=== 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: bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # 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: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(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)) 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__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 += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/01 job id: 50662273 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/02 job id: 50662276 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/03 job id: 50662277 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/04 job id: 50662278 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/05 job id: 50662280 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/06 job id: 50662281 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/07 job id: 50662282 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/08 job id: 50662283 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/09 job id: 50662284 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/10 job id: 50662285 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/11 job id: 50662286 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/12 job id: 50662287 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/13 job id: 50662288 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/14 job id: 50662289 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/15 job id: 50662290 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/16 job id: 50662291 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/17 job id: 50662292 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/18 job id: 50662293 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/19 job id: 50662294 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/20 job id: 50662295 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/21 job id: 50662296 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/22 job id: 50662297 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/23 job id: 50662298 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/24 job id: 50662299 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/25 job id: 50662300 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/26 job id: 50662301 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/27 job id: 50662302 --- 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/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 172669. 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 0.019 0.034 133.777 133.779 farming_run 1 2.0 133.271 133.279 133.747 133.750 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.497154E+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 0.005 0.026 114.798 114.799 qs_energies 1 2.0 0.000 0.000 114.611 114.613 mp2_main 1 3.0 0.000 0.000 112.529 112.531 mp2_gpw_main 1 4.0 0.042 0.053 111.513 111.516 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.587 92.933 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.666 55.017 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.171 41.083 46.158 get_2c_integrals 1 6.0 0.008 0.009 37.336 37.743 integrate_v_rspace 273 8.0 0.437 0.453 24.632 29.490 pw_transfer 6555 10.6 0.375 0.386 26.872 27.848 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.489 26.412 grid_integrate_task_list 273 9.0 20.529 25.854 20.529 25.854 fft_wrap_pw1pw2_100 2178 12.4 0.031 0.033 23.026 23.927 compute_2c_integrals 1 7.0 0.002 0.002 19.532 19.549 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.624 19.259 mp2_eri_2c_integrate_gpw 1 9.0 2.365 2.420 18.623 19.258 rpa_ri_compute_en 1 5.0 0.019 0.021 18.806 19.007 cp_fm_cholesky_decompose 12 8.2 17.734 18.118 17.734 18.118 cholesky_decomp 1 7.0 0.000 0.000 16.643 17.027 fft3d_s 5443 13.4 16.114 16.505 16.135 16.526 ao_to_mo_and_store_B_mult_1 272 7.0 10.765 15.314 10.765 15.314 calculate_wavefunction 272 8.0 5.417 5.558 12.350 13.021 rpa_num_int 1 6.0 0.000 0.005 10.666 10.666 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.634 10.666 calc_mat_Q 8 8.0 0.000 0.000 9.497 9.601 contract_S_to_Q 8 9.0 0.000 0.000 8.921 9.023 calc_potential_gpw 544 9.5 0.004 0.005 8.279 8.686 parallel_gemm_fm 14 9.1 0.000 0.000 8.498 8.636 parallel_gemm_fm_cosma 14 10.1 8.498 8.636 8.498 8.636 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.101 8.478 potential_pw2rs 545 10.0 0.106 0.108 7.485 8.321 collocate_single_gaussian 272 10.0 0.038 0.041 7.349 7.710 create_integ_mat 1 6.0 0.023 0.028 7.693 7.693 array2fm 1 7.0 0.000 0.000 6.597 7.157 pw_scatter_s 2720 13.7 4.371 4.472 4.371 4.472 pw_gather_s 2722 13.2 3.441 3.802 3.441 3.802 array2fm_buffer_send 1 8.0 2.875 3.081 2.875 3.081 pw_poisson_solve 545 10.5 1.122 1.169 2.212 2.356 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.513170, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2802.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 200775. 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 0.025 0.037 418.776 418.778 farming_run 1 2.0 417.719 417.723 418.731 418.735 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.233641E+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 2393395. 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 0.030 215.763 215.764 qs_energies 1 2.0 0.000 0.000 215.534 215.541 scf_env_do_scf 1 3.0 0.000 0.000 113.684 113.684 qs_ks_update_qs_env 5 5.0 0.000 0.000 112.800 112.807 rebuild_ks_matrix 4 6.0 0.000 0.000 112.799 112.806 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 112.799 112.806 hfx_ks_matrix 4 8.0 0.001 0.001 112.454 112.459 integrate_four_center 4 9.0 0.152 0.457 112.453 112.458 integrate_four_center_main 4 10.0 0.126 0.542 101.806 103.890 integrate_four_center_bin 265 11.0 101.680 103.846 101.680 103.846 mp2_main 1 3.0 0.001 0.005 101.561 101.567 mp2_gpw_main 1 4.0 0.056 0.081 100.698 100.708 init_scf_loop 1 4.0 0.000 0.000 95.795 95.795 mp2_ri_gpw_compute_in 1 5.0 0.070 0.078 73.778 74.894 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.854 54.964 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.166 41.386 46.504 integrate_v_rspace 95 8.0 0.396 0.572 27.835 32.743 pw_transfer 2240 10.6 0.147 0.168 29.479 29.747 ao_to_mo_and_store_B_mult_1 91 7.0 10.796 29.311 10.796 29.311 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.513 28.810 mp2_ri_gpw_compute_en 1 5.0 0.055 0.065 26.767 28.587 grid_integrate_task_list 95 9.0 23.248 28.382 23.248 28.382 fft_wrap_pw1pw2_100 730 12.4 0.013 0.013 26.292 26.592 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.849 1.984 25.007 25.016 get_2c_integrals 1 6.0 0.000 0.000 19.823 19.865 fft3d_s 1823 13.4 18.499 18.915 18.512 18.929 compute_2c_integrals 1 7.0 0.002 0.003 18.813 18.828 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.503 18.676 mp2_eri_2c_integrate_gpw 1 9.0 1.742 1.802 18.502 18.675 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.887 17.887 calculate_wavefunction 91 8.0 2.016 2.041 9.633 9.832 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.587 8.768 9.270 potential_pw2rs 186 10.0 0.033 0.034 8.415 8.965 local_gemm 172 8.0 8.210 8.696 8.210 8.696 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.078 8.470 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.518 8.008 8.386 calc_potential_gpw 182 9.5 0.002 0.002 7.847 8.035 collocate_single_gaussian 91 10.0 0.016 0.020 7.710 7.988 integrate_four_center_load 4 10.0 0.000 0.000 6.760 6.764 hfx_load_balance 1 11.0 0.000 0.000 6.760 6.764 mp2_ri_gpw_compute_en_ener 172 7.0 6.337 6.426 6.337 6.426 mp_sendrecv_dm3 2068 8.0 6.038 6.419 6.038 6.419 mp_sync 37 10.5 2.633 5.855 2.633 5.855 pw_gather_s 912 13.2 4.541 4.916 4.541 4.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.694191, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1494.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 452.886528E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.025 53.667 53.667 qs_mol_dyn_low 1 2.0 0.004 0.010 53.397 53.435 qs_forces 11 3.9 0.002 0.003 53.305 53.307 qs_energies 11 4.9 0.002 0.002 51.780 51.794 scf_env_do_scf 11 5.9 0.000 0.001 45.878 45.879 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.792 43.793 qs_scf_new_mos 108 7.5 0.000 0.001 33.540 33.842 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.540 33.841 dbcsr_multiply_generic 2286 12.5 0.094 0.099 33.334 33.834 ot_scf_mini 108 9.5 0.002 0.002 31.866 32.047 multiply_cannon 2286 13.5 0.188 0.194 26.032 27.522 multiply_cannon_loop 2286 14.5 1.838 1.941 25.353 26.874 velocity_verlet 10 3.0 0.001 0.002 26.296 26.297 ot_mini 108 10.5 0.001 0.001 18.985 19.243 qs_ot_get_derivative 108 11.5 0.001 0.001 15.986 16.174 mp_waitall_1 245248 16.5 8.360 14.444 8.360 14.444 multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 5.923 13.052 multiply_cannon_multrec 54864 15.5 3.630 5.661 7.589 10.965 qs_ot_get_p 119 10.4 0.001 0.001 8.140 8.441 rebuild_ks_matrix 119 8.3 0.000 0.000 8.023 8.166 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.013 8.022 8.166 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.055 7.182 multiply_cannon_sync_h2d 54864 15.5 5.175 7.028 5.175 7.028 mp_sum_l 7287 12.8 5.231 6.963 5.231 6.963 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.518 5.964 dbcsr_mm_accdrv_process 76910 16.1 1.868 2.937 3.873 5.538 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.261 5.310 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.157 5.258 init_scf_run 11 5.9 0.000 0.001 4.613 4.613 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.613 4.613 sum_up_and_integrate 119 10.3 0.001 0.002 4.584 4.590 integrate_v_rspace 119 11.3 0.002 0.003 4.572 4.580 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.409 4.410 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.234 4.359 calculate_rho_elec 119 8.7 0.011 0.017 4.233 4.358 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.190 4.191 cp_fm_redistribute_end 50 14.0 2.139 4.164 2.145 4.167 cp_fm_diag_elpa_base 50 14.0 2.017 4.059 2.021 4.066 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.932 3.137 apply_single 119 13.6 0.000 0.000 2.932 3.137 calculate_dm_sparse 119 9.5 0.000 0.000 2.895 3.060 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.669 2.956 acc_transpose_blocks 54864 15.5 0.225 0.250 2.234 2.765 ot_diis_step 108 11.5 0.006 0.006 2.741 2.741 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.518 2.604 jit_kernel_multiply 13 15.8 1.937 2.512 1.937 2.512 calculate_first_density_matrix 1 7.0 0.000 0.000 2.396 2.400 density_rs2pw 119 9.7 0.004 0.004 2.245 2.343 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.209 2.211 wfi_extrapolate 11 7.9 0.001 0.001 2.146 2.146 grid_integrate_task_list 119 12.3 2.020 2.129 2.020 2.129 init_scf_loop 11 6.9 0.000 0.000 2.067 2.067 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.926 1.975 mp_sum_d 4137 12.0 1.328 1.970 1.328 1.970 potential_pw2rs 119 12.3 0.004 0.004 1.928 1.948 pw_transfer 1439 11.6 0.052 0.057 1.740 1.818 make_m2s 4572 13.5 0.053 0.055 1.755 1.814 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.665 1.744 make_images 4572 14.5 0.132 0.138 1.674 1.732 mp_alltoall_d11v 2130 13.8 1.391 1.542 1.391 1.542 transfer_rs2pw 487 10.6 0.005 0.006 1.423 1.519 acc_transpose_blocks_sync 164592 16.5 1.216 1.457 1.216 1.457 fft3d_ps 1201 14.6 0.367 0.472 1.376 1.454 transfer_pw2rs 487 13.2 0.006 0.007 1.413 1.431 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.388 1.418 grid_collocate_task_list 119 9.7 1.343 1.410 1.343 1.410 fft_wrap_pw1pw2_140 487 13.2 0.109 0.115 1.302 1.380 mp_waitany 12084 13.8 1.263 1.356 1.263 1.356 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.727 1.130 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.667000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 489.668608E+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 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 0.020 0.054 38.999 39.001 qs_mol_dyn_low 1 2.0 0.007 0.038 38.595 38.680 qs_forces 11 3.9 0.002 0.003 38.478 38.479 qs_energies 11 4.9 0.001 0.003 36.806 36.811 scf_env_do_scf 11 5.9 0.000 0.001 31.429 31.430 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.037 29.038 dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.021 22.366 qs_scf_new_mos 108 7.5 0.001 0.001 20.491 20.718 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.491 20.717 ot_scf_mini 108 9.5 0.002 0.003 19.572 19.733 multiply_cannon 2286 13.5 0.210 0.223 16.972 18.477 velocity_verlet 10 3.0 0.001 0.002 18.149 18.152 multiply_cannon_loop 2286 14.5 1.183 1.240 15.739 17.242 ot_mini 108 10.5 0.001 0.001 12.059 12.286 mp_waitall_1 200699 16.5 5.582 10.720 5.582 10.720 qs_ot_get_derivative 108 11.5 0.001 0.001 9.709 9.874 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.069 9.485 multiply_cannon_multrec 27432 15.5 1.808 4.190 6.127 8.917 rebuild_ks_matrix 119 8.3 0.000 0.000 6.720 6.860 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.027 6.719 6.860 dbcsr_mm_accdrv_process 47894 16.0 3.526 5.766 4.240 6.309 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.903 6.029 qs_ot_get_p 119 10.4 0.001 0.001 4.604 4.822 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.685 4.531 init_scf_run 11 5.9 0.000 0.001 4.141 4.141 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.141 4.141 mp_sum_l 7287 12.8 2.013 4.049 2.013 4.049 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.991 4.042 apply_single 119 13.6 0.000 0.000 2.990 4.041 sum_up_and_integrate 119 10.3 0.001 0.002 3.648 3.653 integrate_v_rspace 