waitany 5720 13.7 0.516 1.059 0.516 1.059 mp_sum_d 4135 12.0 0.546 1.036 0.546 1.036 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.872 1.007 mp_allgather_i34 2286 14.5 0.586 0.980 0.586 0.980 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.949 0.953 acc_transpose_blocks_sync 82296 16.5 0.816 0.944 0.816 0.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.920 0.933 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.657 0.863 mp_alltoall_i22 627 13.8 0.575 0.850 0.575 0.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.598000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.727273, yerr=1.710444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 519.983104E+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 2084650. 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 0.032 0.051 34.089 34.090 qs_mol_dyn_low 1 2.0 0.003 0.003 33.761 33.769 qs_forces 11 3.9 0.020 0.056 33.522 33.523 qs_energies 11 4.9 0.007 0.026 31.910 31.920 scf_env_do_scf 11 5.9 0.002 0.005 26.592 26.598 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.032 24.033 dbcsr_multiply_generic 2286 12.5 0.095 0.100 17.238 17.322 velocity_verlet 10 3.0 0.001 0.002 15.784 15.791 qs_scf_new_mos 108 7.5 0.001 0.001 15.728 15.743 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.727 15.742 ot_scf_mini 108 9.5 0.002 0.003 14.972 14.985 multiply_cannon 2286 13.5 0.193 0.198 13.772 14.545 multiply_cannon_loop 2286 14.5 0.855 0.885 12.990 13.789 ot_mini 108 10.5 0.001 0.001 9.304 9.317 qs_ot_get_derivative 108 11.5 0.001 0.001 7.805 7.819 multiply_cannon_multrec 18288 15.5 1.884 2.867 7.081 7.379 rebuild_ks_matrix 119 8.3 0.000 0.000 6.450 6.472 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.020 6.449 6.472 dbcsr_mm_accdrv_process 38222 16.0 5.039 5.869 5.102 5.933 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.700 5.720 init_scf_run 11 5.9 0.000 0.001 4.061 4.061 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.061 4.061 sum_up_and_integrate 119 10.3 0.032 0.033 3.979 3.984 integrate_v_rspace 119 11.3 0.003 0.003 3.947 3.957 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.801 3.804 calculate_rho_elec 119 8.7 0.031 0.032 3.800 3.804 mp_waitall_1 158411 16.6 2.610 3.712 2.610 3.712 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.932 3.659 qs_ot_get_p 119 10.4 0.001 0.001 3.416 3.444 rs_pw_transfer 974 11.9 0.009 0.010 2.523 2.843 calculate_first_density_matrix 1 7.0 0.001 0.006 2.563 2.564 init_scf_loop 11 6.9 0.001 0.006 2.543 2.551 density_rs2pw 119 9.7 0.004 0.004 2.219 2.548 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.136 2.505 apply_single 119 13.6 0.000 0.000 2.136 2.505 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.437 2.442 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.292 2.299 make_m2s 4572 13.5 0.044 0.047 1.858 2.001 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.993 1.993 pw_transfer 1439 11.6 0.065 0.069 1.943 1.954 make_images 4572 14.5 0.193 0.206 1.774 1.914 grid_integrate_task_list 119 12.3 1.802 1.886 1.802 1.886 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.850 1.864 calculate_dm_sparse 119 9.5 0.000 0.001 1.841 1.849 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.781 1.783 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.744 1.753 cp_fm_diag_elpa_base 50 14.0 1.721 1.734 1.742 1.752 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.738 1.747 potential_pw2rs 119 12.3 0.007 0.009 1.730 1.735 prepare_preconditioner 11 7.9 0.000 0.000 1.673 1.684 make_preconditioner 11 8.9 0.000 0.001 1.673 1.684 acc_transpose_blocks 18288 15.5 0.078 0.080 1.627 1.684 mp_sum_l 7287 12.8 1.233 1.647 1.233 1.647 grid_collocate_task_list 119 9.7 1.316 1.630 1.316 1.630 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.605 1.612 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.525 1.612 fft_wrap_pw1pw2_140 487 13.2 0.253 0.261 1.476 1.489 ot_diis_step 108 11.5 0.011 0.011 1.483 1.483 fft3d_ps 1201 14.6 0.527 0.544 1.339 1.352 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.187 multiply_cannon_sync_h2d 18288 15.5 1.056 1.179 1.056 1.179 wfi_extrapolate 11 7.9 0.001 0.001 1.178 1.178 mp_waitany 9880 13.7 0.755 1.088 0.755 1.088 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.124 0.743 1.066 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.021 1.030 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.415 1.012 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.940 0.957 make_images_data 4572 15.5 0.047 0.051 0.794 0.954 hybrid_alltoall_any 4725 16.4 0.058 0.117 0.687 0.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.825 0.828 mp_alltoall_d11v 2130 13.8 0.665 0.803 0.665 0.803 acc_transpose_blocks_sync 54864 16.5 0.739 0.800 0.739 0.800 acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.789 0.799 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.672 0.749 mp_alltoall_z22v 1201 16.6 0.665 0.735 0.665 0.735 cp_fm_cholesky_invert 11 10.9 0.711 0.715 0.711 0.715 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.090000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.363636, yerr=0.481046 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 558.092288E+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 0.015 0.032 38.192 38.193 qs_mol_dyn_low 1 2.0 0.003 0.003 37.879 38.006 qs_forces 11 3.9 0.002 0.002 37.814 37.815 qs_energies 11 4.9 0.002 0.005 36.079 36.085 scf_env_do_scf 11 5.9 0.001 0.002 29.982 29.984 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.582 26.582 dbcsr_multiply_generic 2286 12.5 0.099 0.103 20.881 20.998 velocity_verlet 10 3.0 0.002 0.002 18.759 18.761 multiply_cannon 2286 13.5 0.217 0.223 17.163 18.025 qs_scf_new_mos 108 7.5 0.001 0.001 17.938 17.990 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.937 17.989 ot_scf_mini 108 9.5 0.002 0.003 16.906 16.962 multiply_cannon_loop 2286 14.5 1.520 1.613 16.196 16.918 ot_mini 108 10.5 0.001 0.001 10.381 10.441 multiply_cannon_multrec 27432 15.5 2.489 3.185 9.449 9.846 qs_ot_get_derivative 108 11.5 0.001 0.001 8.514 8.570 dbcsr_mm_accdrv_process 47916 15.9 6.500 7.628 6.857 8.072 rebuild_ks_matrix 119 8.3 0.000 0.000 6.730 6.784 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.730 6.783 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.980 6.028 init_scf_run 11 5.9 0.000 0.001 4.713 4.713 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.713 4.713 sum_up_and_integrate 119 10.3 0.036 0.039 3.879 3.887 integrate_v_rspace 119 11.3 0.003 0.003 3.843 3.852 qs_ot_get_p 119 10.4 0.001 0.001 3.680 3.758 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.616 3.652 calculate_rho_elec 119 8.7 0.040 0.046 3.616 3.651 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.166 3.565 init_scf_loop 11 6.9 0.001 0.009 3.381 3.381 calculate_first_density_matrix 1 7.0 0.000 0.002 3.298 3.299 calculate_dm_sparse 119 9.5 0.000 0.000 3.119 3.172 acc_transpose_blocks 27432 15.5 0.117 0.119 2.916 3.061 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.103 2.688 apply_single 119 13.6 0.000 0.000 2.102 2.687 prepare_preconditioner 11 7.9 0.000 0.001 2.510 2.517 make_preconditioner 11 8.9 0.000 0.001 2.510 2.517 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.125 2.447 make_m2s 4572 13.5 0.054 0.056 2.302 2.432 mp_waitall_1 137007 16.6 1.897 2.366 1.897 2.366 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.335 2.363 make_images 4572 14.5 0.272 0.332 2.194 2.323 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.278 2.287 rs_pw_transfer 974 11.9 0.009 0.010 2.093 2.279 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.216 2.225 density_rs2pw 119 9.7 0.004 0.004 2.001 2.192 pw_transfer 1439 11.6 0.065 0.071 2.057 2.091 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.965 2.003 grid_integrate_task_list 119 12.3 1.822 1.907 1.822 1.907 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.864 1.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.854 1.855 ot_diis_step 108 11.5 0.012 0.012 1.824 1.825 mp_sum_l 7287 12.8 0.998 1.727 0.998 1.727 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.679 1.693 fft_wrap_pw1pw2_140 487 13.2 0.289 0.302 1.605 1.643 potential_pw2rs 119 12.3 0.009 0.010 1.617 1.622 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.600 1.611 cp_fm_diag_elpa_base 50 14.0 1.565 1.583 1.597 1.608 acc_transpose_blocks_sync 82296 16.5 1.413 1.557 1.413 1.557 fft3d_ps 1201 14.6 0.556 0.606 1.402 1.430 grid_collocate_task_list 119 9.7 1.250 1.366 1.250 1.366 acc_transpose_blocks_kernels 27432 16.5 0.270 0.277 1.356 1.365 wfi_extrapolate 11 7.9 0.001 0.001 1.353 1.353 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.799 1.321 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.284 1.303 cp_fm_upper_to_full 72 14.2 0.808 1.149 0.808 1.149 jit_kernel_multiply 6 16.4 0.292 1.134 0.292 1.134 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.111 1.112 jit_kernel_transpose 5 15.6 1.085 1.089 1.085 1.089 dbcsr_complete_redistribute 329 12.2 0.128 0.154 0.771 1.034 make_images_data 4572 15.5 0.047 0.051 0.851 0.985 hybrid_alltoall_any 4725 16.4 0.066 0.153 0.734 0.917 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.872 mp_alltoall_d11v 2130 13.8 0.744 0.866 0.744 0.866 multiply_cannon_metrocomm1 27432 15.5 0.035 0.036 0.241 0.857 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.844 0.849 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.564 0.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.193000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=3.712832 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 615.206912E+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 0.033 30.450 30.452 qs_mol_dyn_low 1 2.0 0.003 0.003 30.278 30.286 qs_forces 11 3.9 0.002 0.002 30.221 30.221 qs_energies 11 4.9 0.001 0.001 28.492 28.495 scf_env_do_scf 11 5.9 0.000 0.001 22.877 22.878 scf_env_do_scf_inner_loop 108 6.5 0.004 0.015 20.350 20.350 velocity_verlet 10 3.0 0.002 0.002 14.922 14.925 dbcsr_multiply_generic 2286 12.5 0.092 0.098 14.495 14.566 multiply_cannon 2286 13.5 0.223 0.229 11.937 12.376 qs_scf_new_mos 108 7.5 0.001 0.001 12.355 12.375 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.354 12.374 ot_scf_mini 108 9.5 0.002 0.002 11.646 11.672 multiply_cannon_loop 2286 14.5 0.649 0.676 11.047 11.201 multiply_cannon_multrec 9144 15.5 2.123 2.363 7.107 7.760 ot_mini 108 10.5 0.001 0.001 6.917 6.950 rebuild_ks_matrix 119 8.3 0.000 0.000 5.975 5.996 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 5.974 5.995 qs_ot_get_derivative 108 11.5 0.001 0.001 5.628 5.658 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.315 5.334 dbcsr_mm_accdrv_process 12550 15.8 3.856 4.880 4.874 5.287 init_scf_run 11 5.9 0.000 0.001 4.181 4.181 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.181 4.181 sum_up_and_integrate 119 10.3 0.037 0.041 3.651 3.656 integrate_v_rspace 119 11.3 0.003 0.003 3.614 3.619 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.548 3.555 calculate_rho_elec 119 8.7 0.060 0.061 3.547 3.554 calculate_first_density_matrix 1 7.0 0.000 0.000 3.019 3.020 qs_ot_get_p 119 10.4 0.001 0.001 2.894 2.922 init_scf_loop 11 6.9 0.000 0.000 2.508 2.509 calculate_dm_sparse 119 9.5 0.000 0.000 2.310 2.332 mp_waitall_1 115863 16.7 1.720 2.327 1.720 2.327 pw_transfer 1439 11.6 0.066 0.069 2.053 2.063 density_rs2pw 119 9.7 0.004 0.004 1.849 1.994 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.959 1.971 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.931 1.952 grid_integrate_task_list 119 12.3 1.844 1.929 1.844 1.929 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.919 1.920 make_m2s 4572 13.5 0.034 0.035 1.768 1.898 