=== This is the CP2K Performance-Test === Updating e72bf4cc9..113f45f1e Fast-forward src/mp2_types.F | 422 ++++++++++++++++++++++++------------------ src/qcschema.F | 78 ++++---- src/qs_active_space_methods.F | 5 +- 3 files changed, 280 insertions(+), 225 deletions(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 113f45f1e20ca7051e33753af9624929131b7698 ################# 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 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.8.2, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 28.08.2023 # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/01 job id: 48852629 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/02 job id: 48852630 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/03 job id: 48852631 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/04 job id: 48852632 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/05 job id: 48852633 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/06 job id: 48852634 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/07 job id: 48852635 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/08 job id: 48852636 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/09 job id: 48852637 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/10 job id: 48852638 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/11 job id: 48852639 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/12 job id: 48852640 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/13 job id: 48852641 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/14 job id: 48852643 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/15 job id: 48852644 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/16 job id: 48852645 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/17 job id: 48852646 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/18 job id: 48852647 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/19 job id: 48852648 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/20 job id: 48852649 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/21 job id: 48852650 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/22 job id: 48852651 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/23 job id: 48852652 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/24 job id: 48852653 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/25 job id: 48852654 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/26 job id: 48852655 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/27 job id: 48852656 --- 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.040 151.007 151.008 farming_run 1 2.0 147.272 147.495 150.955 150.970 create_force_env 2 3.0 3.085 3.085 3.085 3.085 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.487569E+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 0.136 0.142 117.054 117.054 qs_energies 1 2.0 0.000 0.000 115.725 115.727 mp2_main 1 3.0 0.000 0.000 113.017 113.019 mp2_gpw_main 1 4.0 0.041 0.048 111.863 111.865 mp2_ri_gpw_compute_in 1 5.0 0.180 0.196 92.320 92.615 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.600 54.896 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 40.992 46.027 get_2c_integrals 1 6.0 0.008 0.009 36.852 37.540 integrate_v_rspace 273 8.0 0.441 0.455 24.622 29.493 pw_transfer 6555 10.6 0.378 0.389 26.749 27.173 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.384 25.898 grid_integrate_task_list 273 9.0 20.525 25.864 20.525 25.864 fft_wrap_pw1pw2_100 2178 12.4 1.090 1.251 22.926 23.427 rpa_ri_compute_en 1 5.0 0.020 0.022 19.402 19.566 compute_2c_integrals 1 7.0 0.003 0.004 19.031 19.031 compute_2c_integrals_loop_lm 1 8.0 0.008 0.008 18.559 18.642 mp2_eri_2c_integrate_gpw 1 9.0 2.396 2.434 18.551 18.634 cp_fm_cholesky_decompose 12 8.2 17.857 18.506 17.857 18.506 cholesky_decomp 1 7.0 0.000 0.000 16.670 17.352 fft3d_s 5443 13.4 16.093 16.453 16.115 16.475 ao_to_mo_and_store_B_mult_1 272 7.0 10.769 15.310 10.769 15.310 calculate_wavefunction 272 8.0 5.384 5.529 12.284 12.965 rpa_num_int 1 6.0 0.000 0.004 10.738 10.738 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.690 10.735 calc_mat_Q 8 8.0 0.000 0.000 9.474 9.570 contract_S_to_Q 8 9.0 0.000 0.000 8.895 8.989 calc_potential_gpw 544 9.5 0.005 0.005 8.224 8.677 parallel_gemm_fm 14 9.1 0.000 0.000 8.488 8.590 parallel_gemm_fm_cosma 14 10.1 8.488 8.590 8.488 8.590 create_integ_mat 1 6.0 0.022 0.027 8.276 8.276 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.042 8.256 potential_pw2rs 545 10.0 0.107 0.109 7.464 8.078 collocate_single_gaussian 272 10.0 0.039 0.042 7.304 7.485 array2fm 1 7.0 0.000 0.000 6.831 7.334 pw_scatter_s 2720 13.7 4.342 4.537 4.342 4.537 pw_gather_s 2722 13.2 3.439 3.805 3.439 3.805 array2fm_buffer_send 1 8.0 2.983 3.194 2.983 3.194 scf_env_do_scf 1 3.0 0.000 0.000 2.381 2.381 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.864647, 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/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.039 490.289 490.290 farming_run 1 2.0 482.351 482.467 490.218 490.220 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.241141E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.091 258.521 258.521 qs_energies 1 2.0 0.000 0.000 255.777 255.793 mp2_main 1 3.0 0.000 0.000 138.179 138.195 mp2_gpw_main 1 4.0 0.038 0.065 136.800 136.822 scf_env_do_scf 1 3.0 0.000 0.000 116.973 116.973 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.854 114.862 rebuild_ks_matrix 4 6.0 0.000 0.000 114.852 114.860 qs_ks_build_kohn_sham_matrix 4 7.0 0.060 0.068 114.852 114.860 hfx_ks_matrix 4 8.0 0.001 0.001 114.391 114.396 integrate_four_center 4 9.0 0.158 0.719 114.390 114.395 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 89.850 110.871 integrate_four_center_main 4 10.0 0.131 0.633 102.039 105.898 integrate_four_center_bin 266 11.0 101.908 105.866 101.908 105.866 init_scf_loop 1 4.0 0.000 0.000 98.105 98.105 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 69.472 90.494 mp2_ri_gpw_compute_en 1 5.0 0.057 0.074 46.797 76.724 ao_to_mo_and_store_B_mult_1 91 7.0 33.074 62.926 33.074 62.926 mp_min_d 2 7.0 21.012 50.939 21.012 50.939 mp2_ri_get_integ_group_size 1 6.0 0.000 0.000 21.008 50.934 mp2_eri_3c_integrate_gpw 91 7.0 0.130 0.155 34.807 46.310 integrate_v_rspace 95 8.0 0.384 0.571 22.329 32.728 pw_transfer 2240 10.6 0.140 0.159 28.526 29.958 fft_wrap_pw1pw2 1868 11.4 0.017 0.019 27.587 29.017 grid_integrate_task_list 95 9.0 17.960 28.231 17.960 28.231 fft_wrap_pw1pw2_100 730 12.4 1.210 1.410 25.303 26.586 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.848 1.912 25.151 25.161 get_2c_integrals 1 6.0 0.000 0.000 20.200 20.312 compute_2c_integrals 1 7.0 0.002 0.003 19.169 19.175 fft3d_s 1823 13.4 17.949 18.974 17.963 18.988 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.590 18.960 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.835 18.589 18.958 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.864 18.864 calculate_wavefunction 91 8.0 1.919 2.053 8.995 9.843 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.597 8.712 9.093 potential_pw2rs 186 10.0 0.033 0.034 8.225 8.975 mp2_ri_gpw_compute_en_comm 22 7.0 0.515 0.530 8.202 8.649 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.135 8.601 local_gemm 172 8.0 8.157 8.529 8.157 8.529 mp_sync 37 10.5 4.038 8.276 4.038 8.276 calc_potential_gpw 182 9.5 0.002 0.002 7.559 8.055 collocate_single_gaussian 91 10.0 0.017 0.022 7.736 8.024 integrate_four_center_load 4 10.0 0.000 0.000 6.763 6.766 hfx_load_balance 1 11.0 0.000 0.000 6.763 6.766 mp_sendrecv_dm3 2068 8.0 6.186 6.636 6.186 6.636 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.415 6.345 6.415 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=136.795474, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1500.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 452.714496E+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 0.096 0.107 83.022 83.024 qs_mol_dyn_low 1 2.0 0.003 0.004 81.192 81.956 qs_forces 11 3.9 0.002 0.003 77.002 77.004 qs_energies 11 4.9 0.002 0.003 75.246 75.264 scf_env_do_scf 11 5.9 0.000 0.001 60.732 60.732 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 57.515 57.516 dbcsr_multiply_generic 2286 12.5 0.094 0.098 49.484 50.012 qs_scf_new_mos 108 7.5 0.000 0.000 43.523 43.836 qs_scf_loop_do_ot 108 8.5 0.000 0.001 43.522 43.836 ot_scf_mini 108 9.5 0.002 0.002 41.593 41.792 multiply_cannon 2286 13.5 0.191 0.200 38.710 41.422 multiply_cannon_loop 2286 14.5 1.842 1.959 37.375 39.992 velocity_verlet 10 3.0 0.003 0.005 36.362 36.399 ot_mini 108 10.5 0.001 0.001 26.421 26.649 mp_waitall_1 245248 16.5 15.351 25.634 15.351 25.634 qs_ot_get_derivative 108 11.5 0.001 0.002 23.199 23.361 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 10.304 22.914 multiply_cannon_multrec 54864 15.5 3.536 5.444 11.857 17.421 init_scf_run 11 5.9 0.000 0.001 13.073 13.074 scf_env_initial_rho_setup 11 6.9 0.000 0.000 13.073 13.074 dbcsr_mm_accdrv_process 76910 16.1 1.846 2.892 8.235 12.071 calculate_first_density_matrix 1 7.0 0.000 0.001 10.246 10.272 qs_ot_get_p 119 10.4 0.001 0.002 9.990 10.259 rebuild_ks_matrix 119 8.3 0.000 0.000 9.585 9.730 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.013 9.585 9.730 jit_kernel_multiply 13 15.8 6.325 9.610 6.325 9.610 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 8.142 9.501 mp_sum_l 7287 12.8 6.929 8.807 6.929 8.807 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.454 8.582 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.523 7.526 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.990 7.037 acc_transpose_blocks 54864 15.5 0.231 0.259 4.312 6.430 qs_ot_p2m_diag 50 11.0 0.004 0.007 6.340 6.408 qs_rho_update_rho_low 119 7.7 0.000 0.001 5.997 6.260 calculate_rho_elec 119 8.7 0.011 0.017 5.996 6.260 multiply_cannon_sync_h2d 54864 15.5 4.892 6.241 4.892 6.241 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.070 6.176 calculate_dm_sparse 119 9.5 0.000 0.000 5.929 6.127 sum_up_and_integrate 119 10.3 0.001 0.001 5.785 5.791 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 3.245 5.782 integrate_v_rspace 119 11.3 0.002 0.002 5.774 5.781 cp_dbcsr_syevd 50 12.0 0.002 0.003 5.350 5.352 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.871 4.872 cp_fm_redistribute_end 50 14.0 2.478 4.813 2.497 4.819 acc_transpose_blocks_kernels 54864 16.5 0.250 0.384 2.813 4.671 cp_fm_diag_elpa_base 50 14.0 2.304 4.634 2.315 4.653 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.061 4.505 apply_single 119 13.6 0.000 0.000 4.061 4.505 jit_kernel_transpose 5 15.5 2.563 4.291 2.563 4.291 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 4.203 4.255 density_rs2pw 119 9.7 0.004 0.004 3.718 3.830 md_write_output 11 3.9 0.022 2.013 0.041 3.813 mp_sum_dm 438 4.9 3.631 3.703 3.631 3.703 make_m2s 4572 13.5 0.054 0.056 3.535 3.673 make_images 4572 14.5 0.134 0.140 3.452 3.590 update_particle_set 20 4.0 0.000 0.000 3.505 3.544 md_output 10 3.0 0.000 0.000 0.053 3.332 pw_transfer 1439 11.6 0.052 0.057 3.059 3.194 init_scf_loop 11 6.9 0.000 0.000 3.180 3.181 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.983 3.122 potential_pw2rs 119 12.3 0.004 0.004 3.000 3.050 ot_diis_step 108 11.5 0.006 0.006 2.941 2.942 fft3d_ps 1201 14.6 0.375 0.486 2.704 2.841 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.770 2.840 wfi_extrapolate 11 7.9 0.001 0.001 2.712 2.712 mp_alltoall_d11v 2130 13.8 2.301 2.562 2.301 2.562 fft_wrap_pw1pw2_140 487 13.2 0.135 0.150 2.215 2.355 transfer_rs2pw 487 10.6 0.005 0.006 2.225 2.334 make_images_sizes 4572 15.5 0.004 0.005 1.780 2.226 mp_alltoall_i44 4572 16.5 1.775 2.222 1.775 2.222 grid_integrate_task_list 119 12.3 1.998 2.141 1.998 2.141 mp_sum_d 4135 12.0 1.468 2.137 1.468 2.137 transfer_pw2rs 487 13.2 0.006 0.006 2.066 2.115 prepare_preconditioner 11 7.9 0.000 0.000 1.861 1.890 make_preconditioner 11 8.9 0.000 0.000 1.861 1.890 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.759 1.801 write_trajectory 44 4.9 0.019 1.758 0.019 1.800 mp_bcast_b_src 168 9.3 1.596 1.713 1.596 1.713 mp_alltoall_z22v 1201 16.6 1.608 1.713 1.608 1.713 mp_waitany 12084 13.8 1.560 1.703 1.560 1.703 external_control 118 7.2 0.016 1.469 1.608 1.699 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=83.024000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 489.807872E+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 1091726. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 72.610 72.612 qs_mol_dyn_low 1 2.0 0.003 0.003 70.822 71.597 qs_forces 11 3.9 0.002 0.003 66.803 66.807 qs_energies 11 4.9 0.002 0.002 64.886 64.901 scf_env_do_scf 11 5.9 0.000 0.001 51.621 51.622 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 47.801 47.802 dbcsr_multiply_generic 2286 12.5 0.103 0.106 41.441 42.499 multiply_cannon 2286 13.5 0.209 0.218 30.971 35.828 qs_scf_new_mos 108 7.5 0.001 0.001 34.676 34.914 qs_scf_loop_do_ot 108 8.5 0.001 0.001 34.675 34.913 multiply_cannon_loop 2286 14.5 1.197 1.262 29.174 34.568 ot_scf_mini 108 9.5 0.002 0.003 33.481 33.652 velocity_verlet 10 3.0 0.001 0.002 28.809 28.880 mp_waitall_1 200699 16.5 13.878 24.372 13.878 24.372 ot_mini 108 10.5 0.001 0.001 23.337 23.595 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 10.356 21.746 qs_ot_get_derivative 108 11.5 0.001 0.001 20.500 20.669 multiply_cannon_multrec 27432 15.5 1.955 5.226 9.863 13.776 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 8.590 11.954 init_scf_run 11 5.9 0.000 0.001 11.881 11.881 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.881 11.881 dbcsr_mm_accdrv_process 47894 16.0 5.950 9.922 7.829 11.673 calculate_first_density_matrix 1 7.0 0.000 0.000 9.696 9.720 mp_sum_l 7287 12.8 5.984 9.628 5.984 9.628 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 5.789 9.320 apply_single 119 13.6 0.000 0.000 5.789 9.320 rebuild_ks_matrix 119 8.3 0.000 0.000 8.754 9.135 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 8.753 9.135 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.749 8.094 calculate_dm_sparse 119 9.5 0.000 0.001 6.886 6.993 qs_ot_get_p 119 10.4 0.001 0.001 6.626 6.875 acc_transpose_blocks 27432 15.5 0.114 0.120 4.935 6.145 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 5.852 5.892 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.608 5.706 calculate_rho_elec 119 8.7 0.021 0.024 5.608 5.705 jit_kernel_multiply 10 16.3 1.820 5.492 1.820 5.492 sum_up_and_integrate 119 10.3 0.001 0.001 5.409 5.419 integrate_v_rspace 119 11.3 0.002 0.003 5.395 5.404 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 3.977 5.072 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.896 4.900 jit_kernel_transpose 5 15.5 3.789 4.796 3.789 4.796 make_m2s 4572 13.5 0.052 0.053 4.035 4.598 make_images 4572 14.5 0.205 0.244 3.946 4.507 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.394 4.498 qs_ot_p2m_diag 50 11.0 0.009 0.013 4.041 4.077 density_rs2pw 119 9.7 0.004 0.004 3.742 3.824 init_scf_loop 11 6.9 0.000 0.000 3.778 3.780 md_write_output 11 3.9 0.029 1.343 0.077 3.634 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.513 3.515 mp_sum_dm 438 4.9 3.411 3.512 3.411 3.512 update_particle_set 20 4.0 0.000 0.000 3.325 3.396 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.250 3.340 md_output 10 3.0 0.000 0.000 0.069 3.213 potential_pw2rs 119 12.3 0.006 0.006 3.065 3.095 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.897 2.897 cp_fm_redistribute_end 50 14.0 1.464 2.835 1.475 2.841 make_images_data 4572 15.5 0.047 0.054 1.806 2.731 cp_fm_diag_elpa_base 50 14.0 1.320 2.675 1.354 2.723 ot_diis_step 108 11.5 0.011 0.011 2.679 2.681 prepare_preconditioner 11 7.9 0.000 0.000 2.639 2.673 make_preconditioner 11 8.9 0.000 0.000 2.639 2.673 pw_transfer 1439 11.6 0.065 0.068 2.603 2.664 transfer_rs2pw 487 10.6 0.005 0.006 2.553 2.664 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.512 2.575 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.486 2.563 hybrid_alltoall_any 4725 16.4 0.054 0.117 1.578 2.370 write_trajectory 44 4.9 0.046 2.172 0.048 2.290 transfer_pw2rs 487 13.2 0.004 0.005 2.210 2.247 fft3d_ps 1201 14.6 0.520 0.576 2.150 2.209 mp_alltoall_d11v 2130 13.8 1.913 2.156 1.913 2.156 multiply_cannon_sync_h2d 27432 15.5 1.593 2.117 1.593 2.117 wfi_extrapolate 11 7.9 0.001 0.001 2.078 2.078 grid_integrate_task_list 119 12.3 1.823 1.927 1.823 1.927 make_images_sizes 4572 15.5 0.005 0.005 1.354 1.891 mp_alltoall_i44 4572 16.5 1.350 1.886 1.350 1.886 mp_allgather_i34 2286 14.5 1.215 1.874 1.215 1.874 external_control 118 7.2 0.034 1.614 1.686 1.813 mp_bcast_b_src 168 9.3 1.656 1.813 1.656 1.813 fft_wrap_pw1pw2_140 487 13.2 0.157 0.167 1.657 1.716 mp_sendrecv_dv 16779 12.7 1.665 1.704 1.665 1.704 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.617 1.678 mp_sum_d 4135 12.0 0.944 1.516 0.944 1.516 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=72.612000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.000000, yerr=2.088932 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.347648E+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 0.100 0.150 60.575 60.576 qs_mol_dyn_low 1 2.0 0.003 0.004 58.715 59.493 qs_forces 11 3.9 0.012 0.078 55.125 55.127 qs_energies 11 4.9 0.005 0.029 53.371 53.384 scf_env_do_scf 11 5.9 0.000 0.001 40.823 40.824 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 37.162 37.162 dbcsr_multiply_generic 2286 12.5 0.097 0.102 33.298 33.419 multiply_cannon 2286 13.5 0.195 0.199 26.120 28.707 multiply_cannon_loop 2286 14.5 0.862 0.928 25.094 27.549 qs_scf_new_mos 108 7.5 0.001 0.001 25.908 25.928 qs_scf_loop_do_ot 108 8.5 0.001 0.001 25.907 25.927 ot_scf_mini 108 9.5 0.002 0.003 25.029 25.048 velocity_verlet 10 3.0 0.002 0.003 23.505 23.616 ot_mini 108 10.5 0.001 0.001 17.722 17.736 qs_ot_get_derivative 108 11.5 0.001 0.001 16.101 16.128 multiply_cannon_multrec 18288 15.5 2.395 4.067 11.502 12.561 dbcsr_mm_accdrv_process 38222 16.0 8.922 11.255 9.016 11.321 mp_waitall_1 158411 16.6 8.086 11.141 8.086 11.141 init_scf_run 11 5.9 0.000 0.001 11.118 11.118 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.118 11.118 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.817 9.622 calculate_first_density_matrix 1 7.0 0.000 0.002 9.445 9.453 rebuild_ks_matrix 119 8.3 0.000 0.000 7.592 7.615 qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.036 7.592 7.615 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 4.880 7.166 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.733 6.754 calculate_dm_sparse 119 9.5 0.000 0.000 6.634 6.649 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 5.876 5.888 acc_transpose_blocks 18288 15.5 0.080 0.083 5.443 5.834 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.294 5.534 apply_single 119 13.6 0.000 0.000 4.294 5.534 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.852 5.062 calculate_rho_elec 119 8.7 0.031 0.031 4.851 5.061 acc_transpose_blocks_kernels 18288 16.5 0.218 0.225 4.602 4.993 sum_up_and_integrate 119 10.3 0.001 0.001 4.892 4.896 integrate_v_rspace 119 11.3 0.003 0.003 4.879 4.885 qs_ot_get_p 119 10.4 0.001 0.001 4.758 4.793 jit_kernel_transpose 5 15.6 4.384 4.781 4.384 4.781 mp_sum_l 7287 12.8 3.644 4.724 3.644 4.724 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.211 4.214 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.963 3.972 md_write_output 11 3.9 0.069 2.191 0.121 3.811 init_scf_loop 11 6.9 0.009 0.070 3.609 3.611 mp_sum_dm 438 4.9 3.481 3.594 3.481 3.594 update_particle_set 20 4.0 0.000 0.000 3.438 3.550 density_rs2pw 119 9.7 0.004 0.004 3.328 3.429 md_output 10 3.0 0.000 0.000 0.107 3.339 make_m2s 4572 13.5 0.044 0.045 3.149 3.338 make_images 4572 14.5 0.192 0.205 3.065 3.253 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.132 3.139 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.738 2.740 potential_pw2rs 119 12.3 0.007 0.008 2.569 2.595 prepare_preconditioner 11 7.9 0.000 0.001 2.563 2.573 make_preconditioner 11 8.9 0.003 0.023 2.563 2.573 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.377 2.499 pw_transfer 1439 11.6 0.065 0.068 2.437 2.469 transfer_rs2pw 487 10.6 0.005 0.005 2.296 2.419 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.344 2.375 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.313 2.323 cp_fm_diag_elpa_base 50 14.0 2.283 2.302 2.311 2.321 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.295 2.305 fft3d_ps 1201 14.6 0.529 0.546 1.915 1.950 grid_integrate_task_list 119 12.3 1.786 1.885 1.786 1.885 transfer_pw2rs 487 13.2 0.004 0.004 1.804 1.829 make_images_data 4572 15.5 0.048 0.053 1.435 1.810 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.861 1.771 fft_wrap_pw1pw2_140 487 13.2 0.209 0.215 1.614 1.647 write_trajectory 44 4.9 0.051 1.611 0.051 1.620 wfi_extrapolate 11 7.9 0.001 0.001 1.582 1.582 ot_diis_step 108 11.5 0.011 0.011 1.579 1.579 hybrid_alltoall_any 4725 16.4 0.058 0.117 1.201 1.558 make_images_sizes 4572 15.5 0.005 0.005 0.964 1.435 mp_alltoall_i44 4572 16.5 0.959 1.430 0.959 1.430 mp_sendrecv_dv 11067 12.7 1.366 1.397 1.366 1.397 grid_collocate_task_list 119 9.7 1.236 1.312 1.236 1.312 mp_alltoall_d11v 2130 13.8 1.140 1.309 1.140 1.309 mp_alltoall_z22v 1201 16.6 1.153 1.230 1.153 1.230 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=60.576000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.909091, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 561.340416E+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 0.045 0.060 62.463 62.464 qs_mol_dyn_low 1 2.0 0.003 0.004 60.751 61.566 qs_forces 11 3.9 0.002 0.003 57.142 57.143 qs_energies 11 4.9 0.002 0.002 55.272 55.279 scf_env_do_scf 11 5.9 0.000 0.001 42.867 42.869 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 38.137 38.139 dbcsr_multiply_generic 2286 12.5 0.100 0.103 33.808 33.956 multiply_cannon 2286 13.5 0.219 0.227 27.609 28.595 velocity_verlet 10 3.0 0.001 0.002 27.689 27.837 multiply_cannon_loop 2286 14.5 1.565 1.624 26.389 27.390 qs_scf_new_mos 108 7.5 0.001 0.001 26.027 26.082 qs_scf_loop_do_ot 108 8.5 0.001 