119 11.3 0.002 0.003 3.634 3.638 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.580 3.609 calculate_rho_elec 119 8.7 0.021 0.024 3.579 3.609 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.987 3.005 make_m2s 4572 13.5 0.052 0.053 2.588 2.938 make_images 4572 14.5 0.206 0.245 2.499 2.851 calculate_first_density_matrix 1 7.0 0.000 0.000 2.651 2.653 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.591 2.592 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.301 2.385 init_scf_loop 11 6.9 0.000 0.001 2.372 2.372 ot_diis_step 108 11.5 0.011 0.011 2.302 2.303 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.280 2.281 cp_fm_redistribute_end 50 14.0 1.156 2.256 1.159 2.259 multiply_cannon_sync_h2d 27432 15.5 1.692 2.220 1.692 2.220 cp_fm_diag_elpa_base 50 14.0 1.068 2.167 1.096 2.203 calculate_dm_sparse 119 9.5 0.000 0.001 2.058 2.139 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.075 2.077 acc_transpose_blocks 27432 15.5 0.113 0.118 1.616 1.984 density_rs2pw 119 9.7 0.004 0.004 1.880 1.947 grid_integrate_task_list 119 12.3 1.838 1.908 1.838 1.908 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.829 1.870 pw_transfer 1439 11.6 0.065 0.069 1.821 1.857 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.729 1.768 make_images_data 4572 15.5 0.047 0.053 1.245 1.581 jit_kernel_multiply 8 16.4 0.654 1.558 0.654 1.558 prepare_preconditioner 11 7.9 0.000 0.000 1.500 1.526 make_preconditioner 11 8.9 0.000 0.000 1.500 1.526 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.100 1.497 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.405 1.460 wfi_extrapolate 11 7.9 0.001 0.001 1.432 1.432 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.383 1.421 potential_pw2rs 119 12.3 0.006 0.006 1.404 1.409 fft3d_ps 1201 14.6 0.521 0.579 1.359 1.391 mp_alltoall_d11v 2130 13.8 1.172 1.388 1.172 1.388 grid_collocate_task_list 119 9.7 1.288 1.334 1.288 1.334 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.253 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.200 1.246 transfer_rs2pw 487 10.6 0.005 0.005 1.095 1.177 mp_sum_d 4137 12.0 0.596 1.065 0.596 1.065 mp_allgather_i34 2286 14.5 0.594 1.003 0.594 1.003 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.974 0.975 acc_transpose_blocks_sync 82296 16.5 0.813 0.941 0.813 0.941 acc_transpose_blocks_kernels 27432 16.5 0.190 0.279 0.663 0.898 transfer_pw2rs 487 13.2 0.004 0.006 0.890 0.896 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.874 0.888 dbcsr_dot_sd 1205 11.9 0.071 0.087 0.405 0.831 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.001000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.090909, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.743808E+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 1607811. 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 0.009 0.035 31.838 31.839 qs_mol_dyn_low 1 2.0 0.003 0.003 31.601 31.609 qs_forces 11 3.9 0.005 0.008 31.542 31.543 qs_energies 11 4.9 0.001 0.002 30.008 30.013 scf_env_do_scf 11 5.9 0.000 0.001 25.277 25.277 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.900 22.900 dbcsr_multiply_generic 2286 12.5 0.096 0.099 16.912 16.994 qs_scf_new_mos 108 7.5 0.001 0.001 15.322 15.342 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.321 15.341 velocity_verlet 10 3.0 0.001 0.001 14.953 14.954 ot_scf_mini 108 9.5 0.002 0.002 14.552 14.570 multiply_cannon 2286 13.5 0.194 0.198 13.764 14.454 multiply_cannon_loop 2286 14.5 0.863 0.895 13.027 13.726 ot_mini 108 10.5 0.001 0.001 9.007 9.025 qs_ot_get_derivative 108 11.5 0.001 0.001 7.526 7.544 multiply_cannon_multrec 18288 15.5 1.851 2.939 7.060 7.426 dbcsr_mm_accdrv_process 38222 16.0 4.989 5.868 5.115 5.939 rebuild_ks_matrix 119 8.3 0.000 0.000 5.905 5.921 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.904 5.921 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.199 5.214 mp_waitall_1 158411 16.6 2.587 3.683 2.587 3.683 init_scf_run 11 5.9 0.000 0.001 3.577 3.577 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.576 3.576 sum_up_and_integrate 119 10.3 0.001 0.001 3.504 3.510 integrate_v_rspace 119 11.3 0.003 0.003 3.491 3.499 qs_ot_get_derivative_taylor 59 13.0 0.001 0.002 2.859 3.422 qs_ot_get_p 119 10.4 0.001 0.001 3.319 3.354 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.208 3.214 calculate_rho_elec 119 8.7 0.031 0.032 3.208 3.213 multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.475 2.445 calculate_first_density_matrix 1 7.0 0.000 0.000 2.372 2.373 init_scf_loop 11 6.9 0.000 0.000 2.361 2.361 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.963 2.333 apply_single 119 13.6 0.000 0.000 1.963 2.333 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.223 2.230 calculate_dm_sparse 119 9.5 0.000 0.001 1.933 1.945 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.925 1.925 make_m2s 4572 13.5 0.044 0.045 1.759 1.886 grid_integrate_task_list 119 12.3 1.812 1.879 1.812 1.879 density_rs2pw 119 9.7 0.004 0.004 1.783 1.878 pw_transfer 1439 11.6 0.065 0.068 1.821 1.830 make_images 4572 14.5 0.193 0.205 1.673 1.798 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.729 1.738 acc_transpose_blocks 18288 15.5 0.078 0.080 1.654 1.731 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.721 1.722 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.708 1.719 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.683 1.693 cp_fm_diag_elpa_base 50 14.0 1.659 1.669 1.681 1.691 prepare_preconditioner 11 7.9 0.000 0.000 1.626 1.628 make_preconditioner 11 8.9 0.000 0.000 1.626 1.628 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.485 1.571 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.544 1.549 ot_diis_step 108 11.5 0.011 0.012 1.466 1.466 mp_sum_l 7287 12.8 1.001 1.445 1.001 1.445 fft_wrap_pw1pw2_140 487 13.2 0.179 0.183 1.404 1.415 grid_collocate_task_list 119 9.7 1.233 1.348 1.233 1.348 potential_pw2rs 119 12.3 0.007 0.008 1.304 1.309 fft3d_ps 1201 14.6 0.545 0.567 1.282 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.263 multiply_cannon_sync_h2d 18288 15.5 1.027 1.184 1.027 1.184 wfi_extrapolate 11 7.9 0.001 0.001 1.152 1.152 transfer_rs2pw 487 10.6 0.005 0.005 0.937 1.031 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.944 0.962 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 0.936 0.940 make_images_data 4572 15.5 0.047 0.051 0.752 0.895 jit_kernel_multiply 4 15.4 0.064 0.842 0.064 0.842 acc_transpose_blocks_sync 54864 16.5 0.747 0.821 0.747 0.821 acc_transpose_blocks_kernels 18288 16.5 0.219 0.226 0.809 0.820 hybrid_alltoall_any 4725 16.4 0.059 0.117 0.654 0.816 transfer_pw2rs 487 13.2 0.004 0.004 0.787 0.790 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 mp_alltoall_d11v 2130 13.8 0.637 0.749 0.637 0.749 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.668 0.738 cp_fm_cholesky_invert 11 10.9 0.688 0.692 0.688 0.692 mp_alltoall_z22v 1201 16.6 0.592 0.658 0.592 0.658 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.839000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.272727, yerr=2.004128 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.797952E+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 0.010 0.028 36.650 36.651 qs_mol_dyn_low 1 2.0 0.003 0.004 36.405 36.414 qs_forces 11 3.9 0.002 0.003 36.057 36.058 qs_energies 11 4.9 0.001 0.002 34.356 34.363 scf_env_do_scf 11 5.9 0.000 0.001 29.241 29.242 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.854 25.854 dbcsr_multiply_generic 2286 12.5 0.102 0.104 20.025 20.161 velocity_verlet 10 3.0 0.002 0.002 18.526 18.540 qs_scf_new_mos 108 7.5 0.001 0.001 17.873 17.930 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.872 17.929 ot_scf_mini 108 9.5 0.002 0.003 16.843 16.895 multiply_cannon 2286 13.5 0.219 0.227 16.348 16.775 multiply_cannon_loop 2286 14.5 1.515 1.617 15.423 15.790 ot_mini 108 10.5 0.001 0.001 10.450 10.511 multiply_cannon_multrec 27432 15.5 2.471 3.353 9.166 9.672 qs_ot_get_derivative 108 11.5 0.001 0.001 8.589 8.641 dbcsr_mm_accdrv_process 47916 15.9 6.059 7.763 6.592 7.907 rebuild_ks_matrix 119 8.3 0.000 0.000 6.274 6.320 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.273 6.319 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.557 5.598 init_scf_run 11 5.9 0.000 0.001 3.786 3.786 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.786 3.786 qs_ot_get_p 119 10.4 0.001 0.001 3.565 3.640 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.005 3.503 sum_up_and_integrate 119 10.3 0.001 0.001 3.445 3.454 integrate_v_rspace 119 11.3 0.003 0.003 3.433 3.443 init_scf_loop 11 6.9 0.000 0.000 3.369 3.369 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.308 3.346 calculate_rho_elec 119 8.7 0.040 0.046 3.307 3.346 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.197 2.660 apply_single 119 13.6 0.000 0.000 2.196 2.660 acc_transpose_blocks 27432 15.5 0.118 0.123 2.411 2.559 prepare_preconditioner 11 7.9 0.000 0.000 2.534 2.541 make_preconditioner 11 8.9 0.000 0.000 2.534 2.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.129 2.466 mp_waitall_1 137007 16.6 1.795 2.438 1.795 2.438 calculate_first_density_matrix 1 7.0 0.000 0.000 2.418 2.421 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.304 2.329 make_m2s 4572 13.5 0.054 0.056 2.199 2.305 calculate_dm_sparse 119 9.5 0.000 0.000 2.206 2.267 make_images 4572 14.5 0.274 0.336 2.091 2.195 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.172 2.184 pw_transfer 1439 11.6 0.064 0.068 1.964 1.997 grid_integrate_task_list 119 12.3 1.833 1.911 1.833 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.872 1.908 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.885 1.885 density_rs2pw 119 9.7 0.004 0.004 1.776 1.875 ot_diis_step 108 11.5 0.012 0.012 1.820 1.820 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.773 1.773 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.709 1.719 mp_sum_l 7287 12.8 1.048 1.647 1.048 1.647 fft_wrap_pw1pw2_140 487 13.2 0.227 0.235 1.556 1.593 acc_transpose_blocks_sync 82296 16.5 1.395 1.549 1.395 1.549 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.538 1.549 cp_fm_diag_elpa_base 50 14.0 1.504 1.522 1.536 1.546 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.880 1.471 fft3d_ps 1201 14.6 0.592 0.653 1.361 1.383 jit_kernel_multiply 7 16.3 0.465 1.374 0.465 1.374 grid_collocate_task_list 119 9.7 1.249 1.337 1.249 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.303 1.316 wfi_extrapolate 11 7.9 0.001 0.001 1.315 1.315 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.281 1.302 potential_pw2rs 119 12.3 0.009 0.009 1.258 1.260 cp_fm_upper_to_full 72 14.2 0.836 1.192 0.836 1.192 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.074 1.074 dbcsr_complete_redistribute 329 12.2 0.117 0.152 0.777 1.061 transfer_rs2pw 487 10.6 0.004 0.005 0.865 0.963 make_images_data 4572 15.5 0.048 0.053 0.799 0.908 acc_transpose_blocks_kernels 27432 16.5 0.274 0.281 0.868 0.886 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.878 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.582 0.858 hybrid_alltoall_any 4725 16.4 0.066 0.157 0.689 0.840 mp_alltoall_d11v 2130 13.8 0.695 0.833 0.695 0.833 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.809 mp_alltoall_i22 627 13.8 0.438 0.736 0.438 0.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.651000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.909091, yerr=2.712079 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 620.331008E+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 0.019 0.047 28.909 28.917 qs_mol_dyn_low 1 2.0 0.003 0.004 28.633 28.644 qs_forces 11 3.9 0.002 0.003 28.539 28.541 qs_energies 11 4.9 0.002 0.002 26.843 26.845 scf_env_do_scf 11 5.9 0.000 0.001 21.909 21.909 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.515 19.516 velocity_verlet 10 3.0 0.002 0.002 14.509 14.514 dbcsr_multiply_generic 2286 12.5 0.095 0.098 13.475 13.560 qs_scf_new_mos 108 7.5 0.001 0.001 11.949 11.973 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.948 11.973 multiply_cannon 2286 13.5 0.226 0.235 10.949 11.342 ot_scf_mini 108 9.5 0.002 0.002 11.248 11.271 multiply_cannon_loop 2286 14.5 0.643 0.668 10.041 10.230 ot_mini 108 10.5 0.001 0.001 6.634 6.664 multiply_cannon_multrec 9144 15.5 1.861 2.136 6.329 6.610 rebuild_ks_matrix 119 8.3 0.000 0.000 5.746 5.769 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.745 5.769 qs_ot_get_derivative 108 11.5 0.001 0.001 5.357 5.381 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.111 5.132 dbcsr_mm_accdrv_process 12550 15.8 3.766 4.373 4.360 4.431 init_scf_run 11 5.9 0.000 0.001 3.481 3.481 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.481 3.481 sum_up_and_integrate 119 10.3 0.001 0.001 3.400 3.405 integrate_v_rspace 119 11.3 0.003 0.003 3.390 3.395 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.290 3.295 calculate_rho_elec 119 8.7 0.060 0.061 3.290 3.294 qs_ot_get_p 119 10.4 0.001 0.001 2.751 2.787 init_scf_loop 11 6.9 0.000 0.000 2.375 2.376 calculate_first_density_matrix 1 7.0 0.000 0.000 2.348 2.349 pw_transfer 1439 11.6 0.065 0.068 2.075 2.086 mp_waitall_1 115863 16.7 1.398 2.017 1.398 2.017 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.981 1.995 grid_integrate_task_list 119 12.3 1.861 1.921 1.861 1.921 make_m2s 4572 13.5 0.033 0.035 1.741 1.894 calculate_dm_sparse 119 9.5 0.000 0.000 1.854 1.873 density_rs2pw 119 9.7 0.003 0.004 1.716 1.805 make_images 4572 14.5 0.270 0.300 1.652 1.802 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.790 1.793 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.748 