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.867 1.870 make_images 4572 14.5 0.270 0.302 1.681 1.810 rs_pw_transfer 974 11.9 0.008 0.008 1.669 1.802 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.741 1.750 prepare_preconditioner 11 7.9 0.000 0.000 1.729 1.733 make_preconditioner 11 8.9 0.000 0.000 1.729 1.733 jit_kernel_multiply 7 15.8 0.979 1.719 0.979 1.719 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.697 1.703 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.619 1.644 fft_wrap_pw1pw2_140 487 13.2 0.365 0.375 1.614 1.628 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.623 1.623 acc_transpose_blocks 9144 15.5 0.042 0.044 1.443 1.485 grid_collocate_task_list 119 9.7 1.296 1.411 1.296 1.411 potential_pw2rs 119 12.3 0.010 0.011 1.383 1.386 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.347 1.361 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.353 1.361 cp_fm_diag_elpa_base 50 14.0 1.326 1.343 1.351 1.359 fft3d_ps 1201 14.6 0.560 0.573 1.293 1.304 ot_diis_step 108 11.5 0.012 0.013 1.276 1.277 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.221 1.247 apply_single 119 13.6 0.000 0.000 1.220 1.247 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.224 1.225 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.522 1.111 wfi_extrapolate 11 7.9 0.001 0.001 1.108 1.108 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.757 0.943 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.873 0.923 make_images_data 4572 15.5 0.042 0.045 0.755 0.906 cp_fm_cholesky_invert 11 10.9 0.869 0.872 0.869 0.872 mp_alltoall_d11v 2130 13.8 0.774 0.860 0.774 0.860 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.820 0.827 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.785 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.476 0.771 acc_transpose_blocks_sync 27432 16.5 0.729 0.767 0.729 0.767 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.672 0.722 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.656 0.674 mp_alltoall_z22v 1201 16.6 0.607 0.637 0.607 0.637 mp_allgather_i34 2286 14.5 0.207 0.620 0.207 0.620 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.452000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=582.727273, yerr=5.955760 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 772.767744E+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 0.036 43.769 43.770 qs_mol_dyn_low 1 2.0 0.003 0.003 43.544 43.555 qs_forces 11 3.9 0.021 0.022 43.473 43.474 qs_energies 11 4.9 0.001 0.001 41.446 41.451 scf_env_do_scf 11 5.9 0.001 0.001 35.273 35.273 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.179 27.181 velocity_verlet 10 3.0 0.002 0.002 24.109 24.116 dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.320 19.569 qs_scf_new_mos 108 7.5 0.001 0.001 17.394 17.492 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.393 17.492 multiply_cannon 2286 13.5 0.302 0.308 15.540 16.492 ot_scf_mini 108 9.5 0.002 0.002 16.236 16.336 multiply_cannon_loop 2286 14.5 0.869 0.889 14.298 15.290 ot_mini 108 10.5 0.001 0.001 9.991 10.106 multiply_cannon_multrec 9144 15.5 3.491 4.864 9.110 9.244 init_scf_loop 11 6.9 0.000 0.000 8.066 8.067 qs_ot_get_derivative 108 11.5 0.001 0.001 7.954 8.053 rebuild_ks_matrix 119 8.3 0.000 0.001 7.598 7.737 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.598 7.737 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.864 6.991 dbcsr_mm_accdrv_process 12550 15.8 4.654 6.809 5.481 6.841 prepare_preconditioner 11 7.9 0.000 0.000 6.820 6.834 make_preconditioner 11 8.9 0.000 0.000 6.820 6.834 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.333 6.715 cp_fm_upper_to_full 72 14.2 3.219 4.655 3.219 4.655 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.274 4.279 calculate_rho_elec 119 8.7 0.119 0.121 4.274 4.279 init_scf_run 11 5.9 0.000 0.001 4.093 4.093 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.093 4.093 sum_up_and_integrate 119 10.3 0.064 0.066 4.050 4.064 integrate_v_rspace 119 11.3 0.003 0.003 3.985 3.998 qs_ot_get_p 119 10.4 0.001 0.001 3.338 3.474 mp_waitall_1 94719 16.7 2.342 3.452 2.342 3.452 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.055 3.451 dbcsr_complete_redistribute 329 12.2 0.301 0.308 2.023 2.849 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.181 2.652 apply_single 119 13.6 0.000 0.000 2.181 2.652 pw_transfer 1439 11.6 0.069 0.069 2.637 2.649 calculate_first_density_matrix 1 7.0 0.000 0.000 2.628 2.629 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.538 2.550 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.726 2.548 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.426 2.456 make_m2s 4572 13.5 0.037 0.037 2.270 2.410 calculate_dm_sparse 119 9.5 0.000 0.000 2.323 2.339 mp_alltoall_i22 627 13.8 1.459 2.314 1.459 2.314 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.482 2.296 make_images 4572 14.5 0.357 0.389 2.151 2.291 density_rs2pw 119 9.7 0.004 0.004 2.144 2.186 fft_wrap_pw1pw2_140 487 13.2 0.618 0.622 2.149 2.164 grid_integrate_task_list 119 12.3 2.094 2.137 2.094 2.137 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.036 2.088 ot_diis_step 108 11.5 0.014 0.014 2.013 2.014 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.976 1.978 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.972 1.973 acc_transpose_blocks 9144 15.5 0.044 0.045 1.901 1.935 mp_sum_l 7287 12.8 0.965 1.854 0.965 1.854 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.796 1.798 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.714 1.758 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.620 1.621 fft3d_ps 1201 14.6 0.594 0.605 1.554 1.564 grid_collocate_task_list 119 9.7 1.532 1.563 1.532 1.563 rs_pw_transfer 974 11.9 0.009 0.009 1.460 1.494 wfi_extrapolate 11 7.9 0.001 0.001 1.401 1.401 potential_pw2rs 119 12.3 0.014 0.014 1.383 1.393 cp_fm_cholesky_invert 11 10.9 1.389 1.392 1.389 1.392 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.340 1.340 cp_fm_diag_elpa_base 50 14.0 1.190 1.245 1.338 1.338 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.330 1.338 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.302 1.322 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.022 1.229 jit_kernel_multiply 5 15.4 0.799 1.196 0.799 1.196 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.123 1.138 acc_transpose_blocks_sync 27432 16.5 1.104 1.135 1.104 1.135 mp_alltoall_d11v 2130 13.8 1.094 1.130 1.094 1.130 make_images_data 4572 15.5 0.045 0.049 0.938 1.113 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.028 qs_create_task_list 11 7.9 0.023 0.024 0.952 0.963 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.945 0.958 generate_qs_task_list 11 8.9 0.369 0.388 0.929 0.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.770000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=726.545455, yerr=14.630998 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 500.658176E+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 491705. 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 0.050 0.129 84.492 84.494 qs_mol_dyn_low 1 2.0 0.004 0.008 83.949 83.983 qs_forces 11 3.9 0.004 0.008 83.872 83.874 qs_energies 11 4.9 0.002 0.008 80.920 80.940 scf_env_do_scf 11 5.9 0.001 0.002 70.962 70.964 scf_env_do_scf_inner_loop 99 6.5 0.008 0.042 65.398 65.399 dbcsr_multiply_generic 2055 12.4 0.106 0.110 52.390 52.745 qs_scf_new_mos 99 7.5 0.001 0.001 48.041 48.181 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.041 48.181 ot_scf_mini 99 9.5 0.002 0.003 45.627 45.716 multiply_cannon 2055 13.4 0.182 0.187 43.907 44.856 velocity_verlet 10 3.0 0.001 0.002 43.925 43.925 multiply_cannon_loop 2055 14.4 1.788 1.838 42.970 43.854 ot_mini 99 10.5 0.001 0.001 27.273 27.360 qs_ot_get_derivative 99 11.5 0.001 0.001 20.426 20.525 multiply_cannon_multrec 49320 15.4 11.424 12.200 18.013 18.870 rebuild_ks_matrix 110 8.3 0.001 0.001 14.634 14.775 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 14.634 14.774 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.818 12.945 mp_waitall_1 220248 16.4 11.438 12.452 11.438 12.452 multiply_cannon_sync_h2d 49320 15.4 9.655 10.191 9.655 10.191 qs_ot_get_p 110 10.4 0.002 0.014 9.823 9.926 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.736 8.304 multiply_cannon_metrocomm3 49320 15.4 0.085 0.089 7.012 8.121 init_scf_run 11 5.9 0.000 0.001 7.753 7.753 scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.753 7.753 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.211 7.742 apply_single 110 13.6 0.000 0.001 7.211 7.742 sum_up_and_integrate 110 10.3 0.036 0.043 7.071 7.085 integrate_v_rspace 110 11.3 0.003 0.004 7.035 7.057 dbcsr_mm_accdrv_process 87628 16.1 2.999 3.134 6.445 6.996 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.625 6.767 calculate_rho_elec 110 8.6 0.021 0.026 6.625 6.766 qs_ot_p2m_diag 48 11.0 0.013 0.021 6.576 6.604 ot_diis_step 99 11.5 0.005 0.005 6.577 6.577 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.756 5.758 init_scf_loop 11 6.9 0.001 0.004 5.537 5.537 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.393 5.445 mp_sum_l 6594 12.7 4.248 5.238 4.248 5.238 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.185 5.208 cp_fm_diag_elpa_base 48 14.0 5.172 5.196 5.183 5.206 rs_pw_transfer 902 11.9 0.011 0.013 3.712 4.381 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 4.226 4.231 calculate_dm_sparse 110 9.5 0.001 0.001 4.064 4.166 wfi_extrapolate 11 7.9 0.001 0.001 4.050 4.050 density_rs2pw 110 9.6 0.004 0.005 3.346 4.024 make_m2s 4110 13.4 0.061 0.067 3.839 3.936 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.651 3.913 make_images 4110 14.4 0.177 0.189 3.744 3.843 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.737 3.795 jit_kernel_multiply 13 15.9 3.172 3.663 3.172 3.663 calculate_first_density_matrix 1 7.0 0.001 0.003 3.596 3.603 grid_integrate_task_list 110 12.3 3.250 3.399 3.250 3.399 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.253 3.320 prepare_preconditioner 11 7.9 0.000 0.000 3.288 3.303 make_preconditioner 11 8.9 0.000 0.001 3.288 3.303 pw_transfer 1331 11.6 0.055 0.067 3.080 3.158 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.090 3.133 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.992 3.071 mp_waitany 14300 13.8 1.898 2.678 1.898 2.678 fft_wrap_pw1pw2_140 451 13.1 0.458 0.509 2.559 2.653 acc_transpose_blocks 49320 15.4 0.209 0.217 2.525 2.622 potential_pw2rs 110 12.3 0.006 0.007 2.593 2.611 mp_alltoall_d11v 2046 13.8 2.034 2.454 2.034 2.454 grid_collocate_task_list 110 9.6 2.159 2.369 2.159 2.369 fft3d_ps 1111 14.6 0.782 0.868 2.177 2.230 mp_sum_d 3889 11.9 1.591 2.155 1.591 2.155 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.942 1.971 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.948 1.970 make_images_data 4110 15.4 0.044 0.048 1.736 1.863 cp_fm_cholesky_invert 11 10.9 1.792 1.796 1.792 1.796 hybrid_alltoall_any 4261 16.3 0.086 0.493 1.508 1.784 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.494000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.909091, yerr=2.466302 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 591.048704E+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 1319673. 