0.001 26.027 26.082 ot_scf_mini 108 9.5 0.002 0.003 24.889 24.943 ot_mini 108 10.5 0.001 0.001 16.971 17.034 qs_ot_get_derivative 108 11.5 0.001 0.001 15.014 15.071 multiply_cannon_multrec 27432 15.5 3.234 4.548 13.771 14.384 dbcsr_mm_accdrv_process 47916 15.9 9.135 12.421 10.434 12.482 init_scf_run 11 5.9 0.000 0.001 10.921 10.921 scf_env_initial_rho_setup 11 6.9 0.000 0.000 10.921 10.921 calculate_first_density_matrix 1 7.0 0.000 0.000 9.056 9.060 rebuild_ks_matrix 119 8.3 0.000 0.000 7.815 7.864 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.814 7.863 mp_waitall_1 137007 16.6 5.976 7.724 5.976 7.724 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.201 7.503 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.956 6.997 calculate_dm_sparse 119 9.5 0.000 0.000 6.634 6.688 acc_transpose_blocks 27432 15.5 0.120 0.124 6.234 6.524 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 5.660 5.673 qs_ot_get_p 119 10.4 0.001 0.002 4.776 4.852 acc_transpose_blocks_kernels 27432 16.5 0.271 0.278 4.602 4.833 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.753 4.809 calculate_rho_elec 119 8.7 0.040 0.046 4.752 4.808 sum_up_and_integrate 119 10.3 0.001 0.001 4.777 4.784 integrate_v_rspace 119 11.3 0.003 0.005 4.766 4.773 init_scf_loop 11 6.9 0.000 0.000 4.692 4.694 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 2.743 4.642 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.083 4.634 apply_single 119 13.6 0.000 0.000 3.083 4.634 jit_kernel_transpose 5 15.6 4.331 4.558 4.331 4.558 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.370 4.373 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.084 4.099 mp_sum_l 7287 12.8 2.219 4.021 2.219 4.021 md_write_output 11 3.9 0.069 1.641 0.160 3.808 prepare_preconditioner 11 7.9 0.000 0.000 3.705 3.712 make_preconditioner 11 8.9 0.000 0.000 3.705 3.712 make_m2s 4572 13.5 0.054 0.055 3.570 3.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.250 3.614 mp_sum_dm 438 4.9 3.450 3.605 3.450 3.605 make_images 4572 14.5 0.272 0.333 3.461 3.581 update_particle_set 20 4.0 0.000 0.000 3.410 3.558 md_output 10 3.0 0.000 0.000 0.145 3.425 jit_kernel_multiply 6 16.1 1.233 3.252 1.233 3.252 density_rs2pw 119 9.7 0.004 0.004 3.103 3.233 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.934 2.948 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.889 2.920 multiply_cannon_metrocomm1 27432 15.5 0.035 0.036 0.830 2.660 pw_transfer 1439 11.6 0.065 0.070 2.574 2.612 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.481 2.523 potential_pw2rs 119 12.3 0.008 0.009 2.496 2.510 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.469 2.471 write_trajectory 44 4.9 0.090 2.159 0.091 2.166 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.074 2.081 cp_fm_diag_elpa_base 50 14.0 2.031 2.049 2.072 2.079 fft3d_ps 1201 14.6 0.560 0.607 2.001 2.028 transfer_rs2pw 487 10.6 0.004 0.005 1.886 2.015 ot_diis_step 108 11.5 0.012 0.012 1.905 1.906 grid_integrate_task_list 119 12.3 1.813 1.897 1.813 1.897 fft_wrap_pw1pw2_140 487 13.2 0.245 0.258 1.815 1.859 make_images_data 4572 15.5 0.048 0.051 1.506 1.800 wfi_extrapolate 11 7.9 0.001 0.001 1.795 1.795 transfer_pw2rs 487 13.2 0.004 0.004 1.716 1.731 hybrid_alltoall_any 4725 16.4 0.065 0.154 1.270 1.621 mp_bcast_b_src 168 10.2 1.484 1.603 1.484 1.603 external_control 118 7.2 0.063 1.509 1.541 1.585 acc_transpose_blocks_sync 82296 16.5 1.482 1.552 1.482 1.552 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.463 1.477 mp_alltoall_d11v 2130 13.8 1.265 1.423 1.265 1.423 dbcsr_complete_redistribute 329 12.2 0.119 0.169 1.115 1.417 mp_alltoall_z22v 1201 16.6 1.323 1.359 1.323 1.359 make_images_sizes 4572 15.5 0.005 0.005 0.924 1.340 mp_alltoall_i44 4572 16.5 0.919 1.335 0.919 1.335 grid_collocate_task_list 119 9.7 1.251 1.324 1.251 1.324 cp_fm_cholesky_invert 11 10.9 1.318 1.324 1.318 1.324 cp_fm_upper_to_full 72 14.2 0.901 1.291 0.901 1.291 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=62.464000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.727273, yerr=4.749946 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 621.817856E+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 0.107 0.122 53.306 53.307 qs_mol_dyn_low 1 2.0 0.003 0.003 51.452 52.267 qs_forces 11 3.9 0.002 0.002 47.909 47.913 qs_energies 11 4.9 0.002 0.002 46.033 46.039 scf_env_do_scf 11 5.9 0.000 0.001 33.201 33.201 scf_env_do_scf_inner_loop 108 6.5 0.008 0.022 29.461 29.463 dbcsr_multiply_generic 2286 12.5 0.093 0.098 26.085 26.240 velocity_verlet 10 3.0 0.002 0.002 23.077 23.293 multiply_cannon 2286 13.5 0.224 0.232 21.796 22.816 multiply_cannon_loop 2286 14.5 0.642 0.671 20.697 21.082 qs_scf_new_mos 108 7.5 0.001 0.001 18.716 18.763 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.716 18.762 ot_scf_mini 108 9.5 0.002 0.002 17.805 17.845 multiply_cannon_multrec 9144 15.5 2.988 3.283 11.142 11.532 init_scf_run 11 5.9 0.000 0.001 11.232 11.232 scf_env_initial_rho_setup 11 6.9 0.000 0.000 11.232 11.232 ot_mini 108 10.5 0.001 0.001 11.069 11.118 qs_ot_get_derivative 108 11.5 0.001 0.001 9.599 9.638 calculate_first_density_matrix 1 7.0 0.000 0.000 9.592 9.602 dbcsr_mm_accdrv_process 12550 15.8 6.267 8.208 8.043 8.481 rebuild_ks_matrix 119 8.3 0.000 0.000 7.137 7.191 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.136 7.190 calculate_dm_sparse 119 9.5 0.000 0.000 6.538 6.575 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.368 6.416 acc_transpose_blocks 9144 15.5 0.041 0.043 5.527 5.903 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 5.744 5.758 mp_waitall_1 115863 16.7 4.543 5.192 4.543 5.192 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 4.754 5.088 jit_kernel_transpose 5 15.6 4.637 4.969 4.637 4.969 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.609 4.672 calculate_rho_elec 119 8.7 0.060 0.061 4.609 4.671 qs_ot_get_p 119 10.4 0.012 0.029 4.491 4.549 sum_up_and_integrate 119 10.3 0.001 0.001 4.516 4.522 integrate_v_rspace 119 11.3 0.003 0.003 4.506 4.512 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.426 4.429 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.176 4.194 md_write_output 11 3.9 0.088 1.405 0.237 3.774 init_scf_loop 11 6.9 0.000 0.000 3.711 3.712 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.552 3.623 jit_kernel_multiply 6 15.4 1.737 3.568 1.737 3.568 mp_sum_dm 438 4.9 3.304 3.528 3.304 3.528 update_particle_set 20 4.0 0.000 0.000 3.253 3.471 md_output 10 3.0 0.000 0.000 0.214 3.386 make_m2s 4572 13.5 0.034 0.034 2.956 3.133 make_images 4572 14.5 0.268 0.300 2.867 3.044 density_rs2pw 119 9.7 0.003 0.004 2.852 2.965 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.845 2.848 prepare_preconditioner 11 7.9 0.000 0.000 2.713 2.720 make_preconditioner 11 8.9 0.000 0.000 2.713 2.720 pw_transfer 1439 11.6 0.065 0.068 2.615 2.635 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.553 2.606 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.522 2.544 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.516 2.517 write_trajectory 44 4.9 0.144 2.292 0.149 2.369 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 1.838 2.253 potential_pw2rs 119 12.3 0.010 0.011 2.129 2.138 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.111 2.117 cp_fm_diag_elpa_base 50 14.0 2.075 2.098 2.109 2.115 grid_integrate_task_list 119 12.3 1.923 2.002 1.923 2.002 fft3d_ps 1201 14.6 0.565 0.576 1.935 1.953 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.916 1.932 fft_wrap_pw1pw2_140 487 13.2 0.323 0.332 1.896 1.917 make_images_data 4572 15.5 0.042 0.045 1.410 1.774 transfer_rs2pw 487 10.6 0.004 0.004 1.644 1.744 hybrid_alltoall_any 4725 16.4 0.065 0.176 1.297 1.668 wfi_extrapolate 11 7.9 0.001 0.001 1.554 1.554 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.384 1.541 apply_single 119 13.6 0.000 0.000 1.384 1.541 grid_collocate_task_list 119 9.7 1.350 1.443 1.350 1.443 ot_diis_step 108 11.5 0.013 0.013 1.436 1.437 cp_fm_cholesky_invert 11 10.9 1.404 1.410 1.404 1.410 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.690 1.402 mp_alltoall_d11v 2130 13.8 1.237 1.343 1.237 1.343 transfer_pw2rs 487 13.2 0.003 0.003 1.327 1.338 mp_sum_l 7287 12.8 0.894 1.326 0.894 1.326 mp_alltoall_z22v 1201 16.6 1.242 1.288 1.242 1.288 qs_energies_init_hamiltonians 11 5.9 0.006 0.007 1.282 1.287 make_images_sizes 4572 15.5 0.005 0.005 0.765 1.258 mp_alltoall_i44 4572 16.5 0.760 1.253 0.760 1.253 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.063 1.075 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=53.307000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.818182, yerr=5.219164 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 761.323520E+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 0.096 0.107 76.107 76.108 qs_mol_dyn_low 1 2.0 0.003 0.003 74.479 75.114 qs_forces 11 3.9 0.003 0.004 70.879 70.880 qs_energies 11 4.9 0.001 0.002 68.593 68.600 scf_env_do_scf 11 5.9 0.001 0.001 53.660 53.660 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 43.208 43.210 dbcsr_multiply_generic 2286 12.5 0.103 0.106 38.136 38.502 velocity_verlet 10 3.0 0.002 0.002 35.510 35.946 multiply_cannon 2286 13.5 0.301 0.310 30.273 32.843 multiply_cannon_loop 2286 14.5 0.858 0.876 28.550 31.285 qs_scf_new_mos 108 7.5 0.001 0.001 29.279 29.343 qs_scf_loop_do_ot 108 8.5 0.001 0.001 29.278 29.343 ot_scf_mini 108 9.5 0.002 0.002 27.862 27.946 ot_mini 108 10.5 0.001 0.001 18.716 18.838 multiply_cannon_multrec 9144 15.5 5.413 8.399 17.125 17.490 qs_ot_get_derivative 108 11.5 0.001 0.001 16.229 16.307 dbcsr_mm_accdrv_process 12550 15.8 8.904 13.629 11.570 13.663 init_scf_run 11 5.9 0.000 0.001 12.720 12.722 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.720 12.722 mp_waitall_1 94719 16.7 7.647 10.776 7.647 10.776 calculate_first_density_matrix 1 7.0 0.000 0.000 10.683 10.692 init_scf_loop 11 6.9 0.000 0.000 10.403 10.408 prepare_preconditioner 11 7.9 0.000 0.000 9.217 9.229 make_preconditioner 11 8.9 0.000 0.000 9.216 9.229 rebuild_ks_matrix 119 8.3 0.000 0.000 9.007 9.164 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 9.007 9.163 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.694 9.077 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.686 8.520 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.078 8.217 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 4.779 7.628 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.105 7.106 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.745 6.800 calculate_dm_sparse 119 9.5 0.000 0.000 5.972 6.015 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.995 5.713 apply_single 119 13.6 0.000 0.000 3.995 5.713 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.592 5.619 calculate_rho_elec 119 8.7 0.118 0.121 5.592 5.618 qs_ot_get_p 119 10.4 0.001 0.002 5.343 5.486 mp_sum_l 7287 12.8 3.184 5.442 3.184 5.442 sum_up_and_integrate 119 10.3 0.001 0.001 5.075 5.093 integrate_v_rspace 119 11.3 0.003 0.003 5.065 5.083 jit_kernel_multiply 5 15.5 2.636 4.950 2.636 4.950 acc_transpose_blocks 