1.767 fft_wrap_pw1pw2_140 487 13.2 0.324 0.334 1.654 1.666 prepare_preconditioner 11 7.9 0.000 0.000 1.655 1.659 make_preconditioner 11 8.9 0.000 0.000 1.655 1.659 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.644 1.646 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.550 1.577 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.549 1.549 acc_transpose_blocks 9144 15.5 0.042 0.044 1.501 1.540 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.456 1.464 grid_collocate_task_list 119 9.7 1.295 1.384 1.295 1.384 fft3d_ps 1201 14.6 0.649 0.664 1.334 1.345 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.328 1.343 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.295 1.303 cp_fm_diag_elpa_base 50 14.0 1.268 1.284 1.294 1.302 ot_diis_step 108 11.5 0.013 0.013 1.264 1.264 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.255 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.242 1.243 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.207 1.240 apply_single 119 13.6 0.000 0.000 1.206 1.240 potential_pw2rs 119 12.3 0.010 0.010 1.214 1.216 jit_kernel_multiply 6 16.1 0.554 1.142 0.554 1.142 wfi_extrapolate 11 7.9 0.001 0.001 1.081 1.081 hybrid_alltoall_any 4725 16.4 0.065 0.178 0.722 0.929 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.927 make_images_data 4572 15.5 0.042 0.046 0.746 0.901 mp_alltoall_d11v 2130 13.8 0.703 0.879 0.703 0.879 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.396 0.853 cp_fm_cholesky_invert 11 10.9 0.829 0.831 0.829 0.831 transfer_rs2pw 487 10.6 0.004 0.005 0.753 0.829 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.809 0.816 acc_transpose_blocks_sync 27432 16.5 0.721 0.757 0.721 0.757 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.754 0.757 acc_transpose_blocks_kernels 9144 16.5 0.118 0.122 0.722 0.725 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.685 0.724 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.308 0.654 transfer_pw2rs 487 13.2 0.003 0.004 0.627 0.628 mp_allgather_i34 2286 14.5 0.221 0.628 0.221 0.628 jit_kernel_transpose 5 15.6 0.604 0.606 0.604 0.606 mp_alltoall_z22v 1201 16.6 0.559 0.594 0.559 0.594 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.917000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=588.818182, yerr=5.023910 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 763.748352E+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 0.013 0.033 43.187 43.189 qs_mol_dyn_low 1 2.0 0.003 0.004 42.886 42.895 qs_forces 11 3.9 0.003 0.003 42.823 42.824 qs_energies 11 4.9 0.004 0.005 40.806 40.810 scf_env_do_scf 11 5.9 0.001 0.001 34.919 34.919 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.075 27.076 velocity_verlet 10 3.0 0.002 0.002 24.133 24.139 dbcsr_multiply_generic 2286 12.5 0.104 0.106 19.197 19.351 qs_scf_new_mos 108 7.5 0.001 0.001 17.376 17.475 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.376 17.475 ot_scf_mini 108 9.5 0.002 0.002 16.208 16.311 multiply_cannon 2286 13.5 0.298 0.303 15.303 16.199 multiply_cannon_loop 2286 14.5 0.873 0.908 14.053 14.985 ot_mini 108 10.5 0.001 0.001 9.940 10.060 multiply_cannon_multrec 9144 15.5 3.433 4.815 8.981 9.107 qs_ot_get_derivative 108 11.5 0.001 0.001 7.889 7.993 init_scf_loop 11 6.9 0.000 0.000 7.818 7.819 rebuild_ks_matrix 119 8.3 0.000 0.000 7.280 7.427 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.279 7.426 prepare_preconditioner 11 7.9 0.000 0.000 6.857 6.870 make_preconditioner 11 8.9 0.000 0.000 6.857 6.870 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.384 6.751 dbcsr_mm_accdrv_process 12550 15.8 4.707 6.680 5.411 6.714 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.560 6.694 cp_fm_upper_to_full 72 14.2 3.226 4.646 3.226 4.646 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.206 4.248 calculate_rho_elec 119 8.7 0.118 0.120 4.206 4.247 sum_up_and_integrate 119 10.3 0.001 0.001 3.849 3.856 integrate_v_rspace 119 11.3 0.004 0.004 3.839 3.845 init_scf_run 11 5.9 0.000 0.001 3.829 3.829 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.829 3.829 qs_ot_get_p 119 10.4 0.001 0.001 3.332 3.472 mp_waitall_1 94719 16.7 2.247 3.212 2.247 3.212 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.768 3.203 pw_transfer 1439 11.6 0.068 0.069 3.024 3.029 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.925 2.931 dbcsr_complete_redistribute 329 12.2 0.283 0.287 1.995 2.856 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.695 2.541 fft_wrap_pw1pw2_140 487 13.2 0.652 0.659 2.503 2.514 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.231 2.490 apply_single 119 13.6 0.000 0.000 2.231 2.490 calculate_dm_sparse 119 9.5 0.000 0.000 2.439 2.455 make_m2s 4572 13.5 0.037 0.037 2.306 2.454 calculate_first_density_matrix 1 7.0 0.000 0.000 2.355 2.376 make_images 4572 14.5 0.355 0.386 2.184 2.333 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.467 2.305 mp_alltoall_i22 627 13.8 1.445 2.265 1.445 2.265 density_rs2pw 119 9.7 0.003 0.003 2.212 2.238 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.353 2.200 grid_integrate_task_list 119 12.3 2.076 2.117 2.076 2.117 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.059 2.111 ot_diis_step 108 11.5 0.014 0.015 2.022 2.022 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.965 1.966 acc_transpose_blocks 9144 15.5 0.044 0.045 1.863 1.928 fft3d_ps 1201 14.6 0.872 0.889 1.843 1.849 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.846 1.847 mp_sum_l 7287 12.8 1.039 1.825 1.039 1.825 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.775 1.776 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.600 1.644 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.609 1.610 grid_collocate_task_list 119 9.7 1.519 1.555 1.519 1.555 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.435 1.452 cp_fm_cholesky_invert 11 10.9 1.402 1.405 1.402 1.405 wfi_extrapolate 11 7.9 0.001 0.001 1.391 1.391 potential_pw2rs 119 12.3 0.013 0.014 1.352 1.354 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.318 1.335 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.322 1.323 cp_fm_diag_elpa_base 50 14.0 1.175 1.228 1.320 1.321 mp_alltoall_d11v 2130 13.8 1.196 1.242 1.196 1.242 hybrid_alltoall_any 4725 16.4 0.092 0.153 1.042 1.217 acc_transpose_blocks_sync 27432 16.5 1.120 1.187 1.120 1.187 make_images_data 4572 15.5 0.046 0.050 0.966 1.149 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.103 1.116 jit_kernel_multiply 6 15.6 0.673 1.067 0.673 1.067 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.997 1.050 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.929 0.942 qs_create_task_list 11 7.9 0.001 0.001 0.931 0.940 generate_qs_task_list 11 8.9 0.371 0.389 0.931 0.940 mp_alltoall_z22v 1201 16.6 0.834 0.867 0.834 0.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.189000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=718.545455, yerr=12.572435 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 500.645888E+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 821480. 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 0.040 0.109 85.583 85.591 qs_mol_dyn_low 1 2.0 0.017 0.063 84.842 84.854 qs_forces 11 3.9 0.003 0.003 81.780 81.793 qs_energies 11 4.9 0.010 0.044 78.947 78.969 scf_env_do_scf 11 5.9 0.001 0.002 69.811 69.813 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 64.475 64.475 dbcsr_multiply_generic 2055 12.4 0.105 0.110 51.526 51.760 qs_scf_new_mos 99 7.5 0.000 0.001 47.610 47.738 qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.610 47.738 velocity_verlet 10 3.0 0.001 0.002 46.168 46.201 ot_scf_mini 99 9.5 0.002 0.003 45.210 45.319 multiply_cannon 2055 13.4 0.182 0.187 43.006 44.050 multiply_cannon_loop 2055 14.4 1.809 1.849 42.081 43.166 ot_mini 99 10.5 0.001 0.001 27.061 27.166 qs_ot_get_derivative 99 11.5 0.001 0.001 20.150 20.259 multiply_cannon_multrec 49320 15.4 11.360 12.072 17.446 18.237 rebuild_ks_matrix 110 8.3 0.000 0.001 14.407 14.552 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.015 14.406 14.552 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.636 12.768 mp_waitall_1 220248 16.4 11.111 11.941 11.111 11.941 multiply_cannon_sync_h2d 49320 15.4 9.594 10.137 9.594 10.137 qs_ot_get_p 110 10.4 0.001 0.001 9.594 9.742 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.907 8.457 multiply_cannon_metrocomm3 49320 15.4 0.083 0.089 6.831 7.911 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.304 7.821 apply_single 110 13.6 0.000 0.001 7.304 7.821 sum_up_and_integrate 110 10.3 0.002 0.004 6.883 6.898 integrate_v_rspace 110 11.3 0.003 0.003 6.857 6.879 init_scf_run 11 5.9 0.000 0.001 6.748 6.748 scf_env_initial_rho_setup 11 6.9 0.006 0.007 6.747 6.748 ot_diis_step 99 11.5 0.005 0.006 6.667 6.667 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.392 6.418 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.202 6.374 calculate_rho_elec 110 8.6 0.021 0.024 6.202 6.374 dbcsr_mm_accdrv_process 87628 16.1 3.113 3.182 5.954 6.194 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.562 5.562 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.384 5.449 init_scf_loop 11 6.9 0.001 0.004 5.311 5.311 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.005 5.028 cp_fm_diag_elpa_base 48 14.0 4.992 5.016 5.003 5.026 mp_sum_l 6594 12.7 4.286 4.955 4.286 4.955 wfi_extrapolate 11 7.9 0.001 0.001 3.998 3.998 make_m2s 4110 13.4 0.060 0.065 3.850 3.952 calculate_dm_sparse 110 9.5 0.001 0.001 3.790 3.899 make_images 4110 14.4 0.177 0.189 3.755 3.862 multiply_cannon_metrocomm1 49320 15.4 0.067 0.068 2.507 3.756 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.553 3.557 density_rs2pw 110 9.6 0.004 0.004 3.218 3.444 grid_integrate_task_list 110 12.3 3.216 3.404 3.216 3.404 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.229 3.290 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.219 3.269 prepare_preconditioner 11 7.9 0.000 0.000 3.130 3.148 make_preconditioner 11 8.9 0.000 0.001 3.130 3.148 mp_sum_dm 438 4.9 2.991 3.046 2.991 3.046 pw_transfer 1331 11.6 0.055 0.076 2.962 3.039 md_write_output 11 3.9 0.017 1.386 0.036 2.973 md_output 10 3.0 0.000 0.000 0.035 2.973 update_particle_set 20 4.0 0.000 0.000 2.935 2.969 make_full_inverse_cholesky 11 9.9 0.000 0.001 2.931 2.966 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.873 2.954 calculate_first_density_matrix 1 7.0 0.001 0.003 2.644 2.653 acc_transpose_blocks 49320 15.4 0.212 0.220 2.588 2.641 jit_kernel_multiply 13 15.9 2.556 2.602 2.556 2.602 fft_wrap_pw1pw2_140 451 13.1 0.312 0.337 2.472 2.568 mp_alltoall_d11v 2046 13.8 2.079 2.514 2.079 2.514 potential_pw2rs 110 12.3 0.005 0.006 2.490 2.503 transfer_rs2pw 451 10.6 0.005 0.006 2.047 2.326 mp_waitany 14300 13.8 2.034 2.306 2.034 2.306 grid_collocate_task_list 110 9.6 2.160 2.306 2.160 2.306 fft3d_ps 1111 14.6 0.789 0.879 2.162 2.214 mp_sum_d 3891 11.9 1.411 2.120 1.411 2.120 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.901 1.918 make_images_data 4110 15.4 0.044 0.048 1.772 1.894 hybrid_alltoall_any 4261 16.3 0.085 0.485 1.537 1.803 qs_energies_init_hamiltonians 11 5.9 0.016 0.125 1.742 1.761 cp_fm_cholesky_invert 11 10.9 1.715 1.718 1.715 1.718 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.591000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.545455, yerr=2.104698 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 594.546688E+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 2958352. 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 0.036 0.113 68.415 68.423 qs_mol_dyn_low 1 2.0 0.003 0.005 68.023 68.033 qs_forces 11 3.9 0.003 0.004 67.954 67.955 qs_energies 11 4.9 0.002 0.008 64.651 64.654 scf_env_do_scf 11 5.9 0.001 0.001 55.963 55.966 scf_env_do_scf_inner_loop 99 6.5 0.003 0.009 48.604 48.605 dbcsr_multiply_generic 2055 12.4 0.116 0.119 37.652 37.847 velocity_verlet 10 3.0 0.001 0.002 35.545 35.546 qs_scf_new_mos 99 7.5 0.001 0.001 32.905 33.042 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.904 33.042 multiply_cannon 2055 13.4 0.223 0.242 31.173 32.247 ot_scf_mini 99 9.5 0.003 0.003 31.242 31.370 multiply_cannon_loop 2055 14.4 1.157 1.178 29.968 30.779 ot_mini 99 10.5 0.001 0.001 18.254 18.380 multiply_cannon_multrec 24660 15.4 6.931 8.536 14.031 15.517 rebuild_ks_matrix 110 8.3 0.000 0.001 13.419 13.541 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.018 13.419 13.541 qs_ot_get_derivative 99 11.5 0.001 0.002 12.499 12.629 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.803 11.911 mp_waitall_1 176588 16.5 7.419 9.624 7.419 9.624 multiply_cannon_metrocomm3 24660 15.4 0.074 0.077 5.093 7.791 multiply_cannon_sync_h2d 24660 15.4 6.335 7.377 6.335 7.377 init_scf_loop 11 6.9 0.000 0.001 7.325 7.326 dbcsr_mm_accdrv_process 52282 16.1 5.638 6.590 6.931 7.267 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.434 7.117 apply_single 110 13.6 0.000 0.001 6.434 7.117 qs_ot_get_p 110 10.4 0.001 0.001 6.387 6.539 sum_up_and_integrate 110 10.3 0.002 0.003 6.310 6.319 integrate_v_rspace 110 11.3 0.003 0.003 6.282 6.294 init_scf_run 11 5.9 0.000 0.001 6.136 6.137 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.136 6.136 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.827 5.834 calculate_rho_elec 110 8.6 0.039 0.047 5.826 5.834 ot_diis_step 99 11.5 0.010 0.010 5.709 5.709 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.688 5.403 prepare_preconditioner 11 7.9 0.000 0.000 5.328 5.348 make_preconditioner 11 8.9 0.000 0.000 5.328 5.348 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.915 5.065 make_m2s 4110 13.4 0.056 