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 0.019 0.042 69.955 69.956 qs_mol_dyn_low 1 2.0 0.003 0.004 69.627 69.636 qs_forces 11 3.9 0.004 0.012 69.559 69.560 qs_energies 11 4.9 0.002 0.008 66.180 66.185 scf_env_do_scf 11 5.9 0.001 0.002 56.907 56.910 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.357 49.358 dbcsr_multiply_generic 2055 12.4 0.116 0.126 38.261 38.493 velocity_verlet 10 3.0 0.001 0.002 36.152 36.153 qs_scf_new_mos 99 7.5 0.001 0.001 33.011 33.181 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.010 33.180 multiply_cannon 2055 13.4 0.224 0.244 31.700 32.906 ot_scf_mini 99 9.5 0.003 0.004 31.350 31.504 multiply_cannon_loop 2055 14.4 1.154 1.178 30.460 31.340 ot_mini 99 10.5 0.001 0.001 18.281 18.437 multiply_cannon_multrec 24660 15.4 7.022 8.867 14.354 16.023 rebuild_ks_matrix 110 8.3 0.000 0.000 13.832 13.928 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 13.832 13.928 qs_ot_get_derivative 99 11.5 0.001 0.001 12.513 12.667 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.147 12.230 mp_waitall_1 176588 16.5 7.599 10.044 7.599 10.044 multiply_cannon_metrocomm3 24660 15.4 0.072 0.076 5.199 8.385 multiply_cannon_sync_h2d 24660 15.4 6.354 7.537 6.354 7.537 init_scf_loop 11 6.9 0.001 0.005 7.514 7.515 dbcsr_mm_accdrv_process 52282 16.1 5.647 6.600 7.137 7.478 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.453 7.101 apply_single 110 13.6 0.000 0.001 6.453 7.101 init_scf_run 11 5.9 0.000 0.001 6.819 6.819 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.818 6.819 sum_up_and_integrate 110 10.3 0.052 0.059 6.650 6.665 qs_ot_get_p 110 10.4 0.001 0.002 6.465 6.635 integrate_v_rspace 110 11.3 0.002 0.003 6.598 6.615 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.378 6.447 calculate_rho_elec 110 8.6 0.040 0.048 6.378 6.447 ot_diis_step 99 11.5 0.010 0.010 5.719 5.719 prepare_preconditioner 11 7.9 0.000 0.000 5.455 5.470 make_preconditioner 11 8.9 0.000 0.001 5.455 5.470 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.690 5.422 make_full_inverse_cholesky 11 9.9 0.000 0.001 5.017 5.173 make_m2s 4110 13.4 0.057 0.060 4.207 4.663 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.548 4.567 make_images 4110 14.4 0.410 0.465 4.100 4.554 cp_dbcsr_syevd 48 12.0 0.003 0.005 4.087 4.087 pw_transfer 1331 11.6 0.067 0.074 3.651 3.785 density_rs2pw 110 9.6 0.005 0.006 3.285 3.778 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.544 3.680 calculate_dm_sparse 110 9.5 0.001 0.001 3.463 3.645 cp_fm_diag_elpa 48 13.0 0.000 0.001 3.526 3.539 cp_fm_diag_elpa_base 48 14.0 3.476 3.493 3.521 3.535 rs_pw_transfer 902 11.9 0.013 0.014 2.983 3.522 wfi_extrapolate 11 7.9 0.001 0.001 3.518 3.518 grid_integrate_task_list 110 12.3 3.160 3.382 3.160 3.382 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.258 3.343 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.245 3.247 calculate_first_density_matrix 1 7.0 0.000 0.003 3.021 3.191 fft_wrap_pw1pw2_140 451 13.1 0.522 0.538 3.037 3.176 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.903 2.956 make_images_data 4110 15.4 0.049 0.054 2.292 2.781 hybrid_alltoall_any 4261 16.3 0.107 0.449 2.028 2.769 fft3d_ps 1111 14.6 1.106 1.326 2.514 2.667 grid_collocate_task_list 110 9.6 2.099 2.543 2.099 2.543 cp_fm_cholesky_invert 11 10.9 2.504 2.511 2.504 2.511 mp_sum_l 6594 12.7 1.731 2.454 1.731 2.454 potential_pw2rs 110 12.3 0.008 0.009 2.420 2.430 jit_kernel_multiply 10 16.3 1.134 2.236 1.134 2.236 mp_alltoall_d11v 2046 13.8 1.941 2.235 1.941 2.235 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.037 2.211 acc_transpose_blocks 24660 15.4 0.116 0.119 1.987 2.011 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.952 1.977 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.922 1.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.844 1.854 mp_waitany 10164 13.8 1.268 1.820 1.268 1.820 multiply_cannon_metrocomm4 22605 15.4 0.080 0.084 0.786 1.636 mp_allgather_i34 2055 14.4 0.547 1.590 0.547 1.590 rs_pw_transfer_RS2PW_140 121 11.5 0.207 0.219 1.009 1.542 mp_irecv_dv 57340 16.2 0.656 1.516 0.656 1.516 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.385 1.488 dbcsr_complete_redistribute 325 12.2 0.241 0.315 1.134 1.403 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.956000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.818182, yerr=6.057575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 670.777344E+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 0.049 0.071 62.008 62.015 qs_mol_dyn_low 1 2.0 0.003 0.003 61.519 61.644 qs_forces 11 3.9 0.003 0.003 61.023 61.029 qs_energies 11 4.9 0.002 0.002 57.764 57.772 scf_env_do_scf 11 5.9 0.000 0.001 49.245 49.245 scf_env_do_scf_inner_loop 99 6.5 0.003 0.012 40.737 40.737 velocity_verlet 10 3.0 0.002 0.004 33.304 33.318 dbcsr_multiply_generic 2055 12.4 0.106 0.110 29.465 29.730 qs_scf_new_mos 99 7.5 0.001 0.001 25.552 25.700 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.551 25.699 multiply_cannon 2055 13.4 0.210 0.223 22.979 24.472 ot_scf_mini 99 9.5 0.002 0.002 24.307 24.456 multiply_cannon_loop 2055 14.4 0.812 0.843 21.904 23.361 ot_mini 99 10.5 0.001 0.001 14.037 14.187 rebuild_ks_matrix 110 8.3 0.000 0.000 12.467 12.628 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.467 12.627 multiply_cannon_multrec 16440 15.4 3.635 4.690 10.207 11.275 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.944 11.088 mp_waitall_1 139946 16.5 7.106 10.278 7.106 10.278 qs_ot_get_derivative 99 11.5 0.001 0.001 9.613 9.762 init_scf_loop 11 6.9 0.000 0.000 8.470 8.471 multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.494 7.686 dbcsr_mm_accdrv_process 34862 16.1 5.694 6.083 6.414 6.734 prepare_preconditioner 11 7.9 0.000 0.000 6.698 6.718 make_preconditioner 11 8.9 0.000 0.000 6.698 6.718 sum_up_and_integrate 110 10.3 0.060 0.061 6.604 6.619 integrate_v_rspace 110 11.3 0.003 0.003 6.544 6.559 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.038 6.380 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.088 6.096 calculate_rho_elec 110 8.6 0.059 0.059 6.087 6.095 init_scf_run 11 5.9 0.000 0.001 6.093 6.093 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.092 6.093 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.122 5.723 apply_single 110 13.6 0.000 0.000 5.122 5.723 qs_ot_get_p 110 10.4 0.001 0.001 5.450 5.636 make_m2s 4110 13.4 0.050 0.051 4.182 4.485 density_rs2pw 110 9.6 0.004 0.005 3.155 4.453 ot_diis_step 99 11.5 0.011 0.011 4.394 4.394 make_images 4110 14.4 0.401 0.525 4.069 4.373 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.339 4.176 rs_pw_transfer 902 11.9 0.010 0.011 2.751 4.028 multiply_cannon_sync_h2d 16440 15.4 3.212 3.877 3.212 3.877 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.801 3.805 pw_transfer 1331 11.6 0.065 0.073 3.664 3.673 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.557 3.568 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.435 3.435 grid_integrate_task_list 110 12.3 3.183 3.425 3.183 3.425 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.159 3.160 fft_wrap_pw1pw2_140 451 13.1 0.639 0.648 3.069 3.081 wfi_extrapolate 11 7.9 0.001 0.001 3.011 3.012 calculate_first_density_matrix 1 7.0 0.000 0.000 2.987 2.987 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.901 2.911 cp_fm_diag_elpa_base 48 14.0 2.834 2.867 2.899 2.910 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.798 2.859 make_images_data 4110 15.4 0.045 0.050 2.364 2.742 hybrid_alltoall_any 4261 16.3 0.110 0.381 2.085 2.724 calculate_dm_sparse 110 9.5 0.001 0.001 2.645 2.669 cp_fm_cholesky_invert 11 10.9 2.627 2.633 2.627 2.633 grid_collocate_task_list 110 9.6 2.122 2.518 2.122 2.518 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.426 2.514 mp_waitany 17072 13.8 1.201 2.513 1.201 2.513 multiply_cannon_metrocomm4 14385 15.4 0.047 0.051 0.887 2.456 mp_sum_l 6594 12.7 1.686 2.431 1.686 2.431 fft3d_ps 1111 14.6 1.089 1.102 2.378 2.386 potential_pw2rs 110 12.3 0.011 0.012 2.320 2.331 mp_irecv_dv 48980 15.7 0.813 2.321 0.813 2.321 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.183 0.914 2.183 mp_alltoall_d11v 2046 13.8 1.748 2.095 1.748 2.095 qs_energies_init_hamiltonians 11 5.9 0.015 0.018 1.980 1.986 dbcsr_complete_redistribute 325 12.2 0.344 0.383 1.453 1.904 cp_fm_upper_to_full 70 14.2 1.368 1.744 1.368 1.744 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.718 1.736 acc_transpose_blocks 16440 15.4 0.078 0.080 1.670 1.718 cp_fm_cholesky_decompose 22 10.9 1.581 1.602 1.581 1.602 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.588 1.599 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.477 mp_allgather_i34 2055 14.4 0.389 1.474 0.389 1.474 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.971 1.406 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.286 1.298 rs_gather_matrices 110 12.3 0.232 0.259 0.960 1.269 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.015000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=635.454545, yerr=8.648317 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 745.492480E+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 0.020 0.049 67.795 67.797 qs_mol_dyn_low 1 2.0 0.003 0.003 67.106 67.119 qs_forces 11 3.9 0.008 0.038 67.030 67.040 qs_energies 11 4.9 0.041 0.320 63.542 63.558 scf_env_do_scf 11 5.9 0.001 0.001 54.428 54.430 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.794 42.794 velocity_verlet 10 3.0 0.002 0.002 37.585 37.587 dbcsr_multiply_generic 2055 12.4 0.113 0.119 30.898 31.149 qs_scf_new_mos 99 7.5 0.001 0.001 27.674 27.781 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.674 27.781 ot_scf_mini 99 9.5 0.003 0.003 25.985 26.081 multiply_cannon 2055 13.4 0.236 0.254 23.800 24.873 multiply_cannon_loop 2055 14.4 1.400 1.496 22.464 23.240 ot_mini 99 10.5 0.001 0.001 14.903 15.006 multiply_cannon_multrec 24660 15.4 4.142 6.946 13.384 14.515 rebuild_ks_matrix 110 8.3 0.000 0.000 12.265 12.383 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.265 12.383 init_scf_loop 11 6.9 0.001 0.003 11.594 11.595 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.809 10.913 qs_ot_get_derivative 99 11.5 0.001 0.001 10.710 10.798 dbcsr_mm_accdrv_process 52304 16.0 7.983 9.149 9.084 10.077 prepare_preconditioner 11 7.9 0.000 0.000 9.837 9.854 make_preconditioner 11 8.9 0.000 0.001 9.837 9.854 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.072 9.512 sum_up_and_integrate 110 10.3 0.068 0.071 6.549 6.561 integrate_v_rspace 110 11.3 0.003 0.003 6.482 6.493 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.163 6.173 calculate_rho_elec 110 8.6 0.078 0.082 6.162 6.173 qs_ot_get_p 110 10.4 0.001 0.001 5.986 6.117 mp_waitall_1 121746 16.5 4.124 6.048 4.124 6.048 init_scf_run 11 5.9 0.000 0.001 5.954 5.955 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.954 5.955 make_m2s 4110 13.4 0.058 0.060 5.431 5.696 make_images 4110 14.4 0.581 0.696 5.292 5.554 cp_fm_upper_to_full 70 14.2 3.321 4.802 3.321 4.802 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.062 4.160 apply_single 110 13.6 0.000 0.000 4.061 4.159 ot_diis_step 99 11.5 0.011 0.011 4.152 4.152 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.094 4.111 dbcsr_complete_redistribute 325 12.2 0.439 0.495 2.672 3.798 pw_transfer 1331 11.6 0.065 0.074 3.760 3.794 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.654 3.691 density_rs2pw 110 9.6 0.004 0.004 3.055 3.578 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.511 3.558 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.526 3.526 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.376 3.424 grid_integrate_task_list 110 12.3 3.260 3.420 3.260 3.420 calculate_dm_sparse 110 9.5 0.001 0.001 3.290 3.332 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.144 3.254 fft_wrap_pw1pw2_140 451 13.1 0.668 0.695 3.130 3.172 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.398 3.134 wfi_extrapolate 11 7.9 0.001 0.001 2.998 2.998 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.964 2.974 cp_fm_diag_elpa_base 48 14.0 2.815 2.875 2.962 2.972 rs_pw_transfer 902 11.9 0.010 0.011 2.473 2.932 make_images_data 4110 15.4 0.048 0.052 2.648 2.924 calculate_first_density_matrix 1 7.0 0.000 