9144 15.5 0.044 0.045 4.699 4.797 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.758 4.777 cp_fm_upper_to_full 72 14.2 3.257 4.698 3.257 4.698 make_m2s 4572 13.5 0.037 0.038 4.155 4.549 make_images 4572 14.5 0.350 0.382 4.036 4.430 pw_transfer 1439 11.6 0.068 0.069 3.750 3.763 md_write_output 11 3.9 0.205 1.634 0.465 3.710 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.651 3.665 acc_transpose_blocks_kernels 9144 16.5 0.120 0.121 3.551 3.625 mp_sum_dm 438 4.9 3.159 3.611 3.159 3.611 jit_kernel_transpose 5 15.6 3.431 3.506 3.431 3.506 update_particle_set 20 4.0 0.000 0.000 3.055 3.492 density_rs2pw 119 9.7 0.003 0.004 3.347 3.361 qs_ot_p2m_diag 50 11.0 0.043 0.044 3.309 3.314 dbcsr_complete_redistribute 329 12.2 0.275 0.285 2.352 3.198 md_output 10 3.0 0.000 0.000 0.398 3.168 cp_fm_cholesky_invert 11 10.9 3.031 3.038 3.031 3.038 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.982 3.017 fft_wrap_pw1pw2_140 487 13.2 0.577 0.580 2.844 2.858 make_images_data 4572 15.5 0.046 0.048 2.256 2.849 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.830 2.831 fft3d_ps 1201 14.6 0.604 0.614 2.747 2.762 hybrid_alltoall_any 4725 16.4 0.090 0.151 2.172 2.746 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.882 2.733 mp_alltoall_i22 627 13.8 1.558 2.499 1.558 2.499 ot_diis_step 108 11.5 0.014 0.014 2.415 2.416 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.517 2.351 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.348 2.349 cp_fm_diag_elpa_base 50 14.0 2.184 2.245 2.345 2.345 potential_pw2rs 119 12.3 0.014 0.014 2.322 2.337 grid_integrate_task_list 119 12.3 2.171 2.188 2.171 2.188 write_trajectory 44 4.9 0.258 2.061 0.260 2.075 mp_alltoall_z22v 1201 16.6 2.002 2.028 2.002 2.028 wfi_extrapolate 11 7.9 0.001 0.001 1.948 1.948 mp_alltoall_d11v 2130 13.8 1.889 1.926 1.889 1.926 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.817 1.861 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.806 1.808 mp_bcast_b_src 168 10.2 1.470 1.805 1.470 1.805 external_control 118 7.2 0.197 1.577 1.642 1.708 mp_allgather_i34 2286 14.5 0.674 1.606 0.674 1.606 grid_collocate_task_list 119 9.7 1.585 1.594 1.585 1.594 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=76.108000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=715.636364, yerr=11.710700 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 504.438784E+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 1699342. 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 0.068 0.094 114.806 114.809 qs_mol_dyn_low 1 2.0 0.003 0.005 112.616 113.525 qs_forces 11 3.9 0.003 0.004 109.237 109.239 qs_energies 11 4.9 0.012 0.031 106.228 106.249 scf_env_do_scf 11 5.9 0.000 0.002 88.001 88.005 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 80.360 80.361 dbcsr_multiply_generic 2055 12.4 0.108 0.114 68.787 69.035 multiply_cannon 2055 13.4 0.185 0.191 56.911 59.115 qs_scf_new_mos 99 7.5 0.000 0.001 58.375 58.496 qs_scf_loop_do_ot 99 8.5 0.000 0.001 58.375 58.496 multiply_cannon_loop 2055 14.4 1.813 1.848 55.524 57.773 ot_scf_mini 99 9.5 0.002 0.003 55.787 55.889 velocity_verlet 10 3.0 0.001 0.002 53.592 53.627 ot_mini 99 10.5 0.001 0.001 35.089 35.166 qs_ot_get_derivative 99 11.5 0.001 0.001 28.185 28.267 multiply_cannon_multrec 49320 15.4 11.150 11.855 22.306 23.522 mp_waitall_1 220248 16.4 17.173 19.906 17.173 19.906 rebuild_ks_matrix 110 8.3 0.000 0.000 16.233 16.316 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 16.233 16.316 init_scf_run 11 5.9 0.000 0.002 15.941 15.942 scf_env_initial_rho_setup 11 6.9 0.000 0.002 15.941 15.942 qs_ks_update_qs_env 110 7.6 0.001 0.001 14.303 14.375 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 9.513 12.639 dbcsr_mm_accdrv_process 87628 16.1 3.071 3.150 11.028 12.484 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 10.452 12.466 qs_ot_get_p 110 10.4 0.001 0.003 11.809 11.929 calculate_first_density_matrix 1 7.0 0.001 0.007 11.141 11.147 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 8.807 10.448 apply_single 110 13.6 0.000 0.000 8.807 10.448 multiply_cannon_sync_h2d 49320 15.4 9.295 9.993 9.295 9.993 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.217 9.222 jit_kernel_multiply 13 15.9 7.679 8.954 7.679 8.954 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.776 8.821 sum_up_and_integrate 110 10.3 0.001 0.003 8.254 8.270 integrate_v_rspace 110 11.3 0.003 0.003 8.229 8.250 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.966 7.997 qs_rho_update_rho_low 110 7.6 0.000 0.001 7.796 7.996 calculate_rho_elec 110 8.6 0.021 0.025 7.796 7.995 acc_transpose_blocks 49320 15.4 0.216 0.223 6.741 7.970 init_scf_loop 11 6.9 0.001 0.004 7.602 7.603 mp_sum_l 6594 12.7 5.884 7.526 5.884 7.526 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 4.540 7.520 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.986 6.987 calculate_dm_sparse 110 9.5 0.001 0.001 6.883 6.982 ot_diis_step 99 11.5 0.006 0.006 6.691 6.691 acc_transpose_blocks_kernels 49320 16.4 0.428 0.440 5.177 6.375 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.194 6.214 cp_fm_diag_elpa_base 48 14.0 6.171 6.195 6.191 6.212 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 6.106 6.170 jit_kernel_transpose 5 15.6 4.750 5.941 4.750 5.941 make_m2s 4110 13.4 0.061 0.065 5.561 5.692 make_images 4110 14.4 0.178 0.191 5.463 5.597 prepare_preconditioner 11 7.9 0.000 0.001 5.181 5.209 make_preconditioner 11 8.9 0.001 0.005 5.181 5.209 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.916 4.963 density_rs2pw 110 9.6 0.004 0.005 4.722 4.891 pw_transfer 1331 11.6 0.056 0.071 4.570 4.696 wfi_extrapolate 11 7.9 0.001 0.001 4.665 4.665 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 4.605 4.634 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.481 4.608 fft3d_ps 1111 14.6 0.796 0.889 3.781 3.885 potential_pw2rs 110 12.3 0.006 0.006 3.703 3.756 fft_wrap_pw1pw2_140 451 13.1 0.385 0.423 3.527 3.653 md_write_output 11 3.9 0.022 2.066 0.039 3.596 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.487 3.522 grid_integrate_task_list 110 12.3 3.255 3.444 3.255 3.444 mp_sum_dm 438 4.9 3.386 3.434 3.386 3.434 md_output 10 3.0 0.000 0.000 0.039 3.387 update_particle_set 20 4.0 0.000 0.000 3.313 3.348 mp_alltoall_d11v 2046 13.8 2.639 3.019 2.639 3.019 cp_fm_cholesky_invert 11 10.9 2.898 2.903 2.898 2.903 transfer_rs2pw 451 10.6 0.005 0.006 2.640 2.787 make_images_data 4110 15.4 0.044 0.047 2.481 2.778 mp_alltoall_z22v 1111 16.6 2.499 2.682 2.499 2.682 hybrid_alltoall_any 4261 16.3 0.084 0.477 2.085 2.450 transfer_pw2rs 451 13.1 0.006 0.007 2.395 2.446 mp_bcast_b_src 157 10.2 2.301 2.417 2.301 2.417 external_control 109 7.1 0.023 2.189 2.318 2.411 grid_collocate_task_list 110 9.6 2.161 2.321 2.161 2.321 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=114.809000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.363636, yerr=3.748278 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 590.659584E+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 1821083. 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 0.094 0.103 104.947 104.950 qs_mol_dyn_low 1 2.0 0.003 0.004 102.781 103.837 qs_forces 11 3.9 0.004 0.009 99.350 99.351 qs_energies 11 4.9 0.004 0.015 95.791 95.812 scf_env_do_scf 11 5.9 0.000 0.001 79.921 79.925 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 69.349 69.351 dbcsr_multiply_generic 2055 12.4 0.119 0.124 57.872 58.857 multiply_cannon 2055 13.4 0.224 0.243 46.157 49.690 qs_scf_new_mos 99 7.5 0.001 0.001 49.412 49.596 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.411 49.596 multiply_cannon_loop 2055 14.4 1.171 1.210 44.362 48.234 velocity_verlet 10 3.0 0.001 0.002 47.828 47.898 ot_scf_mini 99 9.5 0.003 0.003 47.417 47.647 ot_mini 99 10.5 0.001 0.001 30.849 30.973 qs_ot_get_derivative 99 11.5 0.001 0.001 24.720 24.915 mp_waitall_1 176588 16.5 15.713 21.258 15.713 21.258 multiply_cannon_multrec 24660 15.4 6.806 8.390 18.291 19.877 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 11.524 17.141 rebuild_ks_matrix 110 8.3 0.000 0.000 15.009 15.142 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 15.009 15.141 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 10.928 13.570 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.250 13.365 init_scf_run 11 5.9 0.000 0.002 13.271 13.272 scf_env_initial_rho_setup 11 6.9 0.001 0.005 13.271 13.272 dbcsr_mm_accdrv_process 52282 16.1 8.452 10.715 11.321 12.127 init_scf_loop 11 6.9 0.006 0.046 10.510 10.511 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 8.526 10.418 apply_single 110 13.6 0.000 0.001 8.526 10.418 qs_ot_get_p 110 10.4 0.001 0.002 9.207 9.332 calculate_first_density_matrix 1 7.0 0.003 0.024 9.070 9.076 prepare_preconditioner 11 7.9 0.000 0.000 8.237 8.260 make_preconditioner 11 8.9 0.000 0.001 8.237 8.260 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.750 7.964 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 7.658 7.663 sum_up_and_integrate 110 10.3 0.002 0.003 7.619 7.630 integrate_v_rspace 110 11.3 0.003 0.003 7.592 7.604 mp_sum_l 6594 12.7 5.469 7.523 5.469 7.523 multiply_cannon_sync_h2d 24660 15.4 6.172 7.506 6.172 7.506 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.332 7.437 calculate_rho_elec 110 8.6 0.039 0.047 7.332 7.437 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.182 7.234 qs_ot_p2m_diag 48 11.0 0.029 0.044 6.502 6.555 make_m2s 4110 13.4 0.056 0.059 5.627 6.184 make_images 4110 14.4 0.405 0.458 5.517 6.072 acc_transpose_blocks 24660 15.4 0.116 0.119 5.399 5.991 ot_diis_step 99 11.5 0.010 0.011 5.897 5.897 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.884 5.886 calculate_dm_sparse 110 9.5 0.001 0.001 5.615 5.672 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.084 5.100 cp_fm_diag_elpa_base 48 14.0 5.015 5.044 5.081 5.096 acc_transpose_blocks_kernels 24660 16.4 0.319 0.327 4.322 4.916 pw_transfer 1331 11.6 0.066 0.075 4.449 4.627 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.543 4.625 jit_kernel_transpose 5 15.6 4.003 4.602 4.003 4.602 density_rs2pw 110 9.6 0.004 0.005 4.399 4.580 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.342 4.522 jit_kernel_multiply 7 16.5 2.509 4.372 2.509 4.372 cp_fm_cholesky_invert 11 10.9 4.263 4.275 4.263 4.275 wfi_extrapolate 11 7.9 0.001 0.001 4.063 4.064 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.888 3.924 md_write_output 11 3.9 0.041 1.925 0.079 3.725 fft3d_ps 1111 14.6 1.113 1.340 3.444 3.635 make_images_data 4110 15.4 0.049 0.052 3.042 3.618 mp_sum_dm 438 4.9 3.417 3.504 3.417 3.504 md_output 10 3.0 0.000 0.000 0.076 3.479 potential_pw2rs 110 12.3 0.008 0.009 3.385 3.430 fft_wrap_pw1pw2_140 451 13.1 0.455 0.470 3.242 3.427 update_particle_set 20 4.0 0.000 0.000 3.318 3.390 hybrid_alltoall_any 4261 16.3 0.107 0.454 2.594 3.383 grid_integrate_task_list 110 12.3 3.148 3.314 3.148 3.314 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.539 2.662 mp_alltoall_d11v 2046 13.8 2.311 2.614 2.311 2.614 transfer_rs2pw 451 10.6 0.006 0.007 2.309 2.463 