0.060 4.134 4.549 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.518 4.539 make_images 4110 14.4 0.409 0.469 4.023 4.432 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.058 4.059 pw_transfer 1331 11.6 0.066 0.073 3.504 3.671 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.397 3.566 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.502 3.513 cp_fm_diag_elpa_base 48 14.0 3.456 3.470 3.499 3.510 wfi_extrapolate 11 7.9 0.001 0.001 3.458 3.458 grid_integrate_task_list 110 12.3 3.167 3.359 3.167 3.359 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.251 3.325 density_rs2pw 110 9.6 0.004 0.004 3.077 3.291 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.224 3.226 fft_wrap_pw1pw2_140 451 13.1 0.358 0.376 2.933 3.104 calculate_dm_sparse 110 9.5 0.001 0.001 2.973 3.004 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.881 2.921 fft3d_ps 1111 14.6 1.115 1.361 2.488 2.671 make_images_data 4110 15.4 0.049 0.053 2.252 2.670 hybrid_alltoall_any 4261 16.3 0.106 0.461 1.946 2.667 calculate_first_density_matrix 1 7.0 0.000 0.000 2.581 2.583 cp_fm_cholesky_invert 11 10.9 2.489 2.496 2.489 2.496 mp_sum_l 6594 12.7 1.762 2.361 1.762 2.361 grid_collocate_task_list 110 9.6 2.171 2.338 2.171 2.338 potential_pw2rs 110 12.3 0.008 0.009 2.196 2.207 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.044 2.045 acc_transpose_blocks 24660 15.4 0.114 0.119 1.980 2.008 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.950 1.968 mp_alltoall_d11v 2046 13.8 1.677 1.869 1.677 1.869 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.771 1.787 jit_kernel_multiply 9 16.2 0.926 1.726 0.926 1.726 multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.783 1.725 transfer_rs2pw 451 10.6 0.006 0.007 1.489 1.659 mp_irecv_dv 57340 16.2 0.659 1.606 0.659 1.606 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.544 1.557 mp_allgather_i34 2055 14.4 0.510 1.500 0.510 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.490 mp_waitany 10164 13.8 1.251 1.478 1.251 1.478 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.423000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=563.000000, yerr=7.122308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 669.057024E+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 0.039 0.099 60.595 60.602 qs_mol_dyn_low 1 2.0 0.003 0.005 59.849 59.877 qs_forces 11 3.9 0.003 0.003 59.772 59.773 qs_energies 11 4.9 0.006 0.020 56.576 56.592 scf_env_do_scf 11 5.9 0.001 0.002 48.470 48.470 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 39.862 39.863 velocity_verlet 10 3.0 0.001 0.002 32.383 32.385 dbcsr_multiply_generic 2055 12.4 0.109 0.113 28.552 28.765 qs_scf_new_mos 99 7.5 0.001 0.001 25.150 25.239 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.150 25.238 ot_scf_mini 99 9.5 0.002 0.003 23.902 24.003 multiply_cannon 2055 13.4 0.212 0.221 22.463 23.624 multiply_cannon_loop 2055 14.4 0.815 0.851 21.308 22.348 ot_mini 99 10.5 0.001 0.001 13.613 13.716 rebuild_ks_matrix 110 8.3 0.000 0.000 12.135 12.262 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.018 12.135 12.262 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.753 10.892 multiply_cannon_multrec 16440 15.4 3.608 4.551 9.824 10.741 mp_waitall_1 139946 16.5 6.813 9.920 6.813 9.920 qs_ot_get_derivative 99 11.5 0.001 0.001 9.205 9.307 init_scf_loop 11 6.9 0.027 0.108 8.573 8.575 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.316 7.274 prepare_preconditioner 11 7.9 0.000 0.000 6.723 6.738 make_preconditioner 11 8.9 0.000 0.001 6.723 6.738 make_full_inverse_cholesky 11 9.9 0.000 0.001 6.046 6.421 sum_up_and_integrate 110 10.3 0.002 0.003 6.263 6.276 integrate_v_rspace 110 11.3 0.003 0.003 6.237 6.250 dbcsr_mm_accdrv_process 34862 16.1 5.362 5.752 6.061 6.196 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.823 5.835 calculate_rho_elec 110 8.6 0.059 0.059 5.822 5.835 qs_ot_get_p 110 10.4 0.001 0.001 5.477 5.609 init_scf_run 11 5.9 0.000 0.001 5.504 5.504 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.504 5.504 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.864 5.354 apply_single 110 13.6 0.000 0.000 4.864 5.354 make_m2s 4110 13.4 0.049 0.050 4.080 4.426 ot_diis_step 99 11.5 0.011 0.011 4.379 4.379 make_images 4110 14.4 0.400 0.527 3.964 4.309 multiply_cannon_sync_h2d 16440 15.4 3.273 4.015 3.273 4.015 qs_ot_p2m_diag 48 11.0 0.043 0.052 3.846 3.850 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.195 3.779 pw_transfer 1331 11.6 0.066 0.072 3.592 3.602 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.485 3.499 cp_dbcsr_syevd 48 12.0 0.005 0.010 3.476 3.478 grid_integrate_task_list 110 12.3 3.202 3.393 3.202 3.393 density_rs2pw 110 9.6 0.004 0.004 2.984 3.209 fft_wrap_pw1pw2_140 451 13.1 0.461 0.471 3.021 3.036 wfi_extrapolate 11 7.9 0.001 0.001 2.969 2.969 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.913 2.930 cp_fm_diag_elpa_base 48 14.0 2.844 2.870 2.910 2.929 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.774 2.779 make_images_data 4110 15.4 0.046 0.051 2.270 2.731 hybrid_alltoall_any 4261 16.3 0.109 0.379 1.995 2.669 cp_fm_cholesky_invert 11 10.9 2.578 2.584 2.578 2.584 calculate_dm_sparse 110 9.5 0.001 0.001 2.519 2.555 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.433 2.482 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.416 2.474 calculate_first_density_matrix 1 7.0 0.001 0.004 2.444 2.445 fft3d_ps 1111 14.6 1.117 1.127 2.401 2.415 multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.887 2.373 grid_collocate_task_list 110 9.6 2.216 2.370 2.216 2.370 mp_irecv_dv 48980 15.7 0.813 2.242 0.813 2.242 mp_alltoall_d11v 2046 13.8 1.800 2.201 1.800 2.201 potential_pw2rs 110 12.3 0.011 0.011 2.116 2.127 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.084 2.085 mp_sum_l 6594 12.7 1.421 2.068 1.421 2.068 dbcsr_complete_redistribute 325 12.2 0.325 0.360 1.441 1.928 cp_fm_upper_to_full 70 14.2 1.459 1.861 1.459 1.861 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.648 1.662 acc_transpose_blocks 16440 15.4 0.077 0.080 1.589 1.643 transfer_rs2pw 451 10.6 0.005 0.006 1.364 1.625 cp_fm_cholesky_decompose 22 10.9 1.568 1.594 1.568 1.594 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.471 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.457 1.469 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.986 1.466 mp_allgather_i34 2055 14.4 0.464 1.453 0.464 1.453 mp_waitany 17072 13.8 1.153 1.394 1.153 1.394 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.269 1.279 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.173 1.244 rs_gather_matrices 110 12.3 0.137 0.151 0.867 1.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.602000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.909091, yerr=7.378772 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 736.247808E+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 0.017 0.036 69.997 70.000 qs_mol_dyn_low 1 2.0 0.003 0.004 69.683 69.694 qs_forces 11 3.9 0.003 0.003 69.612 69.615 qs_energies 11 4.9 0.003 0.019 66.179 66.184 scf_env_do_scf 11 5.9 0.001 0.002 57.321 57.324 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.800 44.802 velocity_verlet 10 3.0 0.001 0.002 39.029 39.032 dbcsr_multiply_generic 2055 12.4 0.119 0.122 31.405 31.703 qs_scf_new_mos 99 7.5 0.001 0.001 29.665 29.769 qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.664 29.769 ot_scf_mini 99 9.5 0.002 0.003 27.931 28.020 multiply_cannon 2055 13.4 0.238 0.254 23.752 24.900 multiply_cannon_loop 2055 14.4 1.393 1.492 22.139 22.938 ot_mini 99 10.5 0.001 0.001 15.511 15.629 multiply_cannon_multrec 24660 15.4 4.081 6.737 13.093 14.328 init_scf_loop 11 6.9 0.001 0.004 12.470 12.471 rebuild_ks_matrix 110 8.3 0.000 0.000 12.276 12.392 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.275 12.391 qs_ot_get_derivative 99 11.5 0.001 0.001 11.223 11.319 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.854 10.959 prepare_preconditioner 11 7.9 0.000 0.000 10.679 10.694 make_preconditioner 11 8.9 0.000 0.000 10.679 10.694 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.860 10.360 dbcsr_mm_accdrv_process 52304 16.0 7.733 9.482 8.855 9.796 qs_ot_get_p 110 10.4 0.001 0.001 7.192 7.343 sum_up_and_integrate 110 10.3 0.001 0.002 6.472 6.483 mp_waitall_1 121746 16.5 4.406 6.460 4.406 6.460 integrate_v_rspace 110 11.3 0.003 0.003 6.446 6.459 make_m2s 4110 13.4 0.060 0.063 5.774 6.173 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.140 6.150 calculate_rho_elec 110 8.6 0.078 0.081 6.140 6.149 make_images 4110 14.4 0.574 0.693 5.631 6.027 init_scf_run 11 5.9 0.000 0.001 5.994 5.994 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.994 5.994 qs_ot_p2m_diag 48 11.0 0.055 0.064 5.111 5.131 cp_fm_upper_to_full 70 14.2 3.451 4.998 3.451 4.998 cp_dbcsr_syevd 48 12.0 0.005 0.018 4.513 4.514 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.121 4.260 apply_single 110 13.6 0.000 0.000 4.121 4.260 ot_diis_step 99 11.5 0.011 0.011 4.241 4.242 pw_transfer 1331 11.6 0.065 0.073 4.034 4.071 dbcsr_complete_redistribute 325 12.2 0.405 0.463 2.849 4.033 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.927 3.968 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.845 3.855 cp_fm_diag_elpa_base 48 14.0 3.666 3.729 3.829 3.838 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.700 3.755 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.598 3.652 grid_integrate_task_list 110 12.3 3.277 3.467 3.277 3.467 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.266 3.433 density_rs2pw 110 9.6 0.004 0.004 3.240 3.389 fft_wrap_pw1pw2_140 451 13.1 0.533 0.546 3.280 3.323 make_images_data 4110 15.4 0.049 0.052 2.798 3.267 hybrid_alltoall_any 4261 16.3 0.123 0.463 2.449 3.248 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.435 3.229 cp_fm_cholesky_invert 11 10.9 3.159 3.171 3.159 3.171 wfi_extrapolate 11 7.9 0.001 0.001 3.142 3.143 calculate_dm_sparse 110 9.5 0.001 0.001 3.094 3.124 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.810 2.961 mp_alltoall_i22 605 13.7 1.720 2.913 1.720 2.913 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.871 2.873 fft3d_ps 1111 14.6 1.157 1.198 2.752 2.768 calculate_first_density_matrix 1 7.0 0.001 0.004 2.744 2.746 multiply_cannon_sync_h2d 24660 15.4 2.356 2.570 2.356 2.570 acc_transpose_blocks 24660 15.4 0.111 0.114 2.381 2.559 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.429 2.463 grid_collocate_task_list 110 9.6 2.262 2.381 2.262 2.381 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.302 2.303 potential_pw2rs 110 12.3 0.012 0.013 2.250 2.258 mp_alltoall_d11v 2046 13.8 1.996 2.193 1.996 2.193 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.882 1.922 cp_fm_cholesky_decompose 22 10.9 1.852 1.908 1.852 1.908 mp_sum_l 6594 12.7 1.193 1.726 1.193 1.726 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.706 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.670 1.681 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.619 1.638 mp_allgather_i34 2055 14.4 0.683 1.634 0.683 1.634 acc_transpose_blocks_sync 73980 16.4 1.365 1.536 1.365 1.536 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.847 1.528 transfer_rs2pw 451 10.6 0.005 0.006 1.319 1.493 mp_alltoall_z22v 1111 16.6 1.379 1.457 1.379 1.457 mp_irecv_dv 62702 16.1 0.747 1.449 0.747 1.449 jit_kernel_multiply 8 15.8 0.775 1.448 0.775 1.448 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=70.000000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.454545, yerr=10.316480 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 866.496512E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 55.251 55.252 qs_mol_dyn_low 1 2.0 0.003 0.003 55.013 55.023 qs_forces 11 3.9 0.003 0.003 54.948 54.948 qs_energies 11 4.9 0.002 0.003 51.312 51.317 scf_env_do_scf 11 5.9 0.000 0.001 42.572 42.572 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.966 34.967 velocity_verlet 10 3.0 0.002 0.002 30.938 30.941 dbcsr_multiply_generic 2055 12.4 0.107 0.109 23.164 23.368 qs_scf_new_mos 99 7.5 0.001 0.001 20.417 20.495 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.416 20.495 ot_scf_mini 99 9.5 0.002 0.002 19.174 19.239 multiply_cannon 2055 13.4 0.239 0.255 17.712 18.852 multiply_cannon_loop 2055 14.4 0.604 0.628 16.501 16.908 rebuild_ks_matrix 110 8.3 0.000 0.000 11.605 11.696 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.605 11.695 ot_mini 99 10.5 0.001 0.001 10.672 10.740 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.325 10.407 multiply_cannon_multrec 8220 15.4 3.144 4.743 7.670 8.885 init_scf_loop 11 6.9 0.000 0.000 7.561 7.562 mp_waitall_1 103326 16.6 5.772 7.493 5.772 7.493 qs_ot_get_derivative 99 11.5 0.001 0.001 6.900 6.966 sum_up_and_integrate 110 10.3 0.001 0.002 6.196 6.213 integrate_v_rspace 110 11.3 0.003 0.003 6.169 6.185 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.994 6.010 calculate_rho_elec 110 8.6 0.113 0.113 5.994 6.009 prepare_preconditioner 11 7.9 0.000 0.000 5.926 5.937 make_preconditioner 11 8.9 0.000 0.000 5.926 5.937 init_scf_run 11 5.9 0.000 0.001 5.594 5.595 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.594 5.594 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.509 5.585 dbcsr_mm_accdrv_process 17442 15.9 3.177 3.952 4.386 5.321 qs_ot_get_p 110 10.4 0.001 0.001 4.591 4.666 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.126 4.562 make_m2s 4110 13.4 0.038 0.039 4.082 4.277 make_images 4110 14.4 0.650 0.708 3.953 4.143 pw_transfer 1331 11.6 0.066 0.070 4.055 4.063 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.947 3.959 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.800 3.867 apply_single 110 13.6 0.000 0.000 3.799 3.866 ot_diis_step 99 11.5 0.012 0.012 3.750 3.750 grid_integrate_task_list 110 12.3 3.385 3.494 3.385 3.494 fft_wrap_pw1pw2_140 451 13.1 0.720 0.736 3.439 3.452 qs_ot_p2m_diag 48 11.0 0.081 0.085 3.245 3.248 density_rs2pw 110 9.6 0.004 0.004 2.989 3.156 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.910 2.911 cp_fm_cholesky_invert 11 10.9 2.827 2.831 2.827 2.831 calculate_first_density_matrix 1 7.0 0.000 0.000 2.829 2.830 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.674 2.675 wfi_extrapolate 11 7.9 0.001 0.001 2.669 2.669 calculate_dm_sparse 110 9.5 0.001 0.001 2.593 2.635 hybrid_alltoall_any 4261 16.3 0.200 0.856 2.169 2.547 multiply_cannon_sync_h2d 8220 15.4 2.349 2.533 2.349 2.533 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.527 2.529 fft3d_ps 1111 14.6 1.294 1.303 2.489 2.501 grid_collocate_task_list 110 9.6 2.367 2.475 2.367 2.475 make_images_data 4110 15.4 0.040 0.046 2.151 2.409 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.375 2.383 cp_fm_diag_elpa_base 48 14.0 2.320 2.341 2.374 2.