0.002 2.858 2.861 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.756 2.854 hybrid_alltoall_any 4261 16.3 0.124 0.464 2.342 2.850 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.824 2.825 mp_alltoall_i22 605 13.7 1.632 2.779 1.632 2.779 cp_fm_cholesky_invert 11 10.9 2.693 2.703 2.693 2.703 acc_transpose_blocks 24660 15.4 0.110 0.114 2.433 2.641 multiply_cannon_sync_h2d 24660 15.4 2.367 2.550 2.367 2.550 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.472 grid_collocate_task_list 110 9.6 2.225 2.457 2.225 2.457 fft3d_ps 1111 14.6 1.082 1.113 2.412 2.425 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.319 2.332 potential_pw2rs 110 12.3 0.013 0.013 2.198 2.206 mp_alltoall_d11v 2046 13.8 1.761 2.106 1.761 2.106 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.846 1.866 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.800 1.837 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.701 1.714 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.613 1.713 cp_fm_cholesky_decompose 22 10.9 1.641 1.692 1.641 1.692 mp_waitany 13376 13.8 1.118 1.622 1.118 1.622 mp_sum_l 6594 12.7 0.987 1.618 0.987 1.618 jit_kernel_multiply 7 15.6 0.761 1.576 0.761 1.576 acc_transpose_blocks_sync 73980 16.4 1.383 1.566 1.383 1.566 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.853 1.493 mp_irecv_dv 62702 16.1 0.749 1.411 0.749 1.411 mp_allgather_i34 2055 14.4 0.423 1.406 0.423 1.406 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.797000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=703.363636, yerr=12.264307 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 853.725184E+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 0.026 0.065 57.549 57.551 qs_mol_dyn_low 1 2.0 0.003 0.003 57.245 57.255 qs_forces 11 3.9 0.003 0.003 57.167 57.175 qs_energies 11 4.9 0.001 0.002 53.454 53.468 scf_env_do_scf 11 5.9 0.000 0.001 43.976 43.976 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 36.252 36.253 velocity_verlet 10 3.0 0.002 0.002 31.619 31.623 dbcsr_multiply_generic 2055 12.4 0.105 0.110 24.560 24.735 qs_scf_new_mos 99 7.5 0.001 0.001 21.104 21.188 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.104 21.188 multiply_cannon 2055 13.4 0.237 0.243 18.998 20.329 ot_scf_mini 99 9.5 0.002 0.002 19.862 19.947 multiply_cannon_loop 2055 14.4 0.605 0.633 17.754 18.028 rebuild_ks_matrix 110 8.3 0.000 0.000 11.968 12.019 qs_ks_build_kohn_sham_matrix 110 9.3 0.018 0.027 11.968 12.018 ot_mini 99 10.5 0.001 0.001 10.958 11.047 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.619 10.667 multiply_cannon_multrec 8220 15.4 3.286 4.762 8.002 9.391 mp_waitall_1 103326 16.6 6.296 8.401 6.296 8.401 init_scf_loop 11 6.9 0.000 0.000 7.676 7.677 qs_ot_get_derivative 99 11.5 0.001 0.001 7.199 7.282 sum_up_and_integrate 110 10.3 0.079 0.080 6.538 6.553 integrate_v_rspace 110 11.3 0.003 0.004 6.459 6.472 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.367 6.379 calculate_rho_elec 110 8.6 0.115 0.116 6.366 6.379 init_scf_run 11 5.9 0.000 0.001 6.308 6.308 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.307 6.307 prepare_preconditioner 11 7.9 0.000 0.000 5.994 6.006 make_preconditioner 11 8.9 0.000 0.000 5.994 6.006 dbcsr_mm_accdrv_process 17442 15.9 3.375 4.544 4.577 5.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.577 5.653 qs_ot_get_p 110 10.4 0.001 0.001 4.930 5.021 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.239 4.756 make_m2s 4110 13.4 0.038 0.039 4.212 4.456 make_images 4110 14.4 0.654 0.716 4.084 4.325 pw_transfer 1331 11.6 0.066 0.072 3.947 3.970 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.840 3.866 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.789 3.822 apply_single 110 13.6 0.000 0.000 3.789 3.822 ot_diis_step 99 11.5 0.012 0.012 3.737 3.737 calculate_dm_sparse 110 9.5 0.001 0.001 3.604 3.649 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.546 3.550 grid_integrate_task_list 110 12.3 3.353 3.521 3.353 3.521 calculate_first_density_matrix 1 7.0 0.000 0.000 3.427 3.428 density_rs2pw 110 9.6 0.004 0.004 3.043 3.418 fft_wrap_pw1pw2_140 451 13.1 0.832 0.846 3.313 3.347 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.205 3.205 cp_fm_cholesky_invert 11 10.9 2.865 2.869 2.865 2.869 wfi_extrapolate 11 7.9 0.001 0.001 2.777 2.777 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.694 2.702 hybrid_alltoall_any 4261 16.3 0.201 0.857 2.268 2.683 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.614 2.621 cp_fm_diag_elpa_base 48 14.0 2.557 2.579 2.612 2.619 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.582 2.596 rs_pw_transfer 902 11.9 0.010 0.010 2.192 2.591 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.574 2.576 grid_collocate_task_list 110 9.6 2.315 2.571 2.315 2.571 make_images_data 4110 15.4 0.041 0.047 2.238 2.562 multiply_cannon_sync_h2d 8220 15.4 2.336 2.456 2.336 2.456 fft3d_ps 1111 14.6 1.137 1.187 2.387 2.404 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.161 2.178 potential_pw2rs 110 12.3 0.015 0.016 2.072 2.074 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.010 2.061 mp_alltoall_d11v 2046 13.8 1.763 2.041 1.763 2.041 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 1.997 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.911 1.962 acc_transpose_blocks 8220 15.4 0.039 0.041 1.877 1.923 cp_fm_cholesky_decompose 22 10.9 1.673 1.692 1.673 1.692 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.680 1.687 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.518 1.647 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.997 1.613 dbcsr_complete_redistribute 325 12.2 0.591 0.612 1.501 1.585 mp_waitany 9240 13.8 1.070 1.498 1.070 1.498 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.481 1.494 mp_allgather_i34 2055 14.4 0.415 1.478 0.415 1.478 mp_irecv_dv 24056 15.7 0.455 1.445 0.455 1.445 jit_kernel_multiply 8 15.5 0.894 1.398 0.894 1.398 qs_create_task_list 11 7.9 0.006 0.006 1.231 1.334 generate_qs_task_list 11 8.9 0.377 0.449 1.225 1.328 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.236 1.277 rs_pw_transfer_RS2PW_140 121 11.5 0.164 0.167 0.812 1.221 acc_transpose_blocks_kernels 8220 16.4 0.113 0.115 1.155 1.164 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.551000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.636364, yerr=9.688538 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 1.377419E+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 0.028 0.061 90.318 90.328 qs_mol_dyn_low 1 2.0 0.003 0.003 89.907 89.948 qs_forces 11 3.9 0.003 0.003 89.613 89.618 qs_energies 11 4.9 0.005 0.006 85.392 85.397 scf_env_do_scf 11 5.9 0.001 0.001 74.261 74.261 velocity_verlet 10 3.0 0.002 0.002 56.671 56.705 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.994 45.996 dbcsr_multiply_generic 2055 12.4 0.119 0.124 30.678 30.810 init_scf_loop 11 6.9 0.000 0.000 28.193 28.198 qs_scf_new_mos 99 7.5 0.001 0.001 27.628 27.705 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.627 27.704 prepare_preconditioner 11 7.9 0.000 0.000 26.146 26.160 make_preconditioner 11 8.9 0.000 0.000 26.146 26.160 ot_scf_mini 99 9.5 0.002 0.002 25.835 25.910 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.420 25.617 multiply_cannon 2055 13.4 0.336 0.360 23.429 24.100 multiply_cannon_loop 2055 14.4 0.818 0.840 21.611 22.018 cp_fm_upper_to_full 70 14.2 12.578 18.019 12.578 18.019 ot_mini 99 10.5 0.001 0.001 14.652 14.723 rebuild_ks_matrix 110 8.3 0.001 0.001 14.234 14.323 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.015 14.234 14.323 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.871 12.951 multiply_cannon_multrec 8220 15.4 4.058 4.207 10.425 10.735 dbcsr_complete_redistribute 325 12.2 1.115 1.149 7.420 10.620 qs_ot_get_derivative 99 11.5 0.001 0.001 9.858 9.934 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.392 9.599 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.710 8.895 mp_waitall_1 84994 16.7 7.810 8.622 7.810 8.622 mp_alltoall_i22 605 13.7 5.408 8.596 5.408 8.596 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.751 7.788 calculate_rho_elec 110 8.6 0.227 0.228 7.751 7.788 sum_up_and_integrate 110 10.3 0.150 0.153 7.369 7.381 integrate_v_rspace 110 11.3 0.004 0.004 7.219 7.232 init_scf_run 11 5.9 0.000 0.001 6.769 6.769 scf_env_initial_rho_setup 11 6.9 0.007 0.007 6.768 6.769 dbcsr_mm_accdrv_process 11614 15.7 3.990 4.431 6.220 6.627 qs_ot_get_p 110 10.4 0.001 0.001 5.884 5.977 make_m2s 4110 13.4 0.043 0.044 5.393 5.902 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.943 5.716 apply_single 110 13.6 0.000 0.000 4.943 5.715 make_images 4110 14.4 0.888 0.945 5.206 5.715 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.097 5.566 cp_fm_cholesky_invert 11 10.9 5.337 5.341 5.337 5.341 pw_transfer 1331 11.6 0.075 0.075 5.007 5.012 fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.889 4.895 ot_diis_step 99 11.5 0.015 0.016 4.777 4.777 fft_wrap_pw1pw2_140 451 13.1 1.336 1.341 4.261 4.273 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.233 4.239 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.295 3.808 grid_integrate_task_list 110 12.3 3.717 3.800 3.717 3.800 density_rs2pw 110 9.6 0.004 0.004 3.716 3.759 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.715 3.716 qs_energies_init_hamiltonians 11 5.9 0.003 0.006 3.693 3.697 hybrid_alltoall_any 4261 16.3 0.263 0.562 2.830 3.572 calculate_dm_sparse 110 9.5 0.001 0.001 3.486 3.513 make_images_data 4110 15.4 0.044 0.047 2.836 3.478 wfi_extrapolate 11 7.9 0.001 0.001 3.467 3.467 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.436 3.437 multiply_cannon_sync_h2d 8220 15.4 3.145 3.175 3.145 3.175 calculate_first_density_matrix 1 7.0 0.000 0.000 3.172 3.173 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.110 3.110 cp_fm_diag_elpa_base 48 14.0 2.579 2.770 3.108 3.108 fft3d_ps 1111 14.6 1.299 1.304 2.822 2.832 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.734 2.770 grid_collocate_task_list 110 9.6 2.703 2.726 2.703 2.726 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.673 2.713 potential_pw2rs 110 12.3 0.021 0.021 2.391 2.394 jit_kernel_multiply 10 15.1 2.035 2.346 2.035 2.346 rs_pw_transfer 902 11.9 0.010 0.011 2.283 2.326 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.198 2.275 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.107 2.187 mp_alltoall_d11v 2046 13.8 1.974 2.082 1.974 2.082 cp_fm_cholesky_decompose 22 10.9 1.988 2.016 1.988 2.016 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.992 2.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.962 1.972 qs_create_task_list 11 7.9 0.004 0.005 1.890 1.940 generate_qs_task_list 11 8.9 0.734 0.788 1.886 1.936 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.840 1.899 acc_transpose_blocks 8220 15.4 0.040 0.041 1.772 1.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.328000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1246.181818, yerr=60.455571 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 627.294208E+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 1804985. 