mp_allgather_i34 2055 14.4 1.103 2.329 1.103 2.329 grid_collocate_task_list 110 9.6 2.172 2.305 2.172 2.305 cp_fm_cholesky_decompose 22 10.9 2.234 2.243 2.234 2.243 mp_alltoall_z22v 1111 16.6 2.003 2.118 2.003 2.118 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=104.950000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.000000, yerr=5.704862 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 666.583040E+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 0.051 0.065 97.352 97.354 qs_mol_dyn_low 1 2.0 0.003 0.004 95.372 96.265 qs_forces 11 3.9 0.003 0.003 91.220 91.221 qs_energies 11 4.9 0.005 0.019 87.767 87.786 scf_env_do_scf 11 5.9 0.000 0.001 71.446 71.447 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 59.047 59.049 dbcsr_multiply_generic 2055 12.4 0.126 0.185 48.342 49.338 velocity_verlet 10 3.0 0.001 0.002 45.370 45.478 multiply_cannon 2055 13.4 0.213 0.222 37.232 41.577 qs_scf_new_mos 99 7.5 0.001 0.001 41.068 41.253 qs_scf_loop_do_ot 99 8.5 0.001 0.001 41.067 41.253 multiply_cannon_loop 2055 14.4 0.820 0.855 35.451 39.844 ot_scf_mini 99 9.5 0.002 0.003 39.471 39.651 ot_mini 99 10.5 0.001 0.001 24.579 24.825 mp_waitall_1 139946 16.5 14.349 20.828 14.349 20.828 qs_ot_get_derivative 99 11.5 0.001 0.001 19.446 19.630 multiply_cannon_multrec 16440 15.4 3.458 4.627 15.891 17.398 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 9.537 16.268 rebuild_ks_matrix 110 8.3 0.000 0.000 13.689 14.053 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.032 13.689 14.053 init_scf_run 11 5.9 0.000 0.001 13.658 13.658 scf_env_initial_rho_setup 11 6.9 0.000 0.002 13.658 13.658 dbcsr_mm_accdrv_process 34862 16.1 10.994 12.263 12.289 13.102 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.073 12.397 init_scf_loop 11 6.9 0.001 0.005 12.334 12.335 prepare_preconditioner 11 7.9 0.000 0.001 10.300 10.332 make_preconditioner 11 8.9 0.000 0.002 10.300 10.332 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.805 10.051 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.544 9.958 calculate_first_density_matrix 1 7.0 0.000 0.002 9.733 9.743 qs_ot_get_p 110 10.4 0.001 0.001 9.292 9.557 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.930 8.824 apply_single 110 13.6 0.000 0.000 6.930 8.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.766 7.768 sum_up_and_integrate 110 10.3 0.001 0.002 7.425 7.440 integrate_v_rspace 110 11.3 0.003 0.003 7.399 7.415 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.193 7.327 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.042 7.249 calculate_rho_elec 110 8.6 0.058 0.059 7.041 7.248 mp_sum_l 6594 12.7 4.751 6.948 4.751 6.948 qs_ot_p2m_diag 48 11.0 0.042 0.044 6.540 6.555 make_m2s 4110 13.4 0.049 0.051 5.727 6.387 make_images 4110 14.4 0.395 0.517 5.611 6.273 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.998 6.000 calculate_dm_sparse 110 9.5 0.001 0.001 5.512 5.551 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.085 5.092 cp_fm_diag_elpa_base 48 14.0 4.996 5.047 5.082 5.089 ot_diis_step 99 11.5 0.011 0.011 4.963 4.964 cp_fm_cholesky_invert 11 10.9 4.793 4.807 4.793 4.807 density_rs2pw 110 9.6 0.004 0.005 4.088 4.396 pw_transfer 1331 11.6 0.066 0.074 4.273 4.289 acc_transpose_blocks 16440 15.4 0.078 0.080 3.674 4.238 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.166 4.184 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.002 0.013 4.148 4.182 make_images_data 4110 15.4 0.045 0.050 3.168 3.924 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.767 3.878 wfi_extrapolate 11 7.9 0.001 0.001 3.809 3.809 multiply_cannon_sync_h2d 16440 15.4 3.139 3.793 3.139 3.793 md_write_output 11 3.9 0.064 2.045 0.118 3.727 hybrid_alltoall_any 4261 16.3 0.108 0.377 2.830 3.710 mp_sum_dm 438 4.9 3.483 3.620 3.483 3.620 acc_transpose_blocks_kernels 16440 16.4 0.216 0.221 2.882 3.471 update_particle_set 20 4.0 0.000 0.000 3.338 3.446 grid_integrate_task_list 110 12.3 3.189 3.396 3.189 3.396 md_output 10 3.0 0.000 0.000 0.107 3.310 fft_wrap_pw1pw2_140 451 13.1 0.577 0.586 3.263 3.282 jit_kernel_transpose 5 15.6 2.666 3.255 2.666 3.255 potential_pw2rs 110 12.3 0.011 0.011 3.159 3.180 fft3d_ps 1111 14.6 1.092 1.103 3.109 3.125 multiply_cannon_metrocomm1 16440 15.4 0.029 0.030 1.163 2.833 cp_fm_cholesky_decompose 22 10.9 2.781 2.803 2.781 2.803 mp_alltoall_d11v 2046 13.8 2.460 2.795 2.460 2.795 multiply_cannon_metrocomm4 14385 15.4 0.049 0.055 0.925 2.657 mp_irecv_dv 48980 15.7 0.850 2.518 0.850 2.518 dbcsr_complete_redistribute 325 12.2 0.312 0.349 1.916 2.425 mp_allgather_i34 2055 14.4 1.090 2.408 1.090 2.408 transfer_rs2pw 451 10.6 0.005 0.006 2.097 2.392 grid_collocate_task_list 110 9.6 2.220 2.385 2.220 2.385 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 2.048 2.049 jit_kernel_multiply 4 16.9 0.896 1.950 0.896 1.950 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=97.354000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.181818, yerr=10.133815 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 734.257152E+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 0.147 0.254 95.224 95.226 qs_mol_dyn_low 1 2.0 0.003 0.007 93.021 93.931 qs_forces 11 3.9 0.003 0.003 89.642 89.645 qs_energies 11 4.9 0.004 0.015 86.043 86.048 scf_env_do_scf 11 5.9 0.000 0.001 71.704 71.707 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 56.173 56.174 velocity_verlet 10 3.0 0.002 0.002 49.117 49.255 dbcsr_multiply_generic 2055 12.4 0.124 0.147 42.762 43.245 qs_scf_new_mos 99 7.5 0.001 0.001 37.927 38.051 qs_scf_loop_do_ot 99 8.5 0.001 0.001 37.927 38.051 ot_scf_mini 99 9.5 0.002 0.003 36.016 36.110 multiply_cannon 2055 13.4 0.236 0.253 33.052 34.061 multiply_cannon_loop 2055 14.4 1.443 1.506 31.173 32.658 ot_mini 99 10.5 0.001 0.001 21.388 21.525 multiply_cannon_multrec 24660 15.4 4.339 8.108 17.404 18.798 qs_ot_get_derivative 99 11.5 0.001 0.001 16.910 17.004 init_scf_loop 11 6.9 0.001 0.006 15.478 15.480 dbcsr_mm_accdrv_process 52304 16.0 10.923 13.635 12.909 14.344 prepare_preconditioner 11 7.9 0.000 0.000 13.563 13.580 make_preconditioner 11 8.9 0.001 0.005 13.563 13.580 rebuild_ks_matrix 110 8.3 0.000 0.000 13.272 13.398 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 13.271 13.397 make_full_inverse_cholesky 11 9.9 0.000 0.000 11.647 13.203 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.722 11.832 mp_waitall_1 121746 16.5 8.407 11.784 8.407 11.784 init_scf_run 11 5.9 0.000 0.001 11.215 11.216 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.215 11.216 qs_ot_get_p 110 10.4 0.002 0.002 8.947 9.080 make_m2s 4110 13.4 0.059 0.061 7.114 7.573 calculate_first_density_matrix 1 7.0 0.002 0.015 7.506 7.511 make_images 4110 14.4 0.571 0.691 6.972 7.426 sum_up_and_integrate 110 10.3 0.001 0.002 7.333 7.346 integrate_v_rspace 110 11.3 0.003 0.003 7.307 7.321 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.990 7.022 calculate_rho_elec 110 8.6 0.078 0.081 6.989 7.021 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 3.347 6.769 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.524 6.673 qs_ot_p2m_diag 48 11.0 0.055 0.064 6.393 6.420 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.714 5.715 calculate_dm_sparse 110 9.5 0.001 0.001 5.514 5.562 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.532 5.534 cp_fm_upper_to_full 70 14.2 3.589 5.209 3.589 5.209 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.976 5.015 acc_transpose_blocks 24660 15.4 0.114 0.117 4.434 4.981 cp_fm_cholesky_invert 11 10.9 4.940 4.957 4.940 4.957 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.796 4.805 cp_fm_diag_elpa_base 48 14.0 4.601 4.674 4.794 4.802 pw_transfer 1331 11.6 0.066 0.075 4.424 4.478 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.328 4.472 apply_single 110 13.6 0.000 0.000 4.328 4.472 dbcsr_complete_redistribute 325 12.2 0.499 0.566 3.243 4.470 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.317 4.375 ot_diis_step 99 11.5 0.011 0.011 4.368 4.369 make_images_data 4110 15.4 0.049 0.053 3.696 4.349 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 4.283 4.339 density_rs2pw 110 9.6 0.004 0.004 3.946 4.135 hybrid_alltoall_any 4261 16.3 0.124 0.461 3.154 3.908 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.873 3.891 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.491 3.709 jit_kernel_multiply 7 15.8 1.643 3.677 1.643 3.677 md_write_output 11 3.9 0.077 1.825 0.154 3.666 wfi_extrapolate 11 7.9 0.001 0.001 3.579 3.579 fft_wrap_pw1pw2_140 451 13.1 0.609 0.629 3.432 3.489 grid_integrate_task_list 110 12.3 3.274 3.421 3.274 3.421 mp_sum_dm 438 4.9 3.260 3.413 3.260 3.413 update_particle_set 20 4.0 0.000 0.000 3.178 3.317 md_output 10 3.0 0.000 0.000 0.141 3.299 acc_transpose_blocks_kernels 24660 16.4 0.309 0.315 2.827 3.283 fft3d_ps 1111 14.6 1.087 1.119 3.200 3.234 mp_alltoall_i22 605 13.7 1.855 3.133 1.855 3.133 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.906 3.107 potential_pw2rs 110 12.3 0.012 0.013 3.071 3.090 jit_kernel_transpose 5 15.6 2.518 2.972 2.518 2.972 cp_fm_cholesky_decompose 22 10.9 2.636 2.678 2.636 2.678 mp_alltoall_d11v 2046 13.8 2.379 2.638 2.379 2.638 mp_sum_l 6594 12.7 1.933 2.611 1.933 2.611 multiply_cannon_metrocomm1 24660 15.4 0.034 0.035 0.920 2.568 qs_energies_init_hamiltonians 11 5.9 0.006 0.047 2.497 2.500 multiply_cannon_sync_h2d 24660 15.4 2.331 2.448 2.331 2.448 grid_collocate_task_list 110 9.6 2.264 2.377 2.264 2.377 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.231 2.268 transfer_rs2pw 451 10.6 0.005 0.005 1.973 2.167 mp_alltoall_z22v 1111 16.6 1.895 1.971 1.895 1.971 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=95.226000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.363636, yerr=8.906308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 863.100928E+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 0.056 0.058 80.461 80.462 qs_mol_dyn_low 1 2.0 0.003 0.003 78.564 79.455 qs_forces 11 3.9 0.003 0.003 74.811 74.812 qs_energies 11 4.9 0.002 0.002 70.970 70.978 scf_env_do_scf 11 5.9 0.000 0.001 56.995 56.995 scf_env_do_scf_inner_loop 99 6.5 0.008 0.012 46.455 46.457 velocity_verlet 10 3.0 0.002 0.002 42.300 42.529 dbcsr_multiply_generic 2055 12.4 0.107 0.112 33.666 33.904 qs_scf_new_mos 99 7.5 0.001 0.001 28.348 28.430 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.347 28.430 multiply_cannon 2055 13.4 0.239 0.247 26.203 27.889 ot_scf_mini 99 9.5 0.002 0.002 26.882 26.924 multiply_cannon_loop 2055 14.4 0.608 0.633 24.681 25.229 ot_mini 99 10.5 0.001 0.001 15.211 15.230 multiply_cannon_multrec 8220 15.4 3.942 5.567 12.208 13.188 rebuild_ks_matrix 110 8.3 0.000 0.000 12.894 12.921 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.893 12.921 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.483 11.506 qs_ot_get_derivative 99 11.5 0.001 0.001 11.338 11.375 init_scf_run 11 5.9 0.000 0.001 10.632 10.632 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.632 10.632 init_scf_loop 11 6.9 0.000 0.000 10.476 10.479 mp_waitall_1 103326 16.6 8.529 10.174 8.529 10.174 