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.124 2.147 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.992 2.038 potential_pw2rs 110 12.3 0.015 0.015 2.000 2.002 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 1.999 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.906 1.950 mp_alltoall_d11v 2046 13.8 1.672 1.846 1.672 1.846 cp_fm_cholesky_decompose 22 10.9 1.635 1.648 1.635 1.648 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.500 1.622 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.606 1.615 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.564 dbcsr_complete_redistribute 325 12.2 0.586 0.628 1.464 1.555 acc_transpose_blocks 8220 15.4 0.040 0.041 1.365 1.398 mp_allgather_i34 2055 14.4 0.376 1.381 0.376 1.381 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.481 1.362 mp_irecv_dv 24056 15.7 0.454 1.319 0.454 1.319 qs_create_task_list 11 7.9 0.001 0.002 1.208 1.310 generate_qs_task_list 11 8.9 0.376 0.444 1.206 1.308 transfer_rs2pw 451 10.6 0.005 0.005 1.086 1.271 mp_waitany 9240 13.8 1.052 1.247 1.052 1.247 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.690 1.203 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.174 1.192 jit_kernel_multiply 7 15.7 0.894 1.179 0.894 1.179 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.252000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=814.000000, yerr=16.841507 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 1.425334E+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 0.014 0.034 88.269 88.271 qs_mol_dyn_low 1 2.0 0.003 0.005 87.893 87.903 qs_forces 11 3.9 0.004 0.004 87.806 87.807 qs_energies 11 4.9 0.004 0.005 83.675 83.677 scf_env_do_scf 11 5.9 0.000 0.001 73.139 73.140 velocity_verlet 10 3.0 0.015 0.030 55.981 55.988 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.869 44.871 dbcsr_multiply_generic 2055 12.4 0.122 0.127 29.801 29.863 init_scf_loop 11 6.9 0.000 0.000 28.201 28.202 qs_scf_new_mos 99 7.5 0.001 0.001 26.888 26.918 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.887 26.918 prepare_preconditioner 11 7.9 0.000 0.000 26.183 26.189 make_preconditioner 11 8.9 0.000 0.000 26.183 26.189 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.361 25.663 ot_scf_mini 99 9.5 0.002 0.002 25.082 25.112 multiply_cannon 2055 13.4 0.335 0.358 22.609 23.314 multiply_cannon_loop 2055 14.4 0.831 0.843 20.785 21.231 cp_fm_upper_to_full 70 14.2 12.794 18.345 12.794 18.345 ot_mini 99 10.5 0.001 0.001 14.194 14.219 rebuild_ks_matrix 110 8.3 0.001 0.001 14.004 14.043 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.003 14.043 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.718 12.753 dbcsr_complete_redistribute 325 12.2 1.025 1.045 7.367 10.555 multiply_cannon_multrec 8220 15.4 4.077 4.237 9.892 10.057 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.378 9.576 qs_ot_get_derivative 99 11.5 0.001 0.001 9.481 9.509 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.807 8.972 mp_alltoall_i22 605 13.7 5.430 8.651 5.430 8.651 mp_waitall_1 84994 16.7 7.635 8.456 7.635 8.456 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.471 7.509 calculate_rho_elec 110 8.6 0.223 0.223 7.471 7.508 sum_up_and_integrate 110 10.3 0.002 0.002 6.909 6.926 integrate_v_rspace 110 11.3 0.004 0.004 6.881 6.898 init_scf_run 11 5.9 0.000 0.001 6.251 6.251 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.251 6.251 make_m2s 4110 13.4 0.043 0.043 5.491 6.001 dbcsr_mm_accdrv_process 11614 15.7 3.834 4.157 5.667 5.925 make_images 4110 14.4 0.885 0.931 5.302 5.811 pw_transfer 1331 11.6 0.075 0.075 5.783 5.788 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.666 5.671 qs_ot_get_p 110 10.4 0.001 0.001 5.537 5.571 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.849 5.320 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.843 5.280 apply_single 110 13.6 0.000 0.000 4.843 5.280 cp_fm_cholesky_invert 11 10.9 5.111 5.115 5.111 5.115 fft_wrap_pw1pw2_140 451 13.1 1.368 1.374 4.986 4.990 ot_diis_step 99 11.5 0.015 0.015 4.688 4.688 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.976 3.985 density_rs2pw 110 9.6 0.004 0.004 3.915 3.938 grid_integrate_task_list 110 12.3 3.702 3.775 3.702 3.775 hybrid_alltoall_any 4261 16.3 0.266 0.571 2.959 3.742 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.683 3.684 make_images_data 4110 15.4 0.045 0.048 2.971 3.614 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.457 3.458 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.988 3.436 fft3d_ps 1111 14.6 1.884 1.893 3.370 3.375 calculate_dm_sparse 110 9.5 0.001 0.001 3.324 3.352 wfi_extrapolate 11 7.9 0.001 0.001 3.326 3.326 multiply_cannon_sync_h2d 8220 15.4 3.113 3.155 3.113 3.155 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.895 2.901 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.876 2.877 cp_fm_diag_elpa_base 48 14.0 2.336 2.531 2.874 2.874 calculate_first_density_matrix 1 7.0 0.000 0.000 2.805 2.808 grid_collocate_task_list 110 9.6 2.687 2.709 2.687 2.709 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.654 2.669 potential_pw2rs 110 12.3 0.021 0.021 2.411 2.413 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.386 2.403 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.197 2.260 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.189 mp_alltoall_d11v 2046 13.8 2.020 2.065 2.020 2.065 cp_fm_cholesky_decompose 22 10.9 1.955 1.968 1.955 1.968 qs_create_task_list 11 7.9 0.002 0.002 1.884 1.931 generate_qs_task_list 11 8.9 0.736 0.789 1.882 1.929 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.886 1.891 jit_kernel_multiply 10 15.3 1.636 1.870 1.636 1.870 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.814 1.830 acc_transpose_blocks 8220 15.4 0.041 0.042 1.736 1.767 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.271000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1263.090909, yerr=71.139370 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/15/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 1.086553E+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 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 632.709120E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 57688. MP_Allreduce 11097 796. MP_Sync 86 MP_Alltoall 2210 1895990. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.166 206.633 206.707 qs_mol_dyn_low 1 2.0 0.012 0.076 205.714 205.820 qs_forces 11 3.9 0.004 0.005 205.584 205.592 qs_energies 11 4.9 0.002 0.006 199.971 200.002 scf_env_do_scf 11 5.9 0.002 0.015 183.072 183.076 scf_env_do_scf_inner_loop 116 6.6 0.003 0.010 162.775 162.777 dbcsr_multiply_generic 2485 12.5 0.174 0.179 125.449 126.319 qs_scf_new_mos 116 7.6 0.001 0.001 123.814 124.015 qs_scf_loop_do_ot 116 8.6 0.001 0.001 123.813 124.014 velocity_verlet 10 3.0 0.001 0.002 121.905 121.907 ot_scf_mini 116 9.6 0.003 0.004 117.115 117.276 multiply_cannon 2485 13.5 0.234 0.240 101.196 103.536 multiply_cannon_loop 2485 14.5 2.390 2.439 99.052 101.488 ot_mini 116 10.6 0.001 0.001 66.254 66.432 multiply_cannon_multrec 59640 15.5 31.531 33.341 41.441 43.391 qs_ot_get_derivative 116 11.6 0.001 0.001 41.642 41.818 rebuild_ks_matrix 127 8.3 0.001 0.001 33.301 33.739 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.030 33.301 33.739 mp_waitall_1 264810 16.5 28.741 31.790 28.741 31.790 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.885 30.252 qs_ot_get_p 127 10.4 0.001 0.002 28.748 29.113 multiply_cannon_sync_h2d 59640 15.5 26.159 28.247 26.159 28.247 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.178 24.753 apply_single 127 13.6 0.001 0.001 24.177 24.753 ot_diis_step 116 11.6 0.007 0.008 24.367 24.368 qs_ot_p2m_diag 82 11.4 0.078 0.091 22.223 22.297 init_scf_loop 11 6.9 0.001 0.003 20.211 20.212 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 20.059 20.172 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.420 19.420 multiply_cannon_metrocomm3 59640 15.5 0.120 0.124 16.243 18.441 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.510 16.541 cp_fm_diag_elpa_base 82 14.4 16.443 16.476 16.505 16.537 prepare_preconditioner 11 7.9 0.000 0.000 15.613 15.665 make_preconditioner 11 8.9 0.000 0.001 15.613 15.665 make_full_inverse_cholesky 11 9.9 0.000 0.001 14.850 15.063 make_m2s 4970 13.5 0.103 0.113 13.619 13.916 sum_up_and_integrate 127 10.3 0.002 0.004 13.817 13.845 integrate_v_rspace 127 11.3 0.004 0.004 13.759 13.790 make_images 4970 14.5 0.396 0.415 13.441 13.746 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.953 13.111 calculate_rho_elec 127 8.7 0.045 0.063 12.952 13.111 init_scf_run 11 5.9 0.000 0.002 12.399 12.400 scf_env_initial_rho_setup 11 6.9 0.002 0.010 12.399 12.399 mp_sum_l 7884 12.9 9.429 10.843 9.429 10.843 dbcsr_mm_accdrv_process 123452 16.2 4.745 4.913 9.486 10.043 wfi_extrapolate 11 7.9 0.001 0.001 9.130 9.130 cp_fm_cholesky_invert 11 10.9 8.812 8.819 8.812 8.819 multiply_cannon_metrocomm1 59640 15.5 0.096 0.102 6.145 8.631 calculate_dm_sparse 127 9.5 0.001 0.001 8.507 8.613 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.181 8.320 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.083 8.175 pw_transfer 1535 11.6 0.073 0.093 7.478 7.661 make_images_data 4970 15.5 0.068 0.073 6.671 7.598 fft_wrap_pw1pw2 1281 12.7 0.010 0.013 7.277 7.460 grid_integrate_task_list 127 12.3 7.006 7.455 7.006 7.455 density_rs2pw 127 9.7 0.006 0.006 6.641 7.154 hybrid_alltoall_any 5155 16.4 0.296 2.262 5.836 7.075 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.639 6.654 fft_wrap_pw1pw2_140 519 13.2 0.856 0.892 6.422 6.590 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.735 5.849 fft3d_ps 1281 14.7 2.177 2.820 5.285 5.615 mp_alltoall_d11v 2401 14.1 4.222 5.525 4.222 5.525 grid_collocate_task_list 127 9.7 4.812 5.225 4.812 5.225 cp_fm_cholesky_decompose 22 10.9 4.626 4.639 4.626 4.639 potential_pw2rs 127 12.3 0.009 0.010 4.418 4.433 mp_sum_d 4456 12.1 3.457 4.166 3.457 4.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.707000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.727273, yerr=7.148947 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 846.258176E+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 4819548. 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 0.023 0.050 189.724 189.727 qs_mol_dyn_low 1 2.0 0.003 0.020 189.252 189.267 qs_forces 11 3.9 0.004 0.005 189.166 189.168 qs_energies 11 4.9 0.006 0.021 182.451 182.475 scf_env_do_scf 11 5.9 0.001 0.004 165.994 166.004 scf_env_do_scf_inner_loop 118 6.6 0.022 0.061 133.449 133.452 velocity_verlet 10 3.0 0.002 0.011 119.575 119.577 dbcsr_multiply_generic 2529 12.6 0.189 0.196 98.057 99.309 qs_scf_new_mos 118 7.6 0.001 0.001 94.796 95.455 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.796 95.454 ot_scf_mini 118 9.6 0.004 0.004 89.915 90.550 multiply_cannon 2529 13.6 0.508 0.563 77.801 82.993 multiply_cannon_loop 2529 14.6 1.575 1.641 74.387 77.321 ot_mini 118 10.6 0.001 0.001 50.730 51.380 mp_waitall_1 216598 16.6 24.458 39.588 24.458 39.588 multiply_cannon_multrec 30348 15.6 20.857 25.376 31.606 36.620 rebuild_ks_matrix 129 8.3 0.001 0.001 32.312 33.060 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.311 33.059 init_scf_loop 11 6.9 0.002 0.010 32.456 32.458 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.086 29.774 multiply_cannon_metrocomm3 30348 15.6 0.101 0.108 16.084 29.409 qs_ot_get_derivative 118 11.6 0.001 0.002 28.376 29.004 prepare_preconditioner 11 7.9 0.000 0.000 28.159 28.234 make_preconditioner 11 8.9 0.000 0.001 28.159 28.234 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.852 27.410 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.479 23.720 apply_single 129 13.6 0.001 0.001 22.478 23.720 ot_diis_step 118 11.6 0.014 0.015 22.179 22.181 qs_ot_get_p 129 10.4 0.001 0.002 21.130 21.858 multiply_cannon_sync_h2d 30348 15.6 17.888 20.472 17.888 20.472 cp_fm_cholesky_invert 11 10.9 16.437 16.449 16.437 16.449 qs_ot_p2m_diag 84 11.4 0.191 0.219 16.228 16.261 make_m2s 5058 13.6 0.088 0.092 14.221 15.897 make_images 5058 14.6 1.185 1.389 14.004 15.680 cp_dbcsr_syevd 84 12.4 0.006 0.006 15.012 15.013 sum_up_and_integrate 129 10.3 0.002 0.004 13.971 14.002 integrate_v_rspace 129 11.3 0.003 0.004 13.910 13.944 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.378 13.412 calculate_rho_elec 129 8.7 0.089 0.106 13.378 13.411 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.840 11.867 cp_fm_diag_elpa_base 84 14.4 11.584 11.679 11.834 11.859 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 11.266 11.727 init_scf_run 11 5.9 0.000 0.001 11.481 11.483 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.481 11.483 multiply_cannon_metrocomm4 27819 15.6 0.101 0.113 3.989 11.348 mp_irecv_dv 70084 16.3 3.785 10.942 3.785 10.942 dbcsr_mm_accdrv_process 62758 16.2 5.519 6.162 10.197 10.791 make_images_data 5058 15.6 0.067 0.079 8.410 10.436 hybrid_alltoall_any 5245 16.5 0.352 1.546 7.203 9.767 pw_transfer 1559 11.6 0.085 0.096 8.579 8.638 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.354 8.417 wfi_extrapolate 11 7.9 0.001 0.001 8.269 8.269 grid_integrate_task_list 129 12.3 7.247 7.584 7.247 7.584 fft_wrap_pw1pw2_140 527 13.2 0.943 0.964 7.425 7.502 density_rs2pw 129 9.7 0.006 0.007 7.034 7.457 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.261 7.050 cp_fm_cholesky_decompose 22 10.9 6.824 6.914 6.824 6.914 calculate_dm_sparse 129 9.5 0.001 0.001 6.552 6.711 mp_sum_l 8016 12.9 4.244 6.349 4.244 6.349 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.076 6.084 fft3d_ps 1301 14.7 2.852 3.036 5.884 5.972 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.446 5.508 grid_collocate_task_list 129 9.7 5.045 5.381 5.045 5.