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 0.028 0.064 209.144 209.145 qs_mol_dyn_low 1 2.0 0.003 0.003 208.623 208.637 qs_forces 11 3.9 0.005 0.005 207.716 207.722 qs_energies 11 4.9 0.002 0.005 202.058 202.086 scf_env_do_scf 11 5.9 0.001 0.002 184.846 184.850 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 163.974 163.976 dbcsr_multiply_generic 2507 12.6 0.177 0.181 124.934 125.782 velocity_verlet 10 3.0 0.008 0.030 124.470 124.479 qs_scf_new_mos 117 7.6 0.001 0.001 123.784 124.078 qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.783 124.077 ot_scf_mini 117 9.6 0.003 0.004 117.133 117.413 multiply_cannon 2507 13.6 0.238 0.249 101.744 103.767 multiply_cannon_loop 2507 14.6 2.362 2.456 99.592 101.680 ot_mini 117 10.6 0.001 0.001 65.585 65.979 multiply_cannon_multrec 60168 15.6 32.280 34.380 42.209 44.022 qs_ot_get_derivative 117 11.6 0.001 0.001 40.777 41.084 rebuild_ks_matrix 128 8.3 0.001 0.001 33.785 34.418 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.785 34.417 mp_waitall_1 267128 16.5 27.855 31.381 27.855 31.381 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.310 30.897 qs_ot_get_p 128 10.4 0.001 0.001 29.449 29.776 multiply_cannon_sync_h2d 60168 15.6 26.838 28.942 26.838 28.942 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.568 25.669 apply_single 128 13.6 0.001 0.001 24.568 25.669 ot_diis_step 117 11.6 0.008 0.008 24.569 24.570 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.935 23.082 init_scf_loop 11 6.9 0.039 0.310 20.798 20.800 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.302 20.303 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.705 18.936 multiply_cannon_metrocomm3 60168 15.6 0.118 0.124 15.629 18.053 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.292 17.321 cp_fm_diag_elpa_base 83 14.4 17.223 17.272 17.288 17.318 prepare_preconditioner 11 7.9 0.000 0.000 15.858 15.903 make_preconditioner 11 8.9 0.000 0.001 15.858 15.903 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.101 15.275 sum_up_and_integrate 128 10.3 0.089 0.107 14.216 14.236 integrate_v_rspace 128 11.3 0.004 0.005 14.127 14.149 make_m2s 5014 13.6 0.104 0.113 13.792 14.077 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.861 14.008 calculate_rho_elec 128 8.7 0.046 0.065 13.861 14.008 make_images 5014 14.6 0.400 0.420 13.616 13.906 init_scf_run 11 5.9 0.000 0.001 13.038 13.039 scf_env_initial_rho_setup 11 6.9 0.001 0.002 13.038 13.039 dbcsr_mm_accdrv_process 124484 16.2 4.537 4.862 9.478 10.400 density_rs2pw 128 9.7 0.006 0.007 7.140 10.319 mp_sum_l 7950 12.9 8.148 9.681 8.148 9.681 wfi_extrapolate 11 7.9 0.001 0.001 9.228 9.228 cp_fm_cholesky_invert 11 10.9 9.079 9.087 9.079 9.087 rs_pw_transfer 1046 11.9 0.016 0.019 5.802 8.987 calculate_dm_sparse 128 9.5 0.001 0.001 8.779 8.917 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.532 8.901 multiply_cannon_metrocomm1 60168 15.6 0.095 0.100 5.771 8.330 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.934 8.057 pw_transfer 1547 11.6 0.074 0.088 7.769 7.947 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.566 7.743 make_images_data 5014 15.6 0.069 0.075 6.746 7.588 grid_integrate_task_list 128 12.3 7.085 7.535 7.085 7.535 hybrid_alltoall_any 5200 16.5 0.298 2.287 5.923 7.267 fft_wrap_pw1pw2_140 523 13.2 1.281 1.334 6.635 6.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.699 6.712 grid_collocate_task_list 128 9.7 4.667 5.987 4.667 5.987 mp_waitany 16020 13.9 2.745 5.936 2.745 5.936 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.793 5.917 mp_alltoall_d11v 2415 14.1 4.177 5.797 4.177 5.797 fft3d_ps 1291 14.7 2.133 2.780 5.322 5.656 rs_pw_transfer_RS2PW_140 139 11.5 0.281 0.301 2.174 5.381 potential_pw2rs 128 12.3 0.009 0.011 4.591 4.619 cp_fm_cholesky_decompose 22 10.9 4.590 4.604 4.590 4.604 mp_sum_d 4465 12.1 3.415 4.206 3.415 4.206 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.145000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.454545, yerr=4.979296 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/16/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 2.200017E+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 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 840.732672E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473827979536 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57636. MP_Allreduce 11185 956. MP_Sync 88 MP_Alltoall 1983 6169510. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.091 194.529 194.534 qs_mol_dyn_low 1 2.0 0.006 0.029 193.773 193.789 qs_forces 11 3.9 0.059 0.427 193.687 193.693 qs_energies 11 4.9 0.044 0.321 186.430 186.450 scf_env_do_scf 11 5.9 0.001 0.003 169.036 169.084 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 136.021 136.023 velocity_verlet 10 3.0 0.002 0.003 121.012 121.013 dbcsr_multiply_generic 2529 12.6 0.192 0.198 98.798 100.080 qs_scf_new_mos 118 7.6 0.001 0.001 95.835 96.367 qs_scf_loop_do_ot 118 8.6 0.001 0.001 95.835 96.367 ot_scf_mini 118 9.6 0.004 0.005 90.968 91.503 multiply_cannon 2529 13.6 0.507 0.564 78.387 83.009 multiply_cannon_loop 2529 14.6 1.570 1.639 74.971 77.845 ot_mini 118 10.6 0.001 0.001 51.116 51.659 mp_waitall_1 216598 16.6 24.822 40.152 24.822 40.152 multiply_cannon_multrec 30348 15.6 20.984 25.734 31.891 36.996 rebuild_ks_matrix 129 8.3 0.001 0.001 33.284 34.032 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 33.283 34.032 init_scf_loop 11 6.9 0.001 0.006 32.925 32.964 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.923 30.619 multiply_cannon_metrocomm3 30348 15.6 0.096 0.101 16.346 29.800 qs_ot_get_derivative 118 11.6 0.001 0.002 28.658 29.180 prepare_preconditioner 11 7.9 0.000 0.001 28.260 28.334 make_preconditioner 11 8.9 0.000 0.001 28.260 28.334 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.955 27.503 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.581 23.814 apply_single 129 13.6 0.001 0.001 22.580 23.813 qs_ot_get_p 129 10.4 0.001 0.001 21.735 22.365 ot_diis_step 118 11.6 0.015 0.015 22.280 22.282 multiply_cannon_sync_h2d 30348 15.6 17.972 20.840 17.972 20.840 qs_ot_p2m_diag 84 11.4 0.289 0.612 16.832 16.867 cp_fm_cholesky_invert 11 10.9 16.522 16.534 16.522 16.534 make_m2s 5058 13.6 0.095 0.101 14.353 16.067 make_images 5058 14.6 1.191 1.401 14.140 15.852 cp_dbcsr_syevd 84 12.4 0.006 0.006 15.518 15.617 sum_up_and_integrate 129 10.3 0.118 0.135 14.796 14.826 integrate_v_rspace 129 11.3 0.004 0.007 14.678 14.713 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.260 14.291 calculate_rho_elec 129 8.7 0.090 0.107 14.259 14.290 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.038 12.070 cp_fm_diag_elpa_base 84 14.4 11.782 11.890 12.032 12.059 init_scf_run 11 5.9 0.000 0.001 11.925 11.926 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.924 11.926 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.271 11.667 dbcsr_mm_accdrv_process 62758 16.2 5.690 6.459 10.361 11.193 multiply_cannon_metrocomm4 27819 15.6 0.110 0.124 3.960 11.010 mp_irecv_dv 70084 16.3 3.750 10.596 3.750 10.596 make_images_data 5058 15.6 0.068 0.079 8.492 10.559 density_rs2pw 129 9.7 0.007 0.007 7.484 9.881 hybrid_alltoall_any 5245 16.5 0.356 1.527 7.280 9.760 pw_transfer 1559 11.6 0.087 0.096 8.834 8.886 rs_pw_transfer 1054 12.0 0.015 0.017 6.217 8.727 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.608 8.661 wfi_extrapolate 11 7.9 0.001 0.001 8.403 8.403 fft_wrap_pw1pw2_140 527 13.2 1.347 1.364 7.628 7.695 grid_integrate_task_list 129 12.3 7.230 7.646 7.230 7.646 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.573 7.452 calculate_dm_sparse 129 9.5 0.001 0.001 6.818 6.956 cp_fm_cholesky_decompose 22 10.9 6.796 6.885 6.796 6.885 mp_sum_l 8016 12.9 4.280 6.549 4.280 6.549 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.110 6.119 grid_collocate_task_list 129 9.7 4.815 6.014 4.815 6.014 fft3d_ps 1301 14.7 2.839 3.028 5.891 5.934 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.445 5.526 mp_waitany 11836 13.9 3.000 5.479 3.000 5.479 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.207 5.407 mp_allgather_i34 2529 14.6 1.915 5.135 1.915 5.135 rs_pw_transfer_RS2PW_140 140 11.5 0.356 0.383 2.600 5.078 potential_pw2rs 129 12.3 0.016 0.019 4.980 4.995 mp_alltoall_d11v 2429 14.1 4.175 4.891 4.175 4.891 mp_sum_d 4509 12.1 2.768 4.168 2.768 4.168 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 4.037 4.045 dbcsr_complete_redistribute 397 12.7 0.790 0.894 3.177 4.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=194.534000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.090909, yerr=4.055401 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 972.742656E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+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 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58208. MP_Allreduce 11082 999. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.333 0.352 180.225 180.226 qs_mol_dyn_low 1 2.0 0.003 0.003 179.291 179.304 qs_forces 11 3.9 0.004 0.005 177.841 177.845 qs_energies 11 4.9 0.002 0.005 171.153 171.163 scf_env_do_scf 11 5.9 0.001 0.001 155.509 155.510 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 120.359 120.360 velocity_verlet 10 3.0 0.003 0.006 114.870 114.915 dbcsr_multiply_generic 2507 12.6 0.180 0.184 83.122 84.234 qs_scf_new_mos 117 7.6 0.001 0.001 81.544 81.851 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.544 81.851 ot_scf_mini 117 9.6 0.003 0.004 77.304 77.655 multiply_cannon 2507 13.6 0.507 0.527 63.335 67.671 multiply_cannon_loop 2507 14.6 1.123 1.189 60.088 62.665 ot_mini 117 10.6 0.001 0.001 43.485 43.827 init_scf_loop 11 6.9 0.000 0.000 35.050 35.051 mp_waitall_1 170520 16.6 25.254 34.347 25.254 34.347 rebuild_ks_matrix 128 8.3 0.001 0.001 31.431 31.892 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 31.431 31.891 prepare_preconditioner 11 7.9 0.000 0.000 30.706 30.758 make_preconditioner 11 8.9 0.000 0.000 30.706 30.757 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.291 29.699 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.298 28.719 multiply_cannon_multrec 20056 15.6 12.999 16.425 22.639 26.079 multiply_cannon_metrocomm3 20056 15.6 0.061 0.065 15.980 24.976 qs_ot_get_derivative 117 11.6 0.001 0.002 23.514 23.871 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.131 21.462 apply_single 128 13.6 0.001 0.001 20.131 21.461 ot_diis_step 117 11.6 0.018 0.023 19.854 19.854 qs_ot_get_p 128 10.4 0.001 0.001 19.027 19.450 make_m2s 5014 13.6 0.082 0.087 14.690 16.125 make_images 5014 14.6 1.154 1.250 14.456 15.888 multiply_cannon_sync_h2d 20056 15.6 13.559 15.624 13.559 15.624 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.782 14.792 sum_up_and_integrate 128 10.3 0.133 0.144 14.723 14.754 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.649 14.705 calculate_rho_elec 128 8.7 0.132 0.148 14.648 14.704 integrate_v_rspace 128 11.3 0.004 0.004 14.589 14.615 cp_fm_cholesky_invert 11 10.9 14.265 14.274 14.265 14.274 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.718 13.719 make_images_data 5014 15.6 0.063 0.073 8.753 10.605 init_scf_run 11 5.9 0.000 0.001 10.584 10.585 scf_env_initial_rho_setup 11 6.9 0.004 0.004 10.584 10.585 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.502 10.520 cp_fm_diag_elpa_base 83 14.4 10.092 10.232 10.499 10.517 hybrid_alltoall_any 5200 16.5 0.454 2.053 7.688 9.758 multiply_cannon_metrocomm4 17549 15.6 0.067 0.077 3.552 9.450 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.034 9.291 density_rs2pw 128 9.7 0.006 0.007 7.260 9.258 dbcsr_mm_accdrv_process 41502 16.2 5.930 6.304 9.102 9.205 mp_irecv_dv 50230 16.2 3.424 9.192 3.424 9.192 pw_transfer 1547 11.6 0.086 0.102 8.910 9.019 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.686 8.799 grid_integrate_task_list 128 12.3 7.278 7.852 7.278 7.852 fft_wrap_pw1pw2_140 523 13.2 1.417 1.446 7.712 7.842 wfi_extrapolate 11 7.9 0.001 0.001 7.507 7.507 cp_fm_cholesky_decompose 22 10.9 7.286 7.326 7.286 7.326 rs_pw_transfer 1046 11.9 0.014 0.015 5.278 7.277 cp_fm_upper_to_full 105 14.8 5.669 7.212 5.669 7.212 dbcsr_complete_redistribute 395 12.7 1.184 1.233 4.679 6.421 calculate_dm_sparse 128 9.5 0.001 0.001 5.865 5.963 grid_collocate_task_list 128 9.7 4.979 5.903 4.979 5.903 fft3d_ps 1291 14.7 2.743 2.976 5.803 5.883 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.769 5.