dbcsr_mm_accdrv_process 17442 15.9 5.138 7.402 8.124 10.055 prepare_preconditioner 11 7.9 0.000 0.000 8.621 8.625 make_preconditioner 11 8.9 0.000 0.000 8.621 8.625 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.103 8.246 qs_ot_get_p 110 10.4 0.018 0.019 7.273 7.310 calculate_first_density_matrix 1 7.0 0.000 0.000 7.243 7.245 sum_up_and_integrate 110 10.3 0.001 0.002 7.205 7.216 integrate_v_rspace 110 11.3 0.003 0.003 7.179 7.190 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.995 7.017 calculate_rho_elec 110 8.6 0.114 0.114 6.995 7.016 make_m2s 4110 13.4 0.038 0.039 5.538 5.828 make_images 4110 14.4 0.645 0.707 5.407 5.697 qs_ot_p2m_diag 48 11.0 0.081 0.084 5.301 5.311 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.215 5.218 calculate_dm_sparse 110 9.5 0.001 0.001 5.103 5.148 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.850 4.851 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.750 4.762 pw_transfer 1331 11.6 0.066 0.071 4.678 4.688 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.570 4.584 cp_fm_cholesky_invert 11 10.9 4.435 4.441 4.435 4.441 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.982 4.415 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.060 4.068 cp_fm_diag_elpa_base 48 14.0 3.985 4.021 4.058 4.066 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.906 4.017 apply_single 110 13.6 0.000 0.000 3.906 4.016 density_rs2pw 110 9.6 0.004 0.004 3.800 3.942 jit_kernel_multiply 7 15.6 2.675 3.937 2.675 3.937 md_write_output 11 3.9 0.128 2.032 0.247 3.937 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.893 3.906 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.813 3.884 acc_transpose_blocks 8220 15.4 0.039 0.040 3.534 3.823 ot_diis_step 99 11.5 0.012 0.012 3.821 3.821 fft_wrap_pw1pw2_140 451 13.1 0.777 0.789 3.743 3.768 mp_sum_dm 438 4.9 3.522 3.755 3.522 3.755 update_particle_set 20 4.0 0.000 0.000 3.444 3.674 make_images_data 4110 15.4 0.041 0.046 3.009 3.620 grid_integrate_task_list 110 12.3 3.364 3.538 3.364 3.538 hybrid_alltoall_any 4261 16.3 0.200 0.847 2.900 3.518 md_output 10 3.0 0.000 0.000 0.223 3.510 wfi_extrapolate 11 7.9 0.001 0.001 3.267 3.267 fft3d_ps 1111 14.6 1.140 1.160 3.237 3.247 acc_transpose_blocks_kernels 8220 16.4 0.114 0.116 2.809 3.110 jit_kernel_transpose 5 15.6 2.695 2.995 2.695 2.995 potential_pw2rs 110 12.3 0.015 0.015 2.808 2.817 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 2.293 2.747 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.734 2.747 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.733 2.733 mp_alltoall_d11v 2046 13.8 2.425 2.635 2.425 2.635 cp_fm_cholesky_decompose 22 10.9 2.560 2.588 2.560 2.588 grid_collocate_task_list 110 9.6 2.372 2.538 2.372 2.538 multiply_cannon_sync_h2d 8220 15.4 2.368 2.447 2.368 2.447 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.791 2.006 mp_allgather_i34 2055 14.4 0.690 2.001 0.690 2.001 dbcsr_complete_redistribute 325 12.2 0.549 0.573 1.822 1.963 write_trajectory 44 4.9 0.117 1.859 0.120 1.904 mp_alltoall_z22v 1111 16.6 1.857 1.880 1.857 1.880 mp_bcast_b_src 157 10.2 1.577 1.802 1.577 1.802 external_control 109 7.1 0.100 1.597 1.660 1.768 transfer_rs2pw 451 10.6 0.005 0.005 1.635 1.767 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.749 1.753 make_images_sizes 4110 15.4 0.005 0.005 0.927 1.736 mp_alltoall_i44 4110 16.4 0.922 1.731 0.922 1.731 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.560 1.670 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=80.462000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.909091, yerr=15.733315 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 1.437118E+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 0.139 0.154 120.579 120.581 qs_mol_dyn_low 1 2.0 0.003 0.003 118.237 118.949 qs_forces 11 3.9 0.003 0.003 114.427 114.427 qs_energies 11 4.9 0.002 0.002 110.030 110.033 scf_env_do_scf 11 5.9 0.001 0.001 91.522 91.522 velocity_verlet 10 3.0 0.002 0.003 68.032 68.493 scf_env_do_scf_inner_loop 99 6.5 0.017 0.021 59.377 59.379 dbcsr_multiply_generic 2055 12.4 0.121 0.126 45.412 45.575 qs_scf_new_mos 99 7.5 0.001 0.001 37.209 37.280 qs_scf_loop_do_ot 99 8.5 0.001 0.001 37.209 37.280 multiply_cannon 2055 13.4 0.334 0.356 35.089 36.273 ot_scf_mini 99 9.5 0.002 0.002 35.280 35.339 multiply_cannon_loop 2055 14.4 0.822 0.839 33.094 34.439 init_scf_loop 11 6.9 0.000 0.000 32.048 32.050 prepare_preconditioner 11 7.9 0.000 0.000 29.803 29.815 make_preconditioner 11 8.9 0.000 0.000 29.803 29.814 make_full_inverse_cholesky 11 9.9 0.000 0.000 23.820 29.214 ot_mini 99 10.5 0.001 0.001 21.593 21.649 cp_fm_upper_to_full 70 14.2 12.833 18.530 12.833 18.530 multiply_cannon_multrec 8220 15.4 5.531 5.666 17.005 17.467 qs_ot_get_derivative 99 11.5 0.001 0.001 16.786 16.851 rebuild_ks_matrix 110 8.3 0.000 0.001 15.274 15.316 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 15.274 15.315 init_scf_run 11 5.9 0.000 0.001 14.071 14.071 scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.070 14.071 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.815 13.855 mp_waitall_1 84994 16.7 11.472 13.436 11.472 13.436 dbcsr_mm_accdrv_process 11614 15.7 4.931 5.167 11.326 11.834 dbcsr_complete_redistribute 325 12.2 1.008 1.038 7.877 11.206 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.675 10.007 calculate_first_density_matrix 1 7.0 0.000 0.000 9.982 9.983 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.967 9.257 mp_alltoall_i22 605 13.7 5.600 9.008 5.600 9.008 qs_rho_update_rho_low 110 7.6 0.000 0.001 8.531 8.567 calculate_rho_elec 110 8.6 0.225 0.225 8.530 8.566 qs_ot_get_p 110 10.4 0.002 0.002 7.963 8.035 sum_up_and_integrate 110 10.3 0.002 0.002 8.000 8.014 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 6.914 8.001 integrate_v_rspace 110 11.3 0.003 0.003 7.972 7.986 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.313 7.916 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.055 7.723 apply_single 110 13.6 0.000 0.000 6.055 7.722 make_m2s 4110 13.4 0.043 0.044 7.144 7.707 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.656 7.660 make_images 4110 14.4 0.883 0.941 6.953 7.514 cp_fm_cholesky_invert 11 10.9 7.301 7.306 7.301 7.306 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.020 7.053 jit_kernel_multiply 8 15.0 6.201 6.463 6.201 6.463 calculate_dm_sparse 110 9.5 0.001 0.001 6.406 6.433 pw_transfer 1331 11.6 0.075 0.075 6.171 6.179 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 6.054 6.062 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.880 5.886 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.273 5.275 make_images_data 4110 15.4 0.045 0.048 4.030 5.094 fft_wrap_pw1pw2_140 451 13.1 1.278 1.282 5.073 5.082 acc_transpose_blocks 8220 15.4 0.041 0.041 4.711 4.919 hybrid_alltoall_any 4261 16.3 0.264 0.562 3.881 4.876 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.823 4.839 ot_diis_step 99 11.5 0.015 0.016 4.767 4.768 density_rs2pw 110 9.6 0.004 0.004 4.747 4.760 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.470 4.471 cp_fm_diag_elpa_base 48 14.0 3.875 4.126 4.467 4.467 fft3d_ps 1111 14.6 1.306 1.321 4.109 4.117 md_write_output 11 3.9 0.236 1.887 0.494 3.939 wfi_extrapolate 11 7.9 0.001 0.001 3.936 3.937 acc_transpose_blocks_kernels 8220 16.4 0.117 0.118 3.645 3.827 mp_sum_l 6594 12.7 2.286 3.806 2.286 3.806 grid_integrate_task_list 110 12.3 3.731 3.781 3.731 3.781 mp_sum_dm 438 4.9 3.289 3.752 3.289 3.752 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.718 3.719 jit_kernel_transpose 5 15.6 3.528 3.711 3.528 3.711 update_particle_set 20 4.0 0.000 0.000 3.229 3.690 md_output 10 3.0 0.000 0.000 0.431 3.426 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.295 3.330 cp_fm_cholesky_decompose 22 10.9 3.196 3.218 3.196 3.218 potential_pw2rs 110 12.3 0.021 0.021 3.198 3.206 multiply_cannon_sync_h2d 8220 15.4 3.136 3.179 3.136 3.179 mp_alltoall_d11v 2046 13.8 2.933 2.992 2.933 2.992 grid_collocate_task_list 110 9.6 2.710 2.738 2.710 2.738 mp_bcast_b_src 157 10.2 2.145 2.734 2.145 2.734 mp_alltoall_z22v 1111 16.6 2.549 2.563 2.549 2.563 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=120.581000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1285.909091, yerr=74.876206 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 630.734848E+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 1380255. 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 0.071 0.073 252.330 252.332 qs_mol_dyn_low 1 2.0 0.003 0.004 249.924 250.915 qs_forces 11 3.9 0.005 0.005 245.968 245.969 qs_energies 11 4.9 0.002 0.003 240.124 240.149 scf_env_do_scf 11 5.9 0.001 0.001 216.384 216.388 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 190.331 190.334 velocity_verlet 10 3.0 0.002 0.004 145.172 145.214 qs_scf_new_mos 116 7.6 0.001 0.001 142.591 142.917 qs_scf_loop_do_ot 116 8.6 0.001 0.001 142.590 142.916 dbcsr_multiply_generic 2485 12.5 0.179 0.182 140.500 142.229 ot_scf_mini 116 9.6 0.003 0.003 135.843 136.153 multiply_cannon 2485 13.5 0.239 0.249 113.609 116.330 multiply_cannon_loop 2485 14.5 2.410 2.482 110.888 113.751 ot_mini 116 10.6 0.001 0.001 75.101 75.386 qs_ot_get_derivative 116 11.6 0.001 0.001 50.056 50.340 multiply_cannon_multrec 59640 15.5 31.336 33.649 45.848 48.179 mp_waitall_1 264810 16.5 36.161 40.087 36.161 40.087 qs_ot_get_p 127 10.4 0.001 0.001 38.366 38.633 rebuild_ks_matrix 127 8.3 0.001 0.001 35.582 36.358 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 35.582 36.357 qs_ks_update_qs_env 127 7.6 0.001 0.001 32.002 32.700 qs_ot_p2m_diag 82 11.4 0.078 0.090 30.882 30.965 multiply_cannon_sync_h2d 59640 15.5 25.913 30.020 25.913 30.020 cp_dbcsr_syevd 82 12.4 0.005 0.005 27.834 27.837 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.935 27.320 apply_single 127 13.6 0.001 0.001 24.935 27.320 init_scf_loop 11 6.9 0.000 0.000 25.965 25.968 ot_diis_step 116 11.6 0.008 0.008 24.746 24.747 cp_fm_diag_elpa 82 13.4 0.000 0.000 24.024 24.059 cp_fm_diag_elpa_base 82 14.4 23.883 23.935 24.018 24.050 multiply_cannon_metrocomm3 59640 15.5 0.116 0.125 18.982 21.727 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 21.144 21.384 prepare_preconditioner 11 7.9 0.000 0.000 21.115 21.164 make_preconditioner 11 8.9 0.000 0.000 21.115 21.164 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.328 20.552 init_scf_run 11 5.9 0.000 0.002 19.361 19.362 scf_env_initial_rho_setup 11 6.9 0.000 0.001 19.361 19.361 make_m2s 4970 13.5 0.103 0.109 15.736 16.072 sum_up_and_integrate 127 10.3 0.002 0.004 15.984 16.005 integrate_v_rspace 127 11.3 0.004 0.004 15.926 15.948 make_images 4970 14.5 0.400 0.420 15.555 15.900 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.431 15.579 calculate_rho_elec 127 8.7 0.045 0.063 15.430 15.578 dbcsr_mm_accdrv_process 123452 16.2 4.673 4.883 14.082 15.061 cp_fm_cholesky_invert 11 10.9 12.379 12.389 12.379 12.389 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 11.550 12.317 multiply_cannon_metrocomm1 59640 15.5 0.093 0.097 8.436 12.249 calculate_dm_sparse 