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.189 5.363 mp_allgather_i34 2529 14.6 1.918 5.104 1.918 5.104 mp_alltoall_d11v 2429 14.1 4.082 4.453 4.082 4.453 potential_pw2rs 129 12.3 0.016 0.019 4.434 4.447 dbcsr_complete_redistribute 397 12.7 0.779 0.883 3.132 3.951 mp_sum_d 4511 12.1 2.631 3.920 2.631 3.920 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.727000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=803.909091, yerr=4.888847 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 939.036672E+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 4020 57952. MP_Allreduce 11127 998. 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 0.011 0.032 178.366 178.367 qs_mol_dyn_low 1 2.0 0.003 0.004 177.968 177.982 qs_forces 11 3.9 0.004 0.005 177.867 177.869 qs_energies 11 4.9 0.001 0.002 171.299 171.309 scf_env_do_scf 11 5.9 0.001 0.001 155.591 155.593 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.810 119.811 velocity_verlet 10 3.0 0.001 0.002 114.322 114.325 dbcsr_multiply_generic 2507 12.6 0.184 0.188 82.491 83.732 qs_scf_new_mos 117 7.6 0.001 0.001 82.283 82.592 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.283 82.591 ot_scf_mini 117 9.6 0.003 0.004 78.016 78.374 multiply_cannon 2507 13.6 0.505 0.522 62.329 67.505 multiply_cannon_loop 2507 14.6 1.128 1.193 59.265 62.220 ot_mini 117 10.6 0.001 0.001 43.054 43.413 init_scf_loop 11 6.9 0.000 0.001 35.677 35.677 mp_waitall_1 170520 16.6 24.790 34.764 24.790 34.764 prepare_preconditioner 11 7.9 0.000 0.000 31.609 31.657 make_preconditioner 11 8.9 0.000 0.000 31.609 31.656 rebuild_ks_matrix 128 8.3 0.001 0.001 30.525 30.993 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 30.524 30.993 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.147 30.664 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.499 27.930 multiply_cannon_multrec 20056 15.6 13.088 16.066 22.433 25.460 multiply_cannon_metrocomm3 20056 15.6 0.063 0.067 15.238 24.771 qs_ot_get_derivative 117 11.6 0.001 0.002 23.486 23.834 qs_ot_get_p 128 10.4 0.001 0.001 20.287 20.739 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.590 20.582 apply_single 128 13.6 0.001 0.001 19.590 20.582 ot_diis_step 117 11.6 0.018 0.018 19.455 19.455 make_m2s 5014 13.6 0.078 0.082 14.983 16.217 make_images 5014 14.6 1.157 1.246 14.749 15.973 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.817 15.824 multiply_cannon_sync_h2d 20056 15.6 13.728 15.372 13.728 15.372 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.736 14.737 cp_fm_cholesky_invert 11 10.9 14.659 14.668 14.659 14.668 sum_up_and_integrate 128 10.3 0.002 0.003 14.137 14.162 integrate_v_rspace 128 11.3 0.003 0.004 14.078 14.105 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.775 13.800 calculate_rho_elec 128 8.7 0.131 0.145 13.774 13.799 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.432 11.456 cp_fm_diag_elpa_base 83 14.4 10.996 11.166 11.427 11.452 init_scf_run 11 5.9 0.000 0.001 10.650 10.650 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.649 10.650 make_images_data 5014 15.6 0.064 0.074 8.886 10.577 hybrid_alltoall_any 5200 16.5 0.448 2.033 7.683 10.113 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.317 9.571 pw_transfer 1547 11.6 0.084 0.103 9.019 9.121 multiply_cannon_metrocomm4 17549 15.6 0.065 0.076 3.464 9.088 dbcsr_mm_accdrv_process 41502 16.2 5.714 5.970 8.796 8.912 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.796 8.905 mp_irecv_dv 50230 16.2 3.336 8.833 3.336 8.833 grid_integrate_task_list 128 12.3 7.312 7.841 7.312 7.841 fft_wrap_pw1pw2_140 523 13.2 1.063 1.096 7.709 7.825 cp_fm_upper_to_full 105 14.8 6.029 7.689 6.029 7.689 wfi_extrapolate 11 7.9 0.001 0.001 7.592 7.593 cp_fm_cholesky_decompose 22 10.9 7.428 7.501 7.428 7.501 density_rs2pw 128 9.7 0.006 0.006 7.107 7.444 dbcsr_complete_redistribute 395 12.7 1.156 1.186 4.769 6.637 fft3d_ps 1291 14.7 2.825 3.066 6.105 6.210 calculate_dm_sparse 128 9.5 0.001 0.001 5.861 5.946 grid_collocate_task_list 128 9.7 5.165 5.626 5.165 5.626 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.474 5.478 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.563 5.432 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.722 5.360 mp_alltoall_d11v 2415 14.1 4.415 5.083 4.415 5.083 mp_sum_l 7950 12.9 3.343 4.931 3.343 4.931 mp_allgather_i34 2507 14.6 1.557 4.731 1.557 4.731 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.550 4.710 potential_pw2rs 128 12.3 0.020 0.022 4.529 4.542 transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.443 4.297 mp_alltoall_i22 716 14.1 2.104 4.079 2.104 4.079 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.951 3.987 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 3.764 3.764 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.527 3.573 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.367000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=891.000000, yerr=5.427204 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.145496E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58205. MP_Allreduce 11082 1082. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.039 190.024 190.025 qs_mol_dyn_low 1 2.0 0.003 0.007 189.649 189.665 qs_forces 11 3.9 0.004 0.005 188.939 188.945 qs_energies 11 4.9 0.004 0.006 181.831 181.844 scf_env_do_scf 11 5.9 0.001 0.001 164.909 164.917 velocity_verlet 10 3.0 0.002 0.002 125.746 125.774 scf_env_do_scf_inner_loop 117 6.6 0.008 0.017 118.394 118.396 qs_scf_new_mos 117 7.6 0.001 0.001 81.791 82.093 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.790 82.092 dbcsr_multiply_generic 2507 12.6 0.192 0.197 80.837 81.514 ot_scf_mini 117 9.6 0.003 0.004 77.240 77.528 multiply_cannon 2507 13.6 0.549 0.581 55.924 58.988 multiply_cannon_loop 2507 14.6 1.798 1.866 52.245 53.744 init_scf_loop 11 6.9 0.000 0.000 46.391 46.392 ot_mini 117 10.6 0.001 0.001 43.215 43.485 prepare_preconditioner 11 7.9 0.000 0.000 42.312 42.341 make_preconditioner 11 8.9 0.000 0.000 42.312 42.341 make_full_inverse_cholesky 11 9.9 0.011 0.024 35.853 40.975 multiply_cannon_multrec 30084 15.6 13.847 18.551 26.835 31.286 rebuild_ks_matrix 128 8.3 0.001 0.001 29.493 29.794 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 29.492 29.793 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.622 26.895 mp_waitall_1 147882 16.7 17.118 26.389 17.118 26.389 qs_ot_get_derivative 117 11.6 0.001 0.002 23.685 23.976 make_m2s 5014 13.6 0.093 0.097 20.438 21.083 make_images 5014 14.6 1.946 2.274 20.128 20.778 qs_ot_get_p 128 10.4 0.001 0.001 20.132 20.460 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.907 19.405 apply_single 128 13.6 0.001 0.001 18.907 19.404 ot_diis_step 117 11.6 0.018 0.022 19.393 19.395 cp_fm_upper_to_full 105 14.8 11.699 17.237 11.699 17.237 cp_fm_cholesky_invert 11 10.9 15.969 15.977 15.969 15.977 qs_ot_p2m_diag 83 11.4 0.343 0.390 15.866 15.915 multiply_cannon_metrocomm3 30084 15.6 0.049 0.051 6.133 14.455 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.441 14.443 sum_up_and_integrate 128 10.3 0.002 0.003 14.063 14.085 integrate_v_rspace 128 11.3 0.003 0.004 14.004 14.026 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.889 13.932 calculate_rho_elec 128 8.7 0.172 0.189 13.888 13.931 dbcsr_mm_accdrv_process 62264 16.2 8.546 9.326 12.558 13.046 dbcsr_complete_redistribute 395 12.7 1.513 1.647 9.127 12.942 make_images_data 5014 15.6 0.065 0.071 10.947 12.386 hybrid_alltoall_any 5200 16.5 0.533 2.215 9.631 11.627 multiply_cannon_sync_h2d 30084 15.6 10.587 11.611 10.587 11.611 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.747 11.566 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.289 11.299 cp_fm_diag_elpa_base 83 14.4 10.293 10.625 11.282 11.291 init_scf_run 11 5.9 0.000 0.001 10.873 10.875 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.873 10.875 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.437 10.187 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.902 10.121 mp_alltoall_i22 716 14.1 5.648 9.619 5.648 9.619 pw_transfer 1547 11.6 0.086 0.103 9.281 9.346 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.055 9.126 fft_wrap_pw1pw2_140 523 13.2 1.253 1.291 8.010 8.110 grid_integrate_task_list 128 12.3 7.525 7.844 7.525 7.844 wfi_extrapolate 11 7.9 0.001 0.001 7.660 7.660 cp_fm_cholesky_decompose 22 10.9 7.516 7.594 7.516 7.594 density_rs2pw 128 9.7 0.006 0.006 6.914 7.232 multiply_cannon_metrocomm4 25070 15.6 0.079 0.088 2.691 6.456 calculate_dm_sparse 128 9.5 0.001 0.001 6.228 6.320 mp_irecv_dv 76098 16.2 2.544 6.198 2.544 6.198 fft3d_ps 1291 14.7 2.999 3.050 6.095 6.166 grid_collocate_task_list 128 9.7 5.294 5.668 5.294 5.668 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.545 5.604 mp_alltoall_d11v 2415 14.1 4.895 5.300 4.895 5.300 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.520 4.598 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.524 4.525 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.419 4.509 potential_pw2rs 128 12.3 0.023 0.023 4.333 4.347 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.248 4.311 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.025000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1081.818182, yerr=20.497531 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.530368E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4039 57681. MP_Allreduce 11174 1163. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.095 169.453 169.458 qs_mol_dyn_low 1 2.0 0.003 0.003 168.708 168.915 qs_forces 11 3.9 0.004 0.004 168.596 168.600 qs_energies 11 4.9 0.002 0.002 161.202 161.207 scf_env_do_scf 11 5.9 0.001 0.001 143.957 143.968 velocity_verlet 10 3.0 0.002 0.002 111.458 111.461 scf_env_do_scf_inner_loop 118 6.6 0.040 0.102 108.510 108.511 dbcsr_multiply_generic 2529 12.6 0.185 0.194 71.869 72.276 qs_scf_new_mos 118 7.6 0.001 0.001 71.166 71.298 qs_scf_loop_do_ot 118 8.6 0.001 0.001 71.165 71.297 ot_scf_mini 118 9.6 0.003 0.004 66.722 66.843 multiply_cannon 2529 13.6 0.567 0.600 53.344 56.537 multiply_cannon_loop 2529 14.6 0.816 0.840 50.351 51.019 ot_mini 118 10.6 0.001 0.001 37.357 37.470 init_scf_loop 11 6.9 0.000 0.000 35.299 35.299 prepare_preconditioner 11 7.9 0.000 0.000 31.461 31.483 make_preconditioner 11 8.9 0.000 0.000 31.461 31.483 mp_waitall_1 126876 16.7 24.371 30.609 24.371 30.609 make_full_inverse_cholesky 11 9.9 0.017 0.027 29.423 29.672 rebuild_ks_matrix 129 8.3 0.001 0.001 29.374 29.443 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.373 29.442 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.808 26.865 multiply_cannon_multrec 10116 15.6 10.511 15.033 18.111 21.041 qs_ot_get_derivative 118 11.6 0.002 0.002 20.304 20.420 multiply_cannon_metrocomm3 10116 15.6 0.025 0.026 12.444 19.526 cp_fm_cholesky_invert 11 10.9 18.012 18.018 18.012 18.018 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.048 17.156 apply_single 129 13.6 0.001 0.001 17.048 17.156 ot_diis_step 118 11.6 0.020 0.022 16.981 16.981 qs_ot_get_p 129 10.4 0.001 0.001 16.603 16.690 make_m2s 5058 13.6 0.064 0.070 14.692 15.556 make_images 5058 14.6 2.188 2.626 14.384 15.245 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.278 14.311 calculate_rho_elec 129 8.7 0.257 0.268 14.277 14.310 sum_up_and_integrate 129 10.3 0.002 0.002 14.217 14.271 integrate_v_rspace 129 11.3 0.004 0.004 14.156 14.212 qs_ot_p2m_diag 84 11.4 0.502 0.508 12.918 12.932 cp_dbcsr_syevd 84 12.4 0.005 0.006 11.748 11.749 multiply_cannon_sync_h2d 10116 15.6 10.962 11.717 10.962 11.717 init_scf_run 11 5.9 0.000 0.001 10.353 10.354 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.353 10.353 pw_transfer 1559 11.6 0.086 0.094 9.951 10.001 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 9.727 9.782 hybrid_alltoall_any 5245 16.5 0.849 3.812 8.299 9.776 make_images_data 5058 15.6 0.056 0.066 8.450 9.768 cp_fm_diag_elpa 84 13.4 0.000 0.000 8.869 8.882 cp_fm_diag_elpa_base 84 14.4 8.623 8.703 8.864 8.876 fft_wrap_pw1pw2_140 527 13.2 1.692 1.722 8.637 8.693 grid_integrate_task_list 129 12.3 7.819 8.201 7.819 8.201 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 7.967 8.026 cp_fm_cholesky_decompose 22 10.9 7.833 7.940 7.833 7.940 dbcsr_mm_accdrv_process 20934 16.1 3.446 4.483 7.247 7.936 multiply_cannon_metrocomm1 10116 15.6 0.031 0.031 4.279 7.350 