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.508 5.517 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.498 5.242 mp_alltoall_d11v 2415 14.1 4.554 5.125 4.554 5.125 mp_allgather_i34 2507 14.6 1.732 4.895 1.732 4.895 potential_pw2rs 128 12.3 0.021 0.023 4.777 4.792 mp_sum_l 7950 12.9 3.256 4.757 3.256 4.757 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.595 4.718 mp_waitany 11748 13.9 2.396 4.486 2.396 4.486 transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.395 4.127 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.977 4.002 rs_pw_transfer_RS2PW_140 139 11.5 0.331 0.353 1.950 3.945 mp_alltoall_i22 716 14.1 1.953 3.886 1.953 3.886 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.777 3.780 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.632 3.679 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=180.226000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=919.818182, yerr=17.543806 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/18/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 4.353788E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.167335E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.058 191.131 191.132 qs_mol_dyn_low 1 2.0 0.003 0.003 190.567 190.727 qs_forces 11 3.9 0.004 0.005 190.162 190.165 qs_energies 11 4.9 0.001 0.002 182.904 182.914 scf_env_do_scf 11 5.9 0.001 0.001 165.207 165.214 velocity_verlet 10 3.0 0.001 0.002 125.801 125.816 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 118.920 118.922 dbcsr_multiply_generic 2507 12.6 0.186 0.192 81.364 82.032 qs_scf_new_mos 117 7.6 0.001 0.001 81.059 81.399 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.059 81.398 ot_scf_mini 117 9.6 0.003 0.004 76.434 76.754 multiply_cannon 2507 13.6 0.553 0.587 56.479 60.159 multiply_cannon_loop 2507 14.6 1.833 1.928 52.686 54.295 init_scf_loop 11 6.9 0.000 0.000 46.167 46.168 ot_mini 117 10.6 0.001 0.001 43.210 43.536 prepare_preconditioner 11 7.9 0.000 0.000 42.023 42.058 make_preconditioner 11 8.9 0.000 0.000 42.023 42.058 make_full_inverse_cholesky 11 9.9 0.012 0.019 35.669 40.696 multiply_cannon_multrec 30084 15.6 13.655 18.904 27.049 31.997 rebuild_ks_matrix 128 8.3 0.001 0.001 30.165 30.488 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.023 30.165 30.488 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.139 27.433 mp_waitall_1 147882 16.7 17.230 26.610 17.230 26.610 qs_ot_get_derivative 117 11.6 0.002 0.002 23.452 23.779 make_m2s 5014 13.6 0.097 0.101 20.447 21.574 make_images 5014 14.6 1.961 2.281 20.140 21.266 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.199 19.721 apply_single 128 13.6 0.001 0.001 19.199 19.721 qs_ot_get_p 128 10.4 0.001 0.001 19.321 19.674 ot_diis_step 117 11.6 0.017 0.018 19.620 19.621 cp_fm_upper_to_full 105 14.8 11.423 16.816 11.423 16.816 cp_fm_cholesky_invert 11 10.9 16.067 16.076 16.067 16.076 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.232 15.285 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.781 14.827 calculate_rho_elec 128 8.7 0.176 0.192 14.781 14.826 sum_up_and_integrate 128 10.3 0.140 0.150 14.779 14.804 multiply_cannon_metrocomm3 30084 15.6 0.050 0.052 6.381 14.782 integrate_v_rspace 128 11.3 0.004 0.004 14.639 14.668 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.827 13.827 dbcsr_mm_accdrv_process 62264 16.2 8.606 9.540 12.960 13.437 make_images_data 5014 15.6 0.065 0.071 10.999 13.017 dbcsr_complete_redistribute 395 12.7 1.504 1.625 9.074 12.899 hybrid_alltoall_any 5200 16.5 0.520 2.129 9.834 12.100 init_scf_run 11 5.9 0.000 0.001 11.783 11.784 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.783 11.784 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.715 11.455 multiply_cannon_sync_h2d 30084 15.6 10.522 11.003 10.522 11.003 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.602 10.615 cp_fm_diag_elpa_base 83 14.4 9.638 9.958 10.595 10.609 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.923 10.154 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.332 9.956 mp_alltoall_i22 716 14.1 5.547 9.245 5.547 9.245 pw_transfer 1547 11.6 0.086 0.101 9.160 9.236 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.933 9.014 density_rs2pw 128 9.7 0.006 0.007 6.978 8.246 fft_wrap_pw1pw2_140 523 13.2 1.561 1.603 7.943 8.035 grid_integrate_task_list 128 12.3 7.480 8.009 7.480 8.009 wfi_extrapolate 11 7.9 0.001 0.001 7.774 7.774 multiply_cannon_metrocomm4 25070 15.6 0.084 0.096 2.819 7.659 cp_fm_cholesky_decompose 22 10.9 7.448 7.557 7.448 7.557 mp_irecv_dv 76098 16.2 2.663 7.376 2.663 7.376 calculate_dm_sparse 128 9.5 0.001 0.001 6.688 6.772 mp_alltoall_d11v 2415 14.1 5.300 6.460 5.300 6.460 rs_pw_transfer 1046 11.9 0.013 0.014 4.649 5.978 fft3d_ps 1291 14.7 2.828 2.927 5.860 5.922 grid_collocate_task_list 128 9.7 5.159 5.881 5.159 5.881 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.685 5.744 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.607 4.707 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.496 4.650 potential_pw2rs 128 12.3 0.023 0.023 4.537 4.551 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.450 4.453 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.283 4.346 mp_allgather_i34 2507 14.6 1.865 3.959 1.865 3.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=191.132000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.090909, yerr=21.798476 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.533182E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108580288 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58216. MP_Allreduce 11080 1167. MP_Sync 86 MP_Alltoall 1700 18828153. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.050 172.975 172.979 qs_mol_dyn_low 1 2.0 0.003 0.003 172.568 172.583 qs_forces 11 3.9 0.004 0.005 172.168 172.176 qs_energies 11 4.9 0.007 0.024 164.554 164.568 scf_env_do_scf 11 5.9 0.001 0.001 144.674 144.677 velocity_verlet 10 3.0 0.054 0.064 111.502 111.521 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 108.777 108.778 dbcsr_multiply_generic 2485 12.5 0.179 0.191 74.101 74.624 qs_scf_new_mos 116 7.6 0.001 0.001 70.719 70.803 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.718 70.802 ot_scf_mini 116 9.6 0.003 0.004 66.346 66.428 multiply_cannon 2485 13.5 0.553 0.575 55.812 58.701 multiply_cannon_loop 2485 14.5 0.805 0.851 52.718 53.661 ot_mini 116 10.6 0.001 0.001 37.483 37.556 init_scf_loop 11 6.9 0.000 0.000 35.752 35.753 prepare_preconditioner 11 7.9 0.000 0.000 31.483 31.505 make_preconditioner 11 8.9 0.000 0.000 31.483 31.505 mp_waitall_1 124680 16.7 24.537 30.604 24.537 30.604 rebuild_ks_matrix 127 8.3 0.001 0.001 29.565 29.685 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.564 29.684 make_full_inverse_cholesky 11 9.9 0.017 0.028 29.368 29.632 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.792 26.908 multiply_cannon_multrec 9940 15.5 10.263 16.034 17.841 22.145 qs_ot_get_derivative 116 11.6 0.001 0.002 20.369 20.451 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.855 20.221 cp_fm_cholesky_invert 11 10.9 17.942 17.948 17.942 17.948 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.179 17.377 apply_single 127 13.6 0.001 0.001 17.178 17.377 ot_diis_step 116 11.6 0.019 0.020 17.045 17.045 qs_ot_get_p 127 10.4 0.001 0.001 16.311 16.605 make_m2s 4970 13.5 0.066 0.069 14.462 15.394 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.230 15.267 calculate_rho_elec 127 8.7 0.257 0.267 15.229 15.266 make_images 4970 14.5 2.175 2.611 14.160 15.086 sum_up_and_integrate 127 10.3 0.179 0.189 14.833 14.879 integrate_v_rspace 127 11.3 0.004 0.004 14.654 14.709 init_scf_run 11 5.9 0.000 0.001 13.043 13.043 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.042 13.043 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.626 12.643 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.487 11.489 multiply_cannon_sync_h2d 9940 15.5 10.627 11.112 10.627 11.112 make_images_data 4970 15.5 0.055 0.065 8.255 9.665 pw_transfer 1535 11.6 0.085 0.094 9.358 9.382 hybrid_alltoall_any 5155 16.4 0.837 3.752 8.118 9.268 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.136 9.165 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.683 8.695 cp_fm_diag_elpa_base 82 14.4 8.450 8.528 8.679 8.691 fft_wrap_pw1pw2_140 519 13.2 1.902 1.936 8.111 8.145 grid_integrate_task_list 127 12.3 7.712 8.143 7.712 8.143 cp_fm_cholesky_decompose 22 10.9 7.822 7.976 7.822 7.976 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.835 7.903 dbcsr_mm_accdrv_process 20590 16.1 3.275 4.462 7.229 7.881 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 7.627 7.642 density_rs2pw 127 9.7 0.006 0.006 6.747 7.641 wfi_extrapolate 11 7.9 0.001 0.001 7.452 7.452 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.222 7.193 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.531 6.587 grid_collocate_task_list 127 9.7 5.447 6.149 5.447 6.149 calculate_dm_sparse 127 9.5 0.001 0.001 6.045 6.129 multiply_cannon_metrocomm4 7455 15.5 0.026 0.030 1.862 5.866 mp_irecv_dv 28618 15.9 1.823 5.769 1.823 5.769 fft3d_ps 1281 14.7 2.737 2.814 5.634 5.673 mp_alltoall_d11v 2401 14.1 4.871 5.538 4.871 5.538 dbcsr_complete_redistribute 393 12.7 2.124 2.191 5.178 5.487 calculate_first_density_matrix 1 7.0 0.000 0.000 5.332 5.336 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.296 5.303 rs_pw_transfer 1038 11.9 0.012 0.013 4.011 4.927 mp_allgather_i34 2485 14.5 1.290 4.538 1.290 4.538 potential_pw2rs 127 12.3 0.026 0.027 4.330 4.342 acc_transpose_blocks 9940 15.5 0.052 0.053 4.186 4.232 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.575 3.900 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.749 3.832 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.373 3.676 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.666 3.674 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.602 3.640 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.417 3.481 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.979000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1462.181818, yerr=0.935966 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.102949E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+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 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58881. MP_Allreduce 11127 1502. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.063 301.775 301.781 qs_mol_dyn_low 1 2.0 0.003 0.003 301.183 301.206 qs_forces 11 3.9 0.005 0.007 301.056 301.066 qs_energies 11 4.9 0.009 0.009 291.594 291.613 scf_env_do_scf 11 5.9 0.001 0.001 265.714 265.718 velocity_verlet 10 3.0 0.024 0.035 215.153 215.161 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 139.674 139.675 init_scf_loop 11 6.9 0.000 0.000 125.769 125.770 prepare_preconditioner 11 7.9 0.000 0.000 120.764 120.788 make_preconditioner 11 8.9 0.000 0.000 120.764 120.788 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.194 117.918 qs_scf_new_mos 117 7.6 0.001 0.001 89.990 90.067 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.989 90.066 dbcsr_multiply_generic 2507 12.6 0.212 0.225 85.676 86.054 ot_scf_mini 117 9.6 0.004 0.004 85.102 85.131 cp_fm_upper_to_full 105 14.8 54.236 77.828 54.236 77.828 multiply_cannon 2507 13.6 0.683 0.725 62.327 63.811 multiply_cannon_loop 2507 14.6 1.044 1.052 58.329 59.470 ot_mini 117 10.6 0.001 0.001 44.967 45.018 dbcsr_complete_redistribute 395 12.7 4.007 4.050 30.459 43.550 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.978 40.030 rebuild_ks_matrix 128 8.3 0.001 0.001 37.444 37.478 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 37.443 37.477 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.528 37.418 mp_alltoall_i22 716 14.1 22.309 35.439 22.309 35.439 qs_ks_update_qs_env 128 7.6 0.001 0.001 34.391 34.423 cp_fm_cholesky_invert 11 10.9 33.042 33.048 33.042 33.048 mp_waitall_1 103674 16.8 28.474 32.702 28.474 32.702 qs_ot_get_p 128 10.4 0.001 0.001 25.333 25.429 qs_ot_get_derivative 117 11.6 0.002 0.002 24.995 25.025 qs_ot_p2m_diag 83 11.4 0.880 0.885 21.331 21.358 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 19.019 20.446 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.368 20.394 calculate_rho_elec 128 8.7 0.482 0.483 20.367 20.393 make_m2s 5014 13.6 0.075 0.078 18.800 20.230 ot_diis_step 117 11.6 0.022 0.022 19.936 19.936 make_images 5014 14.6 3.071 3.268 18.324 19.757 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.550 19.551 sum_up_and_integrate 128 10.3 0.321 0.324 19.427 19.511 multiply_cannon_multrec 10028 15.6 10.334 12.133 19.063 19.471 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.244 19.381 apply_single 128 13.6 0.001 0.001 19.244 19.381 integrate_v_rspace 128 11.3 0.004 0.004 19.106 19.186 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.399 16.399 cp_fm_diag_elpa_base 83 14.4 11.879 13.512 16.395 16.395 init_scf_run 11 5.9 0.000 0.001 15.572 15.572 scf_env_initial_rho_setup 11 6.9 0.027 0.038 15.572 15.572 multiply_cannon_sync_h2d 10028 15.6 14.315 14.335 14.315 14.335 hybrid_alltoall_any 5200 16.5 1.317 3.087 10.922 13.023 make_images_data 5014 15.6 0.063 0.068 10.714 12.848 pw_transfer 1547 11.6 0.092 0.093 11.347 11.363 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.113 11.129 dbcsr_mm_accdrv_process 20762 16.1 4.199 5.932 8.480 10.713 fft_wrap_pw1pw2_140 523 13.2 3.098 3.130 9.905 9.918 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.646 9.671 mp_alltoall_d11v 2415 14.1 7.938 9.375 7.938 9.375 wfi_extrapolate 11 7.9 0.001 0.001 9.067 9.067 cp_fm_cholesky_decompose 22 10.9 8.838 8.861 8.838 8.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.744 8.794 grid_integrate_task_list 128 12.3 8.588 8.759 8.588 8.759 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.161 8.168 density_rs2pw 128 9.7 0.005 0.006 7.888 8.034 calculate_dm_sparse 128 9.5 0.001 0.001 7.568 7.641 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.772 6.814 grid_collocate_task_list 128 9.7 6.434 6.502 6.434 6.502 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.155 6.252 rs_scatter_matrices 139 9.7 3.877 4.799 6.017 6.228 calculate_first_density_matrix 1 7.0 0.000 0.000 6.196 6.226 fft3d_ps 1291 14.7 2.852 2.864 6.166 6.209 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=301.781000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2802.454545, yerr=158.919856 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 1.260225E+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 7015128. 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 0.038 0.097 87.620 87.626 qs_energies 1 2.0 0.000 0.001 86.554 86.567 ls_scf 1 3.0 0.000 0.002 85.246 85.256 dbcsr_multiply_generic 111 6.7 0.015 0.017 73.853 74.057 multiply_cannon 111 7.7 0.017 0.020 57.002 58.186 multiply_cannon_loop 111 8.7 0.225 0.242 53.567 54.867 ls_scf_main 1 4.0 0.000 0.003 52.327 52.338 density_matrix_trs4 2 5.0 0.002 0.003 46.769 46.872 ls_scf_init_scf 1 4.0 0.000 0.002 29.864 29.875 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.641 28.691 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.400 26.420 mp_waitall_1 11031 10.9 22.750 25.120 22.750 25.120 multiply_cannon_multrec 2664 9.7 8.192 9.009 15.597 17.408 multiply_cannon_sync_h2d 2664 9.7 13.440 15.072 13.440 15.072 make_m2s 222 7.7 0.009 0.012 13.033 13.561 make_images 222 8.7 0.100 0.111 13.011 13.541 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.780 12.508 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.744 8.492 make_images_data 222 9.7 0.005 0.006 7.561 8.169 hybrid_alltoall_any 227 10.6 0.220 1.856 6.501 8.042 dbcsr_mm_accdrv_process 4760 10.4 0.586 0.683 7.022 7.979 dbcsr_mm_accdrv_process_sort 4760 11.4 6.233 7.132 6.233 7.132 calculate_norms 4752 9.8 5.535 6.193 5.535 6.193 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.116 5.223 mp_sum_l 887 5.1 3.344 5.211 3.344 5.211 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.423 3.987 make_images_sizes 222 9.7 0.000 0.000 0.805 3.714 mp_alltoall_i44 222 10.7 0.805 3.713 0.805 3.713 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.058 3.500 arnoldi_extremal 4 6.8 0.000 0.000 3.454 3.476 arnoldi_normal_ev 4 7.8 0.001 0.003 3.454 3.475 mp_irecv_dv 6231 10.9 2.042 3.468 2.042 3.468 build_subspace 16 8.4 0.009 0.012 3.364 3.366 ls_scf_post 1 4.0 0.000 0.001 3.054 3.064 ls_scf_store_result 1 5.0 0.000 0.000 2.866 2.910 dbcsr_special_finalize 555 9.7 0.005 0.006 2.304 2.730 dbcsr_merge_single_wm 555 10.7 0.462 0.598 2.295 2.720 make_images_pack 222 9.7 2.214 2.642 2.216 2.643 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.325 2.570 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.458 2.071 2.460 dbcsr_sort_data 658 11.4 2.090 2.426 2.090 2.426 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.326 2.396 compute_matrix_preconditioner 1 6.0 0.000 0.002 2.100 2.104 buffer_matrices_ensure_size 222 8.7 1.779 2.086 1.779 2.086 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.797 1.808 rebuild_ks_matrix 3 7.3 0.000 0.000 1.788 1.798 qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.021 1.788 1.798 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=87.626000, 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/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 2.172359E+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 0.047 0.071 90.753 90.755 qs_energies 1 2.0 0.000 0.000 90.151 90.160 ls_scf 1 3.0 0.001 0.005 88.814 88.824 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.666 74.935 multiply_cannon 111 7.7 0.027 0.035 52.917 57.648 ls_scf_main 1 4.0 0.001 0.022 54.942 54.948 multiply_cannon_loop 111 8.7 0.135 0.145 50.099 53.667 density_matrix_trs4 2 5.0 0.002 0.014 49.239 49.486 mp_waitall_1 9105 10.9 20.943 30.312 20.943 30.312 ls_scf_init_scf 1 4.0 0.000 0.002 30.246 30.248 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.660 28.747 multiply_cannon_multrec 1332 9.7 13.331 16.745 22.643 27.177 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.293 26.301 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.640 20.577 make_m2s 222 7.7 0.007 0.009 15.261 15.793 make_images 222 8.7 1.377 1.706 15.231 15.764 dbcsr_mm_accdrv_process 4041 10.4 0.338 0.538 8.905 10.508 dbcsr_mm_accdrv_process_sort 4041 11.4 8.423 9.970 8.423 9.970 make_images_data 222 9.7 0.005 0.005 8.839 9.704 hybrid_alltoall_any 227 10.6 0.544 2.552 8.189 9.574 mp_sum_l 887 5.1 5.034 8.524 5.034 8.524 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.226 7.811 mp_irecv_dv 3311 11.0 3.206 7.758 3.206 7.758 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.768 6.896 calculate_norms 2376 9.8 6.058 6.636 6.058 6.636 multiply_cannon_sync_h2d 1332 9.7 4.920 6.189 4.920 6.189 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.919 5.158 arnoldi_extremal 4 6.8 0.000 0.000 4.634 4.653 arnoldi_normal_ev 4 7.8 0.001 0.005 4.634 4.653 build_subspace 16 8.4 0.014 0.020 4.378 4.382 ls_scf_post 1 4.0 0.001 0.007 3.626 3.635 ls_scf_store_result 1 5.0 0.000 0.000 3.381 3.444 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.132 3.365 dbcsr_matrix_vector_mult_local 304 10.0 2.741 3.221 2.743 3.222 mp_allgather_i34 111 8.7 0.806 3.074 0.806 3.074 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.117 2.724 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.632 2.716 dbcsr_data_new 4174 10.1 2.110 2.409 2.110 2.409 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.258 2.260 rebuild_ks_matrix 3 7.3 0.000 0.000 2.245 2.247 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.245 2.247 make_images_pack 222 9.7 1.822 2.139 1.825 2.141 dbcsr_sort_data 436 11.2 1.853 2.092 1.853 2.092 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.755000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1778.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 2.896200E+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 0.029 0.049 94.503 94.504 qs_energies 1 2.0 0.000 0.000 93.935 93.938 ls_scf 1 3.0 0.000 0.000 92.517 92.520 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.114 77.384 multiply_cannon 111 7.7 0.031 0.065 54.016 57.958 ls_scf_main 1 4.0 0.000 0.000 56.297 56.302 multiply_cannon_loop 111 8.7 0.117 0.131 51.262 55.487 density_matrix_trs4 2 5.0 0.002 0.003 50.301 50.453 mp_waitall_1 7281 11.0 23.327 33.361 23.327 33.361 ls_scf_init_scf 1 4.0 0.000 0.000 32.516 32.519 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.310 31.377 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.912 28.923 multiply_cannon_multrec 888 9.7 12.715 15.999 21.307 25.450 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.031 22.872 make_m2s 222 7.7 0.007 0.007 16.142 16.913 make_images 222 8.7 1.593 1.886 16.104 16.873 make_images_data 222 9.7 0.004 0.005 9.340 10.411 hybrid_alltoall_any 227 10.6 0.642 2.949 8.975 10.196 dbcsr_mm_accdrv_process 3754 10.4 0.311 0.488 8.125 9.365 mp_sum_l 887 5.1 5.270 8.912 5.270 8.912 dbcsr_mm_accdrv_process_sort 3754 11.4 7.691 8.877 7.691 8.877 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.500 7.300 mp_irecv_dv 2335 11.1 2.483 7.259 2.483 7.259 multiply_cannon_sync_h2d 888 9.7 6.072 6.960 6.072 6.960 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.006 6.845 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.602 6.786 arnoldi_extremal 4 6.8 0.000 0.000 5.065 5.083 arnoldi_normal_ev 4 7.8 0.001 0.005 5.065 5.083 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.833 5.031 build_subspace 16 8.4 0.014 0.020 4.761 4.768 calculate_norms 1584 9.8 4.350 4.735 4.350 4.735 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.424 3.752 ls_scf_post 1 4.0 0.000 0.000 3.705 3.709 mp_allgather_i34 111 8.7 0.862 3.669 0.862 3.669 dbcsr_matrix_vector_mult_local 304 10.0 3.020 3.594 3.022 3.596 ls_scf_store_result 1 5.0 0.000 0.000 3.434 3.528 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.885 2.990 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.917 2.924 dbcsr_data_new 4116 9.9 2.112 2.460 2.112 2.460 acc_transpose_blocks 888 9.7 0.005 0.006 2.143 2.353 acc_transpose_blocks_kernels 888 10.7 0.013 0.014 2.079 2.284 jit_kernel_transpose 1 13.0 2.066 2.271 2.066 2.271 dbcsr_sort_data 325 11.1 1.878 2.069 1.878 2.069 make_images_sizes 222 9.7 0.000 0.000 0.951 1.974 mp_alltoall_i44 222 10.7 0.950 1.974 0.950 1.974 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.919 1.922 rebuild_ks_matrix 3 7.3 0.000 0.000 1.902 1.904 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.902 1.904 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.504000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2229.