wfi_extrapolate 11 7.9 0.001 0.001 7.328 7.328 density_rs2pw 129 9.7 0.005 0.005 6.964 7.225 fft3d_ps 1301 14.7 3.170 3.276 6.139 6.171 calculate_dm_sparse 129 9.5 0.001 0.001 6.098 6.152 grid_collocate_task_list 129 9.7 5.613 5.816 5.613 5.816 dbcsr_complete_redistribute 397 12.7 2.095 2.151 5.083 5.483 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.328 5.330 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.120 5.136 mp_alltoall_d11v 2429 14.1 4.458 5.069 4.458 5.069 mp_allgather_i34 2529 14.6 1.157 4.582 1.157 4.582 potential_pw2rs 129 12.3 0.026 0.027 4.343 4.351 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.040 4.086 multiply_cannon_metrocomm4 7587 15.6 0.026 0.028 1.757 3.969 mp_irecv_dv 29102 15.9 1.718 3.886 1.718 3.886 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.578 3.876 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.590 3.688 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.576 3.603 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.279 3.586 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.474 3.485 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.390 3.466 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.458000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1449.818182, yerr=13.442255 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1379369834496 0.0% 0.0% 100.0% flops 32 x 32 x 32 1881195675648 0.0% 0.0% 100.0% flops 22 x 9 x 32 1915308527616 0.0% 0.0% 100.0% flops 9 x 22 x 32 1920862715904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2655609651200 0.0% 0.0% 100.0% flops 32 x 32 x 9 4261681299456 0.0% 0.0% 100.0% flops 32 x 32 x 22 5208721588224 0.0% 0.0% 100.0% flops 9 x 32 x 32 5250698182656 0.0% 0.0% 100.0% flops 22 x 32 x 32 6417520001024 0.0% 0.0% 100.0% flops 9 x 32 x 9 11192142200832 0.0% 0.0% 100.0% flops 22 x 32 x 9 14689248583680 0.0% 0.0% 100.0% flops 9 x 32 x 22 14689248583680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19195467382784 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 90.657074E+12 0.0% 0.0% 100.0% flops max/rank 11.338824E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6554411008 0.0% 0.0% 100.0% number of processed stacks 1901664 0.0% 0.0% 100.0% average stack size 0.0 0.0 3446.7 marketing flops 140.307992E+12 ------------------------------------------------------------------------------- # multiplications 2426 max memory usage/rank 3.137991E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 97040 MPI messages size (bytes): total size 1.101337E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.349309E+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 43728 33948696576 4194304 < size <= 16777216 42880 367001600000 16777216 < size 9816 700384063488 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3982 59420. MP_Allreduce 11033 1507. MP_Sync 85 MP_Alltoall 1664 36893308. MP_SendRecv 1736 218624. MP_ISendRecv 1736 218624. MP_Wait 9506 MP_ISend 6216 1080958. MP_IRecv 6216 1080958. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.062 286.098 286.105 qs_mol_dyn_low 1 2.0 0.005 0.019 285.475 285.495 qs_forces 11 3.9 0.005 0.005 285.385 285.389 qs_energies 11 4.9 0.002 0.002 276.498 276.508 scf_env_do_scf 11 5.9 0.001 0.001 254.044 254.052 velocity_verlet 10 3.0 0.002 0.003 206.103 206.110 scf_env_do_scf_inner_loop 113 6.6 0.004 0.008 129.209 129.211 init_scf_loop 11 6.9 0.000 0.000 124.559 124.562 prepare_preconditioner 11 7.9 0.000 0.000 119.684 119.702 make_preconditioner 11 8.9 0.000 0.000 119.684 119.702 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.536 116.849 qs_scf_new_mos 113 7.6 0.001 0.001 86.221 86.276 qs_scf_loop_do_ot 113 8.6 0.001 0.001 86.220 86.276 ot_scf_mini 113 9.6 0.004 0.004 81.507 81.536 dbcsr_multiply_generic 2426 12.5 0.213 0.223 79.147 79.616 cp_fm_upper_to_full 103 14.7 53.448 76.571 53.448 76.571 multiply_cannon 2426 13.5 0.662 0.693 57.313 58.286 multiply_cannon_loop 2426 14.5 1.021 1.034 53.436 54.717 dbcsr_complete_redistribute 391 12.7 3.969 4.003 30.019 43.059 ot_mini 113 10.6 0.001 0.001 42.602 42.630 copy_fm_to_dbcsr 207 11.6 0.001 0.002 26.562 39.589 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.105 36.925 mp_alltoall_i22 704 14.0 21.863 35.017 21.863 35.017 rebuild_ks_matrix 124 8.3 0.001 0.001 33.582 33.605 qs_ks_build_kohn_sham_matrix 124 9.3 0.017 0.017 33.582 33.605 cp_fm_cholesky_invert 11 10.9 33.074 33.080 33.074 33.080 qs_ks_update_qs_env 124 7.6 0.001 0.001 31.063 31.096 mp_waitall_1 100330 16.8 26.786 30.832 26.786 30.832 qs_ot_get_p 124 10.4 0.001 0.001 24.386 24.453 qs_ot_get_derivative 113 11.6 0.002 0.002 23.723 23.750 qs_ot_p2m_diag 81 11.4 0.858 0.863 20.549 20.578 multiply_cannon_metrocomm3 9704 15.5 0.024 0.025 18.421 19.715 ot_diis_step 113 11.6 0.021 0.021 18.853 18.853 make_m2s 4852 13.5 0.072 0.076 17.468 18.836 cp_dbcsr_syevd 81 12.4 0.006 0.006 18.802 18.804 apply_preconditioner_dbcsr 124 12.6 0.000 0.000 18.300 18.399 apply_single 124 13.6 0.001 0.001 18.300 18.399 make_images 4852 14.5 2.980 3.144 17.002 18.373 multiply_cannon_multrec 9704 15.5 10.031 11.798 17.633 17.710 qs_rho_update_rho_low 124 7.7 0.001 0.001 16.674 16.698 calculate_rho_elec 124 8.7 0.463 0.464 16.673 16.698 sum_up_and_integrate 124 10.3 0.002 0.002 15.863 15.951 integrate_v_rspace 124 11.3 0.005 0.005 15.801 15.890 cp_fm_diag_elpa 81 13.4 0.000 0.000 15.739 15.739 cp_fm_diag_elpa_base 81 14.4 11.384 12.983 15.735 15.735 multiply_cannon_sync_h2d 9704 15.5 13.856 13.882 13.856 13.882 pw_transfer 1499 11.6 0.092 0.093 12.741 12.770 fft_wrap_pw1pw2 1251 12.7 0.011 0.011 12.509 12.536 init_scf_run 11 5.9 0.000 0.001 12.118 12.119 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.117 12.119 hybrid_alltoall_any 5036 16.4 1.272 2.952 9.856 11.841 make_images_data 4852 15.5 0.062 0.067 9.632 11.646 fft_wrap_pw1pw2_140 507 13.2 3.126 3.185 11.148 11.184 qs_ot_get_derivative_diag 75 12.3 0.002 0.002 9.387 9.409 dbcsr_mm_accdrv_process 20102 16.0 4.168 5.924 7.359 9.167 wfi_extrapolate 11 7.9 0.001 0.001 8.962 8.962 cp_fm_cholesky_decompose 22 10.9 8.818 8.835 8.818 8.835 grid_integrate_task_list 124 12.3 8.316 8.509 8.316 8.509 qs_energies_init_hamiltonians 11 5.9 0.002 0.006 8.195 8.197 density_rs2pw 124 9.7 0.005 0.005 8.013 8.054 fft3d_ps 1251 14.7 3.865 3.883 7.129 7.190 mp_alltoall_d11v 2371 14.1 6.591 6.711 6.591 6.711 calculate_dm_sparse 124 9.5 0.001 0.001 6.579 6.656 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.381 6.444 grid_collocate_task_list 124 9.7 6.220 6.300 6.220 6.300 copy_dbcsr_to_fm 184 11.7 0.004 0.004 6.099 6.194 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.105000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2801.909091, yerr=160.842359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 1.260634E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.033 85.444 85.447 qs_energies 1 2.0 0.000 0.001 84.914 84.940 ls_scf 1 3.0 0.001 0.009 83.884 83.909 dbcsr_multiply_generic 111 6.7 0.015 0.015 72.651 72.800 multiply_cannon 111 7.7 0.017 0.020 55.933 57.082 multiply_cannon_loop 111 8.7 0.230 0.244 52.489 53.983 ls_scf_main 1 4.0 0.003 0.041 52.288 52.295 density_matrix_trs4 2 5.0 0.002 0.016 46.721 46.825 ls_scf_init_scf 1 4.0 0.000 0.003 28.532 28.572 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.092 27.146 mp_waitall_1 11031 10.9 22.573 26.715 22.573 26.715 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.991 25.008 multiply_cannon_multrec 2664 9.7 8.158 8.891 15.561 17.329 multiply_cannon_sync_h2d 2664 9.7 13.423 15.425 13.423 15.425 make_m2s 222 7.7 0.009 0.012 13.050 13.651 make_images 222 8.7 0.099 0.109 13.028 13.631 multiply_cannon_metrocomm1 2664 9.7 0.011 0.012 9.781 12.321 make_images_data 222 9.7 0.005 0.006 7.634 8.111 dbcsr_mm_accdrv_process 4760 10.4 0.592 0.716 7.020 8.004 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.500 7.755 hybrid_alltoall_any 227 10.6 0.218 1.848 6.501 7.741 dbcsr_mm_accdrv_process_sort 4760 11.4 6.227 7.110 6.227 7.110 calculate_norms 4752 9.8 5.524 6.144 5.524 6.144 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.055 5.155 mp_sum_l 887 5.1 3.130 4.534 3.130 4.534 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.042 3.807 mp_irecv_dv 6231 10.9 2.026 3.782 2.026 3.782 make_images_sizes 222 9.7 0.000 0.000 0.699 3.370 mp_alltoall_i44 222 10.7 0.699 3.369 0.699 3.369 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.327 3.328 arnoldi_extremal 4 6.8 0.000 0.000 3.166 3.191 arnoldi_normal_ev 4 7.8 0.001 0.003 3.166 3.191 ls_scf_post 1 4.0 0.004 0.028 3.063 3.081 build_subspace 16 8.4 0.009 0.012 3.074 3.075 ls_scf_store_result 1 5.0 0.000 0.000 2.873 2.925 dbcsr_special_finalize 555 9.7 0.005 0.006 2.355 2.784 dbcsr_merge_single_wm 555 10.7 0.461 0.612 2.347 2.775 make_images_pack 222 9.7 2.214 2.633 2.216 2.635 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.309 2.552 dbcsr_sort_data 658 11.4 2.143 2.515 2.143 2.515 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.463 2.070 2.465 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.282 2.363 buffer_matrices_ensure_size 222 8.7 1.749 2.141 1.749 2.141 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.009 2.052 rebuild_ks_matrix 3 7.3 0.000 0.000 2.000 2.042 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.055 2.000 2.042 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.447000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 2.140021E+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 0.024 0.043 89.256 89.257 qs_energies 1 2.0 0.000 0.000 88.783 88.788 ls_scf 1 3.0 0.000 0.000 87.445 87.449 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.618 73.934 multiply_cannon 111 7.7 0.028 0.041 52.574 56.638 ls_scf_main 1 4.0 0.000 0.000 54.094 54.094 multiply_cannon_loop 111 8.7 0.136 0.145 49.743 52.459 density_matrix_trs4 2 5.0 0.002 0.003 48.479 48.672 ls_scf_init_scf 1 4.0 0.000 0.000 29.689 29.690 mp_waitall_1 9105 10.9 20.272 28.723 20.272 28.723 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.497 28.594 multiply_cannon_multrec 1332 9.7 13.451 17.208 22.743 27.629 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.100 26.110 multiply_cannon_metrocomm3 1332 9.7 0.007 0.009 11.179 19.735 make_m2s 222 7.7 0.007 0.008 14.881 15.465 make_images 222 8.7 1.375 1.700 14.851 15.435 dbcsr_mm_accdrv_process 4041 10.4 0.336 0.542 8.888 10.521 dbcsr_mm_accdrv_process_sort 4041 11.4 8.405 9.979 8.405 9.979 make_images_data 222 9.7 0.004 0.005 8.598 9.564 hybrid_alltoall_any 227 10.6 0.543 2.545 8.001 9.312 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.176 7.751 mp_irecv_dv 3311 11.0 3.156 7.695 3.156 7.695 mp_sum_l 887 5.1 4.680 7.397 4.680 7.397 calculate_norms 2376 9.8 6.067 6.766 6.067 6.766 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.552 5.990 multiply_cannon_sync_h2d 1332 9.7 4.940 5.968 4.940 5.968 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.846 5.054 arnoldi_extremal 4 6.8 0.000 0.000 4.610 4.619 arnoldi_normal_ev 4 7.8 0.006 0.017 4.610 4.619 build_subspace 16 8.4 0.014 0.021 4.354 4.358 ls_scf_post 1 4.0 0.000 0.000 3.663 3.668 ls_scf_store_result 1 5.0 0.000 0.000 3.380 3.488 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.124 3.355 dbcsr_matrix_vector_mult_local 304 10.0 2.746 3.227 2.748 3.229 mp_allgather_i34 111 8.7 0.818 3.006 0.818 3.006 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.146 2.951 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.596 2.687 dbcsr_data_new 4174 10.1 2.113 2.396 2.113 2.396 make_images_pack 222 9.7 1.822 2.133 1.825 2.135 dbcsr_sort_data 436 11.2 1.842 2.058 1.842 2.058 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.853 1.856 rebuild_ks_matrix 3 7.3 0.000 0.000 1.841 1.843 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.841 1.843 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.257000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1775.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 2.927510E+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 0.026 0.047 92.124 92.125 qs_energies 1 2.0 0.000 0.000 91.488 91.501 ls_scf 1 3.0 0.000 0.001 90.061 90.075 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.733 75.063 ls_scf_main 1 4.0 0.000 0.001 56.111 56.116 multiply_cannon 111 7.7 0.030 0.061 51.439 55.735 multiply_cannon_loop 111 8.7 0.117 0.130 48.686 52.750 density_matrix_trs4 2 5.0 0.002 0.003 50.152 50.323 mp_waitall_1 7281 11.0 22.889 32.748 22.889 32.748 ls_scf_init_scf 1 4.0 0.000 0.001 30.239 30.242 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.048 29.129 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.729 26.739 multiply_cannon_multrec 888 9.7 12.803 15.439 21.379 24.598 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 10.398 21.989 make_m2s 222 7.7 0.006 0.008 16.463 17.186 make_images 222 8.7 1.586 1.855 16.426 17.148 make_images_data 222 9.7 0.004 0.005 9.576 10.654 hybrid_alltoall_any 227 10.6 0.643 2.971 9.026 10.315 dbcsr_mm_accdrv_process 3754 10.4 0.306 0.500 8.106 9.385 dbcsr_mm_accdrv_process_sort 3754 11.4 7.670 8.886 7.670 8.886 mp_sum_l 887 5.1 5.130 8.371 5.130 8.371 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.478 7.086 mp_irecv_dv 2335 11.1 2.462 7.022 2.462 7.022 multiply_cannon_sync_h2d 888 9.7 6.055 6.957 6.055 6.957 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.561 6.762 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.981 6.561 arnoldi_extremal 4 6.8 0.000 0.000 5.083 5.097 arnoldi_normal_ev 4 7.8 0.004 0.013 5.083 5.097 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.770 4.995 build_subspace 16 8.4 0.014 0.020 4.779 4.786 calculate_norms 1584 9.8 4.353 4.740 4.353 4.740 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.439 3.776 ls_scf_post 1 4.0 0.000 0.002 3.711 3.725 mp_allgather_i34 111 8.7 0.866 3.725 0.866 3.725 dbcsr_matrix_vector_mult_local 304 10.0 3.026 3.600 3.029 3.602 ls_scf_store_result 1 5.0 0.000 0.000 3.417 3.501 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.868 2.979 dbcsr_data_new 4116 9.9 2.104 2.444 2.104 2.444 make_images_sizes 222 9.7 0.000 0.000 1.039 2.151 mp_alltoall_i44 222 10.7 1.039 2.151 1.039 2.151 dbcsr_sort_data 325 11.1 1.889 2.138 1.889 2.138 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.889 1.891 make_images_pack 222 9.7 1.626 1.884 1.629 1.887 dbcsr_finalize 304 7.8 0.026 0.032 1.621 1.886 rebuild_ks_matrix 3 7.3 0.000 0.000 1.871 1.873 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.871 1.873 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.125000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 3.330863E+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 0.030 0.049 97.050 97.051 qs_energies 1 2.0 0.000 0.000 96.347 96.356 ls_scf 1 3.0 0.000 0.000 94.681 94.691 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.493 78.710 ls_scf_main 1 4.0 0.000 0.000 58.924 58.925 multiply_cannon 111 7.7 0.064 0.109 51.626 56.593 density_matrix_trs4 2 5.0 0.002 0.003 52.735 52.911 multiply_cannon_loop 111 8.7 0.152 0.169 46.518 49.934 ls_scf_init_scf 1 4.0 0.000 0.000 32.554 32.557 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.348 31.425 mp_waitall_1 6369 11.0 22.406 29.343 22.406 29.343 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.895 28.908 multiply_cannon_multrec 1332 9.7 14.239 17.797 22.156 25.564 make_m2s 222 7.7 0.008 0.009 21.004 22.440 make_images 222 8.7 3.147 3.614 20.953 22.392 multiply_cannon_metrocomm3 1332 9.7 0.004 0.004 9.026 17.502 make_images_data 222 9.7 0.004 0.005 11.676 13.285 hybrid_alltoall_any 227 10.6 0.796 3.739 11.018 12.952 dbcsr_mm_accdrv_process 3641 10.4 0.304 0.481 7.552 9.054 dbcsr_mm_accdrv_process_sort 3641 11.4 7.110 8.561 7.110 8.561 mp_sum_l 887 5.1 4.261 7.706 4.261 7.706 multiply_cannon_sync_h2d 1332 9.7 5.434 6.161 5.434 6.161 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.303 6.005 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.086 5.945 mp_irecv_dv 3229 10.9 2.062 5.860 2.062 5.860 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 2.534 5.270 arnoldi_extremal 4 6.8 0.000 0.000 5.185 5.203 arnoldi_normal_ev 4 7.8 0.001 0.005 5.185 5.203 build_subspace 16 8.4 0.014 0.021 4.850 4.858 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.580 4.770 mp_allgather_i34 111 8.7 2.206 4.639 2.206 4.639 calculate_norms 2376 9.8 4.183 4.533 4.183 4.533 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.593 3.876 dbcsr_matrix_vector_mult_local 304 10.0 3.205 3.691 3.207 3.693 dbcsr_sort_data 658 11.4 3.103 3.428 3.103 3.428 dbcsr_special_finalize 555 9.7 0.006 0.007 2.846 3.266 dbcsr_merge_single_wm 555 10.7 0.541 0.664 2.838 3.258 ls_scf_post 1 4.0 0.000 0.000 3.202 3.212 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.039 3.100 ls_scf_store_result 1 5.0 0.000 0.000 2.946 3.006 dbcsr_data_release 10477 10.7 1.584 2.416 1.584 2.416 dbcsr_finalize 304 7.8 0.049 0.061 1.814 1.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.051000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2720.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 4.735328E+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 0.043 0.054 91.531 91.532 qs_energies 1 2.0 0.000 0.000 90.700 90.706 ls_scf 1 3.0 0.000 0.000 88.713 88.720 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.321 70.491 ls_scf_main 1 4.0 0.000 0.000 56.171 56.172 multiply_cannon 111 7.7 0.086 0.141 52.064 55.410 multiply_cannon_loop 111 8.7 0.090 0.104 49.528 50.873 density_matrix_trs4 2 5.0 0.002 0.003 49.191 49.281 ls_scf_init_scf 1 4.0 0.000 0.000 29.156 29.157 mp_waitall_1 5436 11.0 23.989 28.176 23.989 28.176 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.909 27.938 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.824 25.842 multiply_cannon_multrec 444 9.7 13.693 16.418 20.767 23.133 multiply_cannon_metrocomm1 444 9.7 0.002 0.003 10.765 14.968 make_m2s 222 7.7 0.005 0.005 13.575 14.481 make_images 222 8.7 2.047 2.489 13.507 14.411 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.764 14.175 hybrid_alltoall_any 227 10.6 0.804 3.853 8.076 9.709 make_images_data 222 9.7 0.003 0.004 8.281 9.554 multiply_cannon_sync_h2d 444 9.7 6.751 8.337 6.751 8.337 dbcsr_mm_accdrv_process 3003 10.4 0.353 0.412 6.764 7.865 dbcsr_mm_accdrv_process_sort 3003 11.4 6.400 7.470 6.400 7.470 arnoldi_extremal 4 6.8 0.000 0.000 5.813 5.831 arnoldi_normal_ev 4 7.8 0.002 0.005 5.813 5.831 build_subspace 16 8.4 0.015 0.020 5.420 5.437 mp_sum_l 887 5.1 2.676 5.079 2.676 5.079 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.418 4.624 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.181 4.392 dbcsr_matrix_vector_mult_local 304 10.0 3.714 4.186 3.716 4.188 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.897 4.021 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.529 3.907 mp_irecv_dv 1241 11.2 1.516 3.873 1.516 3.873 calculate_norms 792 9.8 3.614 3.750 3.614 3.750 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.535 3.583 mp_allgather_i34 111 8.7 1.098 3.547 1.098 3.547 ls_scf_post 1 4.0 0.000 0.000 3.387 3.393 make_images_sizes 222 9.7 0.000 0.000 0.886 3.318 mp_alltoall_i44 222 10.7 0.886 3.318 0.886 3.318 ls_scf_store_result 1 5.0 0.000 0.000 3.178 3.216 dbcsr_finalize 304 7.8 0.062 0.077 2.197 2.278 dbcsr_data_new 4608 9.7 1.793 2.174 1.793 2.174 dbcsr_merge_all 275 8.9 0.480 0.537 2.055 2.117 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.034 2.035 rebuild_ks_matrix 3 7.3 0.000 0.000 2.001 2.002 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.001 2.002 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.970 1.970 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.532000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3791.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 8.855331E+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 0.080 0.110 107.833 107.834 qs_energies 1 2.0 0.000 0.000 106.469 106.475 ls_scf 1 3.0 0.000 0.000 103.422 103.427 dbcsr_multiply_generic 111 6.7 0.024 0.027 76.938 77.078 ls_scf_main 1 4.0 0.000 0.000 63.963 63.964 density_matrix_trs4 2 5.0 0.002 0.003 54.882 54.942 multiply_cannon 111 7.7 0.150 0.255 50.590 52.692 multiply_cannon_loop 111 8.7 0.100 0.103 47.587 48.048 ls_scf_init_scf 1 4.0 0.000 0.000 35.669 35.670 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.109 34.128 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.387 31.394 mp_waitall_1 4527 11.1 22.267 25.806 22.267 25.806 make_m2s 222 7.7 0.005 0.006 22.760 23.852 make_images 222 8.7 3.577 3.861 22.651 23.740 multiply_cannon_multrec 444 9.7 17.877 18.600 22.526 23.267 hybrid_alltoall_any 227 10.6 1.657 3.631 12.783 15.747 make_images_data 222 9.7 0.004 0.004 13.102 15.235 multiply_cannon_metrocomm3 444 9.7 0.002 0.002 10.568 12.866 multiply_cannon_sync_h2d 444 9.7 8.788 8.824 8.788 8.824 arnoldi_extremal 4 6.8 0.000 0.000 7.438 7.446 arnoldi_normal_ev 4 7.8 0.003 0.009 7.438 7.446 build_subspace 16 8.4 0.026 0.036 6.880 6.890 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.521 5.669 dbcsr_matrix_vector_mult_local 304 10.0 5.075 5.400 5.078 5.402 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.195 5.291 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.896 5.136 dbcsr_mm_accdrv_process 1814 10.4 0.269 0.358 4.458 4.575 dbcsr_mm_accdrv_process_sort 1814 11.4 4.120 4.242 4.120 4.242 ls_scf_post 1 4.0 0.000 0.000 3.789 3.795 make_images_sizes 222 9.7 0.000 0.000 1.500 3.788 mp_alltoall_i44 222 10.7 1.500 3.788 1.500 3.788 mp_allgather_i34 111 8.7 1.100 3.597 1.100 3.597 ls_scf_store_result 1 5.0 0.000 0.000 3.505 3.544 calculate_norms 792 9.8 3.232 3.268 3.232 3.268 dbcsr_finalize 304 7.8 0.082 0.089 3.080 3.164 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 3.017 3.017 dbcsr_merge_all 275 8.9 0.883 0.916 2.865 2.942 dbcsr_complete_redistribute 5 7.6 1.439 1.477 2.749 2.870 compute_matrix_preconditioner 1 6.0 0.002 0.002 2.688 2.696 matrix_ls_to_qs 2 6.0 0.000 0.000 2.427 2.544 dbcsr_sort_data 325 11.1 2.442 2.500 2.442 2.500 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.458 2.460 rebuild_ks_matrix 3 7.3 0.000 0.000 2.391 2.393 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.391 2.393 dbcsr_new_transposed 4 7.5 0.241 0.253 2.324 2.338 dbcsr_data_new 6591 9.6 1.841 2.332 1.841 2.332 dbcsr_frobenius_norm 74 6.6 2.057 2.126 2.188 2.228 acc_transpose_blocks 444 9.7 0.003 0.003 1.971 2.225 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.203 dbcsr_add_anytype 103 7.2 0.859 0.890 2.125 2.203 dbcsr_data_release 12724 10.6 1.979 2.182 1.979 2.182 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.834000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6990.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6_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 589.877248E+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 1051935821. 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 0.070 0.140 225.757 225.765 qs_mol_dyn_low 1 2.0 0.004 0.022 224.473 224.516 qs_forces 5 3.8 0.004 0.005 224.382 224.384 qs_energies 5 4.8 0.003 0.032 221.364 221.387 scf_env_do_scf 5 5.8 0.002 0.069 206.081 206.086 scf_env_do_scf_inner_loop 105 6.6 0.003 0.015 179.517 179.530 qs_scf_new_mos 105 7.6 0.000 0.001 140.381 140.547 qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.380 140.546 dbcsr_multiply_generic 1445 12.2 0.127 0.135 132.737 133.195 ot_scf_mini 105 9.6 0.003 0.004 130.560 130.761 multiply_cannon 1445 13.2 0.275 0.290 114.121 115.793 multiply_cannon_loop 1445 14.2 2.843 3.004 112.435 114.009 velocity_verlet 4 3.0 0.001 0.007 105.157 105.158 ot_mini 105 10.6 0.001 0.002 59.731 59.853 multiply_cannon_multrec 69360 15.2 29.694 34.781 39.827 44.818 mp_waitall_1 488190 16.1 34.893 41.798 34.893 41.798 qs_ot_get_p 112 10.4 0.001 0.001 40.867 41.243 qs_ot_get_derivative 55 11.6 0.001 0.001 37.910 38.040 multiply_cannon_sync_h2d 69360 15.2 29.144 33.050 29.144 33.050 multiply_cannon_metrocomm3 69360 15.2 0.203 0.213 25.853 32.219 qs_ot_p2m_diag 40 11.0 0.020 0.031 29.657 29.768 rebuild_ks_matrix 110 8.4 0.000 0.000 28.874 29.049 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.029 28.874 29.049 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.495 26.647 init_scf_loop 7 6.6 0.001 0.021 26.529 26.534 cp_dbcsr_syevd 40 12.0 0.002 0.003 26.315 26.316 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.126 23.412 apply_single 62 13.6 0.000 0.000 23.126 23.411 prepare_preconditioner 7 7.6 0.000 0.000 21.339 21.373 make_preconditioner 7 8.6 0.001 0.021 21.339 21.373 cp_fm_syevd 40 13.0 0.000 0.002 21.088 21.233 ot_new_cg_direction 55 11.6 0.001 0.001 21.120 21.120 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.276 16.646 calculate_rho_elec 110 8.6 0.030 0.032 16.276 16.645 cp_fm_redistribute_end 40 14.0 8.209 16.378 8.214 16.379 cp_fm_syevd_base 40 14.0 8.158 16.328 8.158 16.328 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.768 14.955 make_full_inverse_cholesky 7 9.6 0.001 0.017 14.176 14.245 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.380 13.465 mp_sum_l 4764 12.2 11.981 12.862 11.981 12.862 init_scf_run 5 5.8 0.000 0.001 12.623 12.624 scf_env_initial_rho_setup 5 6.8 0.001 0.003 12.623 12.624 pw_transfer 1645 12.4 0.079 0.100 11.572 11.823 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.433 11.690 calculate_dm_sparse 110 9.5 0.000 0.001 11.509 11.668 dbcsr_mm_accdrv_process 154766 15.8 6.284 6.523 10.000 11.176 density_rs2pw 110 9.6 0.005 0.024 10.606 11.008 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.521 10.593 qs_vxc_create 110 10.4 0.005 0.037 10.424 10.474 fft_wrap_pw1pw2_240 915 15.0 0.832 0.926 10.070 10.297 cp_fm_cholesky_invert 7 10.6 9.925 9.932 9.925 9.932 check_diag 80 13.5 8.691 8.940 9.519 9.669 fft3d_pb 915 16.0 2.393 2.699 8.263 8.516 sum_up_and_integrate 60 10.3 0.001 0.003 8.392 8.412 integrate_v_rspace 60 11.3 0.002 0.008 8.375 8.396 transfer_rs2pw 445 10.6 0.007 0.008 7.381 7.773 calculate_first_density_matrix 1 7.0 0.000 0.003 7.727 7.744 xc_rho_set_and_dset_create 110 12.4 0.079 0.190 7.278 7.548 acc_transpose_blocks 69360 15.2 0.363 0.380 6.953 7.455 multiply_cannon_metrocomm1 69360 15.2 0.099 0.106 4.709 7.331 xc_vxc_pw_create 60 11.3 0.039 0.086 6.983 7.030 make_full_single_inverse 7 9.6 0.002 0.052 6.902 6.937 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 6.871 6.888 make_m2s 2890 13.2 0.079 0.089 6.216 6.835 make_images 2890 14.2 0.239 0.260 6.109 6.730 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.424 6.488 xc_pw_derive 510 13.4 0.005 0.007 6.150 6.244 mp_alltoall_z22v 2340 17.7 5.282 5.541 5.282 5.541 mp_waitany 7680 13.5 4.616 5.191 4.616 5.191 potential_pw2rs 60 12.3 0.003 0.028 4.627 4.650 acc_transpose_blocks_kernels 69360 16.2 0.857 0.907 4.171 4.584 multiply_cannon_metrocomm4 67915 15.2 0.184 0.199 2.002 4.567 wfi_extrapolate 5 7.8 0.000 0.001 4.539 4.539 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=225.765000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.600000, yerr=1.959592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: bf6c9a47c984b7c8bb1cd90d6dbd08098a8232e6 Summary: empty Status: OK