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 3.325608E+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 0.031 0.048 98.199 98.200 qs_energies 1 2.0 0.000 0.000 97.575 97.621 ls_scf 1 3.0 0.000 0.000 95.910 95.958 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.445 79.662 ls_scf_main 1 4.0 0.000 0.000 58.771 58.773 multiply_cannon 111 7.7 0.047 0.122 52.855 57.253 density_matrix_trs4 2 5.0 0.002 0.003 52.593 52.731 multiply_cannon_loop 111 8.7 0.151 0.167 47.729 50.337 ls_scf_init_scf 1 4.0 0.000 0.000 33.793 33.796 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.570 32.648 mp_waitall_1 6369 11.0 22.699 30.469 22.699 30.469 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.046 30.060 multiply_cannon_multrec 1332 9.7 14.175 17.232 22.128 25.303 make_m2s 222 7.7 0.008 0.009 21.057 22.578 make_images 222 8.7 3.150 3.624 21.006 22.528 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.293 17.249 make_images_data 222 9.7 0.004 0.005 11.748 13.371 hybrid_alltoall_any 227 10.6 0.801 3.789 11.063 13.040 dbcsr_mm_accdrv_process 3641 10.4 0.295 0.480 7.587 9.142 dbcsr_mm_accdrv_process_sort 3641 11.4 7.146 8.651 7.146 8.651 mp_sum_l 887 5.1 3.947 7.786 3.947 7.786 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.093 6.264 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.097 6.101 multiply_cannon_sync_h2d 1332 9.7 5.440 6.075 5.440 6.075 mp_irecv_dv 3229 10.9 2.073 6.018 2.073 6.018 arnoldi_extremal 4 6.8 0.000 0.000 5.220 5.238 arnoldi_normal_ev 4 7.8 0.001 0.004 5.220 5.238 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.496 5.109 build_subspace 16 8.4 0.014 0.021 4.887 4.896 mp_allgather_i34 111 8.7 2.240 4.815 2.240 4.815 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.600 4.760 calculate_norms 2376 9.8 4.190 4.500 4.190 4.500 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.575 3.887 dbcsr_matrix_vector_mult_local 304 10.0 3.188 3.687 3.190 3.689 dbcsr_sort_data 658 11.4 3.095 3.395 3.095 3.395 ls_scf_post 1 4.0 0.000 0.000 3.346 3.392 dbcsr_special_finalize 555 9.7 0.006 0.007 2.851 3.171 dbcsr_merge_single_wm 555 10.7 0.539 0.648 2.843 3.163 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.043 3.088 ls_scf_store_result 1 5.0 0.000 0.000 2.956 3.023 dbcsr_data_release 10477 10.7 1.579 2.425 1.579 2.425 dbcsr_finalize 304 7.8 0.049 0.061 1.801 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.200000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2677.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 4.757328E+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 0.039 0.057 92.799 92.800 qs_energies 1 2.0 0.000 0.000 92.024 92.028 ls_scf 1 3.0 0.000 0.000 90.078 90.082 dbcsr_multiply_generic 111 6.7 0.018 0.019 71.228 71.480 ls_scf_main 1 4.0 0.000 0.000 56.691 56.692 multiply_cannon 111 7.7 0.091 0.222 52.928 56.649 multiply_cannon_loop 111 8.7 0.089 0.097 50.310 51.810 density_matrix_trs4 2 5.0 0.002 0.003 49.651 49.721 ls_scf_init_scf 1 4.0 0.000 0.000 29.977 29.978 mp_waitall_1 5436 11.0 24.666 28.449 24.666 28.449 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.318 28.347 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.841 25.860 multiply_cannon_multrec 444 9.7 13.712 16.506 20.837 22.034 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.561 15.668 make_m2s 222 7.7 0.005 0.006 13.768 14.752 make_images 222 8.7 2.053 2.499 13.700 14.681 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.617 13.701 hybrid_alltoall_any 227 10.6 0.804 3.816 8.229 9.978 make_images_data 222 9.7 0.003 0.004 8.307 9.960 dbcsr_mm_accdrv_process 3003 10.4 0.379 0.439 6.814 7.980 multiply_cannon_sync_h2d 444 9.7 6.738 7.864 6.738 7.864 dbcsr_mm_accdrv_process_sort 3003 11.4 6.435 7.577 6.435 7.577 arnoldi_extremal 4 6.8 0.000 0.000 5.797 5.813 arnoldi_normal_ev 4 7.8 0.002 0.009 5.797 5.813 build_subspace 16 8.4 0.015 0.019 5.411 5.422 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.815 4.992 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.143 4.357 dbcsr_matrix_vector_mult_local 304 10.0 3.685 4.167 3.687 4.169 mp_allgather_i34 111 8.7 1.184 4.061 1.184 4.061 mp_sum_l 887 5.1 2.519 4.012 2.519 4.012 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.582 3.933 mp_irecv_dv 1241 11.2 1.569 3.903 1.569 3.903 calculate_norms 792 9.8 3.637 3.689 3.637 3.689 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.586 3.655 ls_scf_post 1 4.0 0.000 0.000 3.410 3.414 ls_scf_store_result 1 5.0 0.000 0.000 3.204 3.234 make_images_sizes 222 9.7 0.000 0.000 0.863 3.127 mp_alltoall_i44 222 10.7 0.862 3.126 0.862 3.126 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.731 2.979 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.459 2.460 rebuild_ks_matrix 3 7.3 0.000 0.000 2.427 2.428 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.427 2.428 dbcsr_finalize 304 7.8 0.062 0.077 2.202 2.317 dbcsr_data_new 4608 9.7 1.786 2.314 1.786 2.314 dbcsr_merge_all 275 8.9 0.480 0.529 2.059 2.152 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.929 1.929 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.800000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3788.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 8.904577E+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 0.112 0.134 107.035 107.036 qs_energies 1 2.0 0.000 0.000 105.093 105.100 ls_scf 1 3.0 0.000 0.000 102.168 102.175 dbcsr_multiply_generic 111 6.7 0.024 0.028 75.719 75.863 ls_scf_main 1 4.0 0.000 0.000 63.776 63.778 density_matrix_trs4 2 5.0 0.002 0.003 54.726 54.784 multiply_cannon 111 7.7 0.141 0.209 49.437 51.803 multiply_cannon_loop 111 8.7 0.098 0.099 46.308 46.934 ls_scf_init_scf 1 4.0 0.000 0.000 34.599 34.600 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.020 33.044 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.298 30.308 mp_waitall_1 4527 11.1 21.829 25.592 21.829 25.592 make_m2s 222 7.7 0.006 0.006 22.634 23.812 make_images 222 8.7 3.582 3.875 22.523 23.700 multiply_cannon_multrec 444 9.7 17.948 18.608 22.605 23.287 hybrid_alltoall_any 227 10.6 1.657 3.622 12.763 15.630 make_images_data 222 9.7 0.004 0.004 12.995 15.239 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.240 11.270 multiply_cannon_sync_h2d 444 9.7 8.799 8.855 8.799 8.855 arnoldi_extremal 4 6.8 0.000 0.000 7.316 7.335 arnoldi_normal_ev 4 7.8 0.003 0.009 7.316 7.335 build_subspace 16 8.4 0.026 0.036 6.766 6.777 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.403 5.556 dbcsr_matrix_vector_mult_local 304 10.0 5.011 5.298 5.013 5.300 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.192 5.283 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.850 5.117 dbcsr_mm_accdrv_process 1814 10.4 0.267 0.358 4.465 4.588 dbcsr_mm_accdrv_process_sort 1814 11.4 4.129 4.256 4.129 4.256 mp_allgather_i34 111 8.7 1.209 3.886 1.209 3.886 ls_scf_post 1 4.0 0.000 0.000 3.794 3.800 make_images_sizes 222 9.7 0.000 0.000 1.470 3.639 mp_alltoall_i44 222 10.7 1.470 3.638 1.470 3.638 ls_scf_store_result 1 5.0 0.000 0.000 3.515 3.549 calculate_norms 792 9.8 3.225 3.269 3.225 3.269 dbcsr_finalize 304 7.8 0.082 0.089 3.079 3.170 dbcsr_merge_all 275 8.9 0.888 0.917 2.862 2.948 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.895 2.895 dbcsr_complete_redistribute 5 7.6 1.430 1.490 2.737 2.864 matrix_ls_to_qs 2 6.0 0.000 0.000 2.403 2.531 dbcsr_sort_data 325 11.1 2.435 2.494 2.435 2.494 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.477 2.479 rebuild_ks_matrix 3 7.3 0.000 0.000 2.408 2.410 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.003 2.408 2.410 dbcsr_new_transposed 4 7.5 0.259 0.288 2.331 2.349 dbcsr_data_new 6591 9.6 1.869 2.341 1.869 2.341 dbcsr_frobenius_norm 74 6.6 2.058 2.133 2.206 2.238 dbcsr_add_d 103 6.2 0.000 0.000 2.127 2.203 dbcsr_add_anytype 103 7.2 0.858 0.890 2.127 2.203 dbcsr_data_release 12724 10.6 1.988 2.191 1.988 2.191 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.036000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7023.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/f008f64441cf6d8cbce2f242ef74759dc847e6bc_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 592.736256E+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 1084794241. 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 0.050 0.150 229.835 229.836 qs_mol_dyn_low 1 2.0 0.005 0.034 228.707 228.728 qs_forces 5 3.8 0.007 0.061 228.601 228.605 qs_energies 5 4.8 0.003 0.022 225.541 225.568 scf_env_do_scf 5 5.8 0.000 0.002 210.193 210.196 scf_env_do_scf_inner_loop 105 6.6 0.003 0.008 183.160 183.164 qs_scf_new_mos 105 7.6 0.001 0.001 141.812 142.046 qs_scf_loop_do_ot 105 8.6 0.001 0.001 141.812 142.045 dbcsr_multiply_generic 1445 12.2 0.128 0.136 135.307 135.844 ot_scf_mini 105 9.6 0.003 0.014 131.884 132.047 multiply_cannon 1445 13.2 0.274 0.283 115.962 118.315 multiply_cannon_loop 1445 14.2 2.789 2.982 114.233 115.639 velocity_verlet 4 3.0 0.004 0.019 107.480 107.481 ot_mini 105 10.6 0.001 0.002 61.087 61.230 mp_waitall_1 488190 16.1 37.181 45.045 37.181 45.045 multiply_cannon_multrec 69360 15.2 29.759 34.613 39.512 44.457 qs_ot_get_p 112 10.4 0.001 0.001 40.761 41.222 qs_ot_get_derivative 55 11.6 0.001 0.001 39.251 39.393 multiply_cannon_metrocomm3 69360 15.2 0.204 0.219 27.525 35.374 multiply_cannon_sync_h2d 69360 15.2 29.281 33.395 29.281 33.395 qs_ot_p2m_diag 40 11.0 0.021 0.034 29.424 29.492 rebuild_ks_matrix 110 8.4 0.000 0.001 29.283 29.464 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.015 29.283 29.464 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.893 27.063 init_scf_loop 7 6.6 0.000 0.004 26.999 27.001 cp_dbcsr_syevd 40 12.0 0.002 0.004 26.029 26.031 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.064 23.315 apply_single 62 13.6 0.000 0.000 23.064 23.315 prepare_preconditioner 7 7.6 0.000 0.000 22.067 22.096 make_preconditioner 7 8.6 0.000 0.002 22.067 22.096 ot_new_cg_direction 55 11.6 0.001 0.003 21.062 21.062 cp_fm_syevd 40 13.0 0.000 0.002 20.683 20.831 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.936 18.468 calculate_rho_elec 110 8.6 0.030 0.034 17.936 18.468 cp_fm_redistribute_end 40 14.0 8.006 15.965 8.011 15.966 cp_fm_syevd_base 40 14.0 7.948 15.910 7.948 15.910 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.824 15.002 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.181 14.271 make_full_inverse_cholesky 7 9.6 0.000 0.001 14.194 14.259 rs_pw_transfer 690 11.5 0.011 0.013 12.251 13.534 mp_sum_l 4764 12.2 12.568 13.293 12.568 13.293 density_rs2pw 110 9.6 0.006 0.007 11.949 13.225 calculate_dm_sparse 110 9.5 0.000 0.001 12.982 13.150 init_scf_run 5 5.8 0.000 0.001 12.667 12.668 scf_env_initial_rho_setup 5 6.8 0.002 0.006 12.667 12.668 pw_transfer 1645 12.4 0.084 0.110 11.986 12.263 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 11.843 12.126 dbcsr_mm_accdrv_process 154766 15.8 6.019 6.345 9.621 11.060 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.551 10.629 qs_vxc_create 110 10.4 0.002 0.008 10.430 10.477 fft_wrap_pw1pw2_240 915 15.0 1.208 1.315 10.084 10.307 cp_fm_cholesky_invert 7 10.6 9.955 9.963 9.955 9.963 check_diag 80 13.5 8.603 8.888 9.564 9.713 sum_up_and_integrate 60 10.3 0.028 0.031 8.869 8.881 integrate_v_rspace 60 11.3 0.001 0.003 8.841 8.854 fft3d_pb 915 16.0 2.396 2.696 8.121 8.442 multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 5.148 8.126 calculate_first_density_matrix 1 7.0 0.023 0.364 7.750 7.782 make_full_single_inverse 7 9.6 0.001 0.002 7.603 7.632 xc_rho_set_and_dset_create 110 12.4 0.077 0.102 7.263 7.538 acc_transpose_blocks 69360 15.2 0.345 0.373 6.860 7.513 xc_vxc_pw_create 60 11.3 0.039 0.050 6.982 7.028 make_m2s 2890 13.2 0.082 0.092 6.326 6.896 make_images 2890 14.2 0.240 0.260 6.217 6.787 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.688 6.706 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.173 6.249 xc_pw_derive 510 13.4 0.006 0.007 6.158 6.237 mp_waitany 7680 13.5 4.350 5.648 4.350 5.648 mp_alltoall_z22v 2340 17.7 5.171 5.498 5.171 5.498 potential_pw2rs 60 12.3 0.003 0.003 5.052 5.110 multiply_cannon_metrocomm4 67915 15.2 0.188 0.209 2.030 4.735 acc_transpose_blocks_kernels 69360 16.2 0.830 0.888 4.195 4.673 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.836000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.200000, yerr=3.487119 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: f008f64441cf6d8cbce2f242ef74759dc847e6bc Summary: empty Status: OK