127 9.5 0.001 0.001 11.191 11.320 mp_sum_l 7884 12.9 9.907 11.311 9.907 11.311 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 10.369 10.381 wfi_extrapolate 11 7.9 0.001 0.001 9.917 9.917 density_rs2pw 127 9.7 0.006 0.007 9.098 9.709 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 9.363 9.495 calculate_first_density_matrix 1 7.0 0.000 0.001 9.251 9.260 pw_transfer 1535 11.6 0.075 0.087 8.868 9.115 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.667 8.918 jit_kernel_multiply 13 15.9 7.375 8.705 7.375 8.705 make_images_data 4970 15.5 0.066 0.072 7.611 8.546 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.232 8.363 grid_integrate_task_list 127 12.3 6.949 7.582 6.949 7.582 hybrid_alltoall_any 5155 16.4 0.291 2.243 6.504 7.540 fft3d_ps 1281 14.7 2.176 2.812 6.705 7.102 fft_wrap_pw1pw2_140 519 13.2 1.099 1.158 6.738 6.988 acc_transpose_blocks 59640 15.5 0.293 0.309 6.116 6.657 potential_pw2rs 127 12.3 0.009 0.010 6.423 6.541 cp_fm_cholesky_decompose 22 10.9 6.476 6.489 6.476 6.489 mp_alltoall_d11v 2401 14.1 4.804 6.239 4.804 6.239 grid_collocate_task_list 127 9.7 4.806 5.307 4.806 5.307 transfer_rs2pw 519 10.6 0.008 0.009 4.671 5.307 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 5.171 5.207 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=252.332000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.272727, yerr=6.716207 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/16/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 2.200017E+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 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 846.905344E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132588E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702167E+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 1473828901424 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 6438630. 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 0.016 0.032 245.474 245.475 qs_mol_dyn_low 1 2.0 0.003 0.006 239.715 240.516 qs_forces 11 3.9 0.004 0.005 235.240 235.242 qs_energies 11 4.9 0.002 0.003 228.158 228.170 scf_env_do_scf 11 5.9 0.001 0.001 204.504 204.514 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 164.395 164.398 velocity_verlet 10 3.0 0.001 0.002 143.662 143.741 dbcsr_multiply_generic 2529 12.6 0.192 0.198 116.985 118.175 qs_scf_new_mos 118 7.6 0.001 0.001 117.039 117.579 qs_scf_loop_do_ot 118 8.6 0.001 0.001 117.039 117.578 ot_scf_mini 118 9.6 0.004 0.004 112.107 112.702 multiply_cannon 2529 13.6 0.508 0.563 91.996 96.965 multiply_cannon_loop 2529 14.6 1.591 1.651 88.144 91.964 ot_mini 118 10.6 0.001 0.001 62.593 63.121 mp_waitall_1 216598 16.6 32.950 48.454 32.950 48.454 multiply_cannon_multrec 30348 15.6 21.265 25.753 36.866 41.638 qs_ot_get_derivative 118 11.6 0.001 0.002 40.312 40.903 init_scf_loop 11 6.9 0.000 0.000 39.999 40.001 prepare_preconditioner 11 7.9 0.000 0.000 35.434 35.502 make_preconditioner 11 8.9 0.000 0.000 35.434 35.502 rebuild_ks_matrix 129 8.3 0.001 0.001 34.855 35.450 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 34.854 35.449 multiply_cannon_metrocomm3 30348 15.6 0.098 0.102 21.539 34.984 make_full_inverse_cholesky 11 9.9 0.000 0.000 34.001 34.668 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.393 31.936 qs_ot_get_p 129 10.4 0.001 0.002 30.983 31.606 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 24.837 27.239 apply_single 129 13.6 0.001 0.001 24.837 27.239 qs_ot_p2m_diag 84 11.4 0.190 0.219 25.226 25.263 cp_dbcsr_syevd 84 12.4 0.006 0.006 23.765 23.770 ot_diis_step 118 11.6 0.015 0.015 22.102 22.104 cp_fm_cholesky_invert 11 10.9 20.401 20.416 20.401 20.416 multiply_cannon_sync_h2d 30348 15.6 18.213 20.157 18.213 20.157 cp_fm_diag_elpa 84 13.4 0.000 0.000 19.668 19.703 cp_fm_diag_elpa_base 84 14.4 19.321 19.489 19.661 19.690 init_scf_run 11 5.9 0.000 0.001 18.605 18.606 scf_env_initial_rho_setup 11 6.9 0.000 0.001 18.605 18.606 make_m2s 5058 13.6 0.090 0.095 16.359 18.143 make_images 5058 14.6 1.175 1.379 16.147 17.927 dbcsr_mm_accdrv_process 62758 16.2 7.024 9.311 15.047 16.204 sum_up_and_integrate 129 10.3 0.002 0.004 16.093 16.127 integrate_v_rspace 129 11.3 0.003 0.004 16.032 16.069 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.731 15.775 calculate_rho_elec 129 8.7 0.088 0.104 15.730 15.775 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 11.844 15.079 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 12.504 12.942 make_images_data 5058 15.6 0.067 0.076 9.523 11.674 multiply_cannon_metrocomm4 27819 15.6 0.106 0.119 3.875 10.807 mp_sum_l 8016 12.9 6.826 10.806 6.826 10.806 hybrid_alltoall_any 5245 16.5 0.356 1.547 8.033 10.768 mp_irecv_dv 70084 16.3 3.673 10.406 3.673 10.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 10.159 10.167 cp_fm_cholesky_decompose 22 10.9 9.893 9.974 9.893 9.974 density_rs2pw 129 9.7 0.007 0.008 9.320 9.830 pw_transfer 1559 11.6 0.086 0.099 9.677 9.787 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.451 9.567 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 9.161 9.311 calculate_first_density_matrix 1 7.0 0.000 0.001 9.227 9.235 wfi_extrapolate 11 7.9 0.001 0.001 9.176 9.176 calculate_dm_sparse 129 9.5 0.001 0.001 8.952 9.106 fft_wrap_pw1pw2_140 527 13.2 1.219 1.245 7.785 7.908 grid_integrate_task_list 129 12.3 7.189 7.692 7.189 7.692 fft3d_ps 1301 14.7 2.864 3.046 6.994 7.097 jit_kernel_multiply 12 15.9 4.988 7.031 4.988 7.031 potential_pw2rs 129 12.3 0.015 0.018 6.404 6.452 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.629 5.709 mp_bcast_b_src 212 11.1 5.247 5.634 5.247 5.634 mp_alltoall_d11v 2429 14.1 4.843 5.583 4.843 5.583 mp_allgather_i34 2529 14.6 2.366 5.507 2.366 5.507 grid_collocate_task_list 129 9.7 5.043 5.490 5.043 5.490 external_control 128 7.2 0.108 5.153 5.286 5.426 acc_transpose_blocks 30348 15.6 0.152 0.156 4.644 5.323 transfer_rs2pw 527 10.6 0.007 0.007 4.628 5.102 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=245.475000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=805.454545, yerr=4.418219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 954.925056E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58221. MP_Allreduce 11080 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.063 0.081 228.536 228.538 qs_mol_dyn_low 1 2.0 0.003 0.005 226.503 227.237 qs_forces 11 3.9 0.006 0.018 222.635 222.638 qs_energies 11 4.9 0.004 0.010 215.684 215.704 scf_env_do_scf 11 5.9 0.001 0.001 193.746 193.747 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 148.859 148.861 velocity_verlet 10 3.0 0.002 0.002 139.597 139.717 qs_scf_new_mos 116 7.6 0.001 0.001 103.847 104.271 qs_scf_loop_do_ot 116 8.6 0.001 0.001 103.846 104.270 dbcsr_multiply_generic 2485 12.5 0.181 0.186 99.620 101.960 ot_scf_mini 116 9.6 0.004 0.004 99.316 99.794 multiply_cannon 2485 13.5 0.503 0.525 74.002 78.429 multiply_cannon_loop 2485 14.5 1.122 1.189 70.287 75.699 ot_mini 116 10.6 0.001 0.001 54.277 54.800 mp_waitall_1 169034 16.6 33.048 46.779 33.048 46.779 init_scf_loop 11 6.9 0.002 0.011 44.762 44.763 prepare_preconditioner 11 7.9 0.000 0.001 40.453 40.519 make_preconditioner 11 8.9 0.001 0.004 40.453 40.519 make_full_inverse_cholesky 11 9.9 0.000 0.000 37.905 39.400 qs_ot_get_derivative 116 11.6 0.001 0.002 34.121 34.628 rebuild_ks_matrix 127 8.3 0.001 0.001 32.307 33.096 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 32.307 33.095 multiply_cannon_metrocomm3 19880 15.5 0.062 0.067 20.083 32.884 qs_ot_get_p 127 10.4 0.002 0.002 29.746 30.289 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.039 29.760 multiply_cannon_multrec 19880 15.5 12.840 15.944 26.036 29.434 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.781 24.628 apply_single 127 13.6 0.001 0.001 21.781 24.628 qs_ot_p2m_diag 82 11.4 0.262 0.269 24.435 24.537 cp_dbcsr_syevd 82 12.4 0.005 0.005 22.883 22.886 cp_fm_cholesky_invert 11 10.9 20.545 20.571 20.545 20.571 ot_diis_step 116 11.6 0.018 0.018 19.935 19.936 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.508 18.527 cp_fm_diag_elpa_base 82 14.4 17.990 18.235 18.504 18.523 make_m2s 4970 13.5 0.078 0.081 16.672 18.090 make_images 4970 14.5 1.138 1.231 16.443 17.862 init_scf_run 11 5.9 0.000 0.002 16.643 16.644 scf_env_initial_rho_setup 11 6.9 0.000 0.001 16.643 16.643 sum_up_and_integrate 127 10.3 0.002 0.003 15.863 15.887 integrate_v_rspace 127 11.3 0.004 0.005 15.804 15.828 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.490 15.666 calculate_rho_elec 127 8.7 0.129 0.143 15.489 15.665 multiply_cannon_sync_h2d 19880 15.5 13.303 14.943 13.303 14.943 dbcsr_mm_accdrv_process 41158 16.2 9.156 10.875 12.685 13.797 make_images_data 4970 15.5 0.061 0.070 10.083 12.024 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.086 11.459 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.644 11.230 hybrid_alltoall_any 5155 16.4 0.445 2.008 8.634 11.189 cp_fm_cholesky_decompose 22 10.9 10.442 10.482 10.442 10.482 mp_sum_l 7884 12.9 7.146 10.066 7.146 10.066 pw_transfer 1535 11.6 0.085 0.103 9.754 9.868 multiply_cannon_metrocomm4 17395 15.5 0.066 0.077 3.488 9.731 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.531 9.651 mp_irecv_dv 49801 16.2 3.362 9.464 3.362 9.464 density_rs2pw 127 9.7 0.006 0.006 8.641 8.972 calculate_dm_sparse 127 9.5 0.001 0.001 8.684 8.769 wfi_extrapolate 11 7.9 0.001 0.001 8.433 8.434 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.257 8.266 fft_wrap_pw1pw2_140 519 13.2 1.291 1.325 7.969 8.103 calculate_first_density_matrix 1 7.0 0.001 0.003 7.994 8.002 grid_integrate_task_list 127 12.3 7.217 7.718 7.217 7.718 cp_fm_upper_to_full 104 14.8 5.941 7.611 5.941 7.611 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.140 7.387 dbcsr_complete_redistribute 393 12.7 1.177 1.212 5.287 7.236 fft3d_ps 1281 14.7 2.749 2.984 6.928 7.011 potential_pw2rs 127 12.3 0.020 0.021 6.123 6.159 mp_alltoall_d11v 2401 14.1 5.358 5.958 5.358 5.958 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.835 5.776 mp_allgather_i34 2485 14.5 2.224 5.583 2.224 5.583 grid_collocate_task_list 127 9.7 5.114 5.460 5.114 5.460 mp_bcast_b_src 208 11.0 4.678 5.157 4.678 5.157 external_control 126 7.2 0.144 4.578 4.718 4.922 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.751 4.790 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.541 4.600 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=228.538000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=898.363636, yerr=10.047820 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 4.387043E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6024576 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.8 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.142088E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1152312 MPI messages size (bytes): total size 2.039354E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.769794E+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 321600 36333158400 131072 < size <= 4194304 721560 792041881600 4194304 < size <= 16777216 70800 669921260160 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57894. MP_Allreduce 11137 1080. MP_Sync 87 MP_Alltoall 1724 12509439. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.136 0.300 253.426 253.429 qs_mol_dyn_low 1 2.0 0.003 0.005 250.891 251.940 qs_forces 11 3.9 0.004 0.005 247.098 247.109 qs_energies 11 4.9 0.003 0.007 239.544 239.556 scf_env_do_scf 11 5.9 0.001 0.001 215.956 215.965 velocity_verlet 10 3.0 0.002 0.002 162.753 162.907 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 155.051 155.053 qs_scf_new_mos 118 7.6 0.001 0.001 108.750 109.081 qs_scf_loop_do_ot 118 8.6 0.001 0.001 108.749 109.080 ot_scf_mini 118 9.6 0.004 0.004 103.858 104.148 dbcsr_multiply_generic 2527 12.6 0.191 0.197 97.705 98.729 multiply_cannon 2527 13.6 0.542 0.584 68.100 71.297 multiply_cannon_loop 2527 14.6 1.871 1.933 63.369 65.942 init_scf_loop 11 6.9 0.002 0.008 60.730 60.733 prepare_preconditioner 11 7.9 0.000 0.000 56.328 56.366 make_preconditioner 11 8.9 0.000 0.003 56.328 56.366 make_full_inverse_cholesky 11 9.9 0.013 0.023 49.384 54.793 ot_mini 118 10.6 0.001 0.001 53.427 53.769 mp_waitall_1 149060 16.7 25.068 36.735 25.068 36.735 qs_ot_get_p 129 10.4 0.001 0.002 35.529 35.874 multiply_cannon_multrec 30324 15.6 13.295 18.657 30.868 35.868 qs_ot_get_derivative 118 11.6 0.002 0.002 32.796 33.094 rebuild_ks_matrix 129 8.3 0.001 0.001 31.963 32.368 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 31.962 32.368 qs_ot_p2m_diag 83 11.4 0.343 0.391 30.010 30.072 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.870 29.242 cp_dbcsr_syevd 83 12.4 0.005 0.005 28.113 28.117 make_m2s 5054 13.6 0.096 0.099 23.591 24.871 cp_fm_cholesky_invert 11 10.9 24.561 24.572 24.561 24.572 make_images 5054 14.6 1.964 2.174 23.279 24.560 cp_fm_diag_elpa 83 13.4 0.000 0.000 23.522 23.537 cp_fm_diag_elpa_base 83 14.4 22.299 22.715 23.510 23.525 multiply_cannon_metrocomm3 30324 15.6 0.050 0.053 10.055 20.615 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.874 20.583 apply_single 129 13.6 0.001 0.001 19.873 20.582 ot_diis_step 118 11.6 0.018 0.019 20.448 20.449 cp_fm_upper_to_full 105 14.8 12.251 18.177 12.251 18.177 dbcsr_mm_accdrv_process 62756 16.2 10.645 12.611 17.148 17.793 init_scf_run 11 5.9 0.000 0.002 17.242 17.242 scf_env_initial_rho_setup 11 6.9 0.001 0.002 17.241 17.242 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.174 16.367 calculate_rho_elec 129 8.7 0.174 0.190 16.174 16.366 sum_up_and_integrate 129 10.3 0.002 0.003 16.089 16.124 integrate_v_rspace 129 11.3 0.003 0.004 16.029 16.065 make_images_data 5054 15.6 0.066 0.074 12.995 15.496 dbcsr_complete_redistribute 395 12.7 1.506 1.633 10.527 14.599 hybrid_alltoall_any 5240 16.5 0.528 2.194 11.472 13.564 copy_fm_to_dbcsr 209 11.7 0.002 0.002 8.732 12.783 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 12.371 12.599 cp_fm_cholesky_decompose 22 10.9 12.176 12.323 12.176 12.323 multiply_cannon_sync_h2d 30324 15.6 10.363 11.538 10.363 11.538 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.921 10.872 pw_transfer 1559 11.6 0.087 0.101 10.223 10.296 mp_alltoall_i22 718 14.1 6.191 10.239 6.191 10.239 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.994 10.072 calculate_dm_sparse 129 9.5 0.001 0.001 9.107 9.187 density_rs2pw 129 9.7 0.006 0.006 8.835 9.152 wfi_extrapolate 11 7.9 0.001 0.001 8.972 8.973 fft_wrap_pw1pw2_140 527 13.2 1.458 1.497 8.447 8.541 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.385 8.440 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 7.966 8.120 calculate_first_density_matrix 1 7.0 0.001 0.002 8.008 8.023 grid_integrate_task_list 129 12.3 7.561 7.903 7.561 7.903 multiply_cannon_metrocomm4 25270 15.6 0.086 0.099 2.930 7.620 mp_irecv_dv 76685 16.2 2.777 7.341 2.777 7.341 fft3d_ps 1301 14.7 2.863 2.933 7.148 7.196 mp_alltoall_d11v 2423 14.1 6.519 7.144 6.519 7.144 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.004 7.127 jit_kernel_multiply 12 15.8 3.745 6.678 3.745 6.678 mp_bcast_b_src 211 11.0 5.586 6.432 5.586 6.432 potential_pw2rs 129 12.3 0.024 0.024 6.026 6.043 mp_sum_l 8010 12.9 4.146 5.989 4.146 5.989 grid_collocate_task_list 129 9.7 5.325 5.804 5.325 5.804 external_control 128 7.2 0.233 5.577 5.662 5.758 mp_allgather_i34 2527 14.6 2.826 5.453 2.826 5.453 acc_transpose_blocks 30324 15.6 0.153 0.158 4.938 5.418 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=253.429000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.545455, yerr=12.830104 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.565295E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 58359. MP_Allreduce 11055 1167. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.058 218.945 218.946 qs_mol_dyn_low 1 2.0 0.003 0.005 216.964 217.720 qs_forces 11 3.9 0.004 0.005 213.119 213.126 qs_energies 11 4.9 0.002 0.003 205.382 205.390 scf_env_do_scf 11 5.9 0.001 0.001 181.049 181.061 velocity_verlet 10 3.0 0.003 0.003 138.100 138.334 scf_env_do_scf_inner_loop 116 6.6 0.006 0.010 135.384 135.385 qs_scf_new_mos 116 7.6 0.001 0.001 90.999 91.117 qs_scf_loop_do_ot 116 8.6 0.001 0.001 90.998 91.116 dbcsr_multiply_generic 2485 12.5 0.182 0.193 86.311 87.006 ot_scf_mini 116 9.6 0.003 0.004 86.263 86.301 multiply_cannon 2485 13.5 0.558 0.587 64.495 68.501 multiply_cannon_loop 2485 14.5 0.805 0.853 60.505 62.451 init_scf_loop 11 6.9 0.000 0.000 45.484 45.486 ot_mini 116 10.6 0.001 0.001 44.770 44.847 prepare_preconditioner 11 7.9 0.000 0.000 41.349 41.380 make_preconditioner 11 8.9 0.000 0.000 41.349 41.380 make_full_inverse_cholesky 11 9.9 0.015 0.026 39.013 39.413 mp_waitall_1 124680 16.7 29.878 37.610 29.878 37.610 rebuild_ks_matrix 127 8.3 0.001 0.001 30.995 31.172 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 30.994 31.171 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.151 28.332 qs_ot_get_p 127 10.4 0.006 0.007 28.166 28.270 qs_ot_get_derivative 116 11.6 0.001 0.002 27.374 27.418 multiply_cannon_multrec 9940 15.5 10.577 15.513 22.813 26.531 cp_fm_cholesky_invert 11 10.9 24.429 24.441 24.429 24.441 qs_ot_p2m_diag 82 11.4 0.489 0.495 23.479 23.500 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 13.110 22.236 cp_dbcsr_syevd 82 12.4 0.005 0.006 21.923 21.925 make_m2s 4970 13.5 0.065 0.070 17.061 18.341 cp_fm_diag_elpa 82 13.4 0.000 0.000 18.085 18.092 cp_fm_diag_elpa_base 82 14.4 17.768 17.904 18.081 18.088 make_images 4970 14.5 2.141 2.564 16.758 18.040 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.355 17.596 apply_single 127 13.6 0.001 0.001 17.355 17.596 ot_diis_step 116 11.6 0.020 0.022 17.259 17.261 init_scf_run 11 5.9 0.000 0.001 17.253 17.254 scf_env_initial_rho_setup 11 6.9 0.000 0.001 17.253 17.254 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.825 15.857 calculate_rho_elec 127 8.7 0.254 0.264 15.824 15.856 sum_up_and_integrate 127 10.3 0.002 0.002 15.751 15.801 integrate_v_rspace 127 11.3 0.004 0.004 15.691 15.742 dbcsr_mm_accdrv_process 20590 16.1 4.531 7.109 11.895 13.214 make_images_data 4970 15.5 0.054 0.064 9.954 12.009 hybrid_alltoall_any 5155 16.4 0.836 3.748 9.407 11.280 multiply_cannon_sync_h2d 9940 15.5 10.686 11.104 10.686 11.104 cp_fm_cholesky_decompose 22 10.9 10.886 11.032 10.886 11.032 multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 6.846 10.949 pw_transfer 1535 11.6 0.085 0.093 10.712 10.772 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 10.490 10.556 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.953 9.993 calculate_dm_sparse 127 9.5 0.001 0.001 9.226 9.332 fft_wrap_pw1pw2_140 519 13.2 1.790 1.828 8.919 8.987 calculate_first_density_matrix 1 7.0 0.000 0.001 8.669 8.673 density_rs2pw 127 9.7 0.006 0.006 8.197 8.477 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.462 8.473 wfi_extrapolate 11 7.9 0.001 0.001 8.314 8.314 grid_integrate_task_list 127 12.3 7.678 8.113 7.678 8.113 fft3d_ps 1281 14.7 2.752 2.822 7.240 7.278 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.163 7.249 jit_kernel_multiply 12 15.5 4.840 6.793 4.840 6.793 mp_alltoall_d11v 2401 14.1 5.959 6.767 5.959 6.767 dbcsr_complete_redistribute 393 12.7 2.101 2.135 5.999 6.474 mp_allgather_i34 2485 14.5 2.195 6.147 2.195 6.147 grid_collocate_task_list 127 9.7 5.540 5.797 5.540 5.797 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.655 5.764 potential_pw2rs 127 12.3 0.026 0.026 5.587 5.620 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.316 5.317 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 5.240 5.274 mp_bcast_b_src 208 11.0 4.410 4.967 4.410 4.967 multiply_cannon_metrocomm4 7455 15.5 0.026 0.028 1.815 4.865 mp_irecv_dv 28618 15.9 1.777 4.783 1.777 4.783 external_control 126 7.2 0.283 4.527 4.622 4.758 acc_transpose_blocks 9940 15.5 0.052 0.053 4.109 4.593 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=218.946000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1487.181818, yerr=18.398706 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.172651E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3989 59322. MP_Allreduce 11050 1505. MP_Sync 86 MP_Alltoall 1700 36954339. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.105 0.112 336.177 336.180 qs_mol_dyn_low 1 2.0 0.003 0.005 333.884 334.725 qs_forces 11 3.9 0.004 0.004 329.988 329.991 qs_energies 11 4.9 0.003 0.003 320.752 320.763 scf_env_do_scf 11 5.9 0.001 0.001 290.177 290.183 velocity_verlet 10 3.0 0.005 0.005 233.168 233.636 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 159.149 159.152 init_scf_loop 11 6.9 0.000 0.000 130.708 130.713 prepare_preconditioner 11 7.9 0.000 0.000 125.588 125.607 make_preconditioner 11 8.9 0.000 0.000 125.588 125.607 make_full_inverse_cholesky 11 9.9 0.036 0.039 101.018 122.577 qs_scf_new_mos 116 7.6 0.001 0.001 103.464 103.508 qs_scf_loop_do_ot 116 8.6 0.001 0.001 103.463 103.507 ot_scf_mini 116 9.6 0.004 0.004 98.548 98.558 dbcsr_multiply_generic 2485 12.5 0.210 0.221 96.902 97.317 cp_fm_upper_to_full 104 14.8 52.549 76.158 52.549 76.158 multiply_cannon 2485 13.5 0.681 0.721 70.398 72.339 multiply_cannon_loop 2485 14.5 1.026 1.039 66.209 67.054 ot_mini 116 10.6 0.001 0.001 51.490 51.500 dbcsr_complete_redistribute 393 12.7 3.998 4.039 31.184 44.686 copy_fm_to_dbcsr 208 11.6 0.001 0.002 27.360 40.875 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 24.527 37.931 cp_fm_cholesky_invert 11 10.9 36.965 36.974 36.965 36.974 mp_waitall_1 102768 16.8 32.700 36.973 32.700 36.973 rebuild_ks_matrix 127 8.3 0.001 0.001 36.625 36.641 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 36.625 36.640 mp_alltoall_i22 712 14.1 22.150 35.576 22.150 35.576 qs_ks_update_qs_env 127 7.6 0.001 0.001 33.877 33.895 qs_ot_get_derivative 116 11.6 0.002 0.002 32.205 32.211 qs_ot_get_p 127 10.4 0.002 0.002 31.649 31.684 qs_ot_p2m_diag 82 11.4 0.868 0.873 27.126 27.145 cp_dbcsr_syevd 82 12.4 0.006 0.006 25.213 25.219 multiply_cannon_multrec 9940 15.5 10.858 13.682 24.266 24.897 make_m2s 4970 13.5 0.076 0.080 20.972 22.522 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 20.874 22.171 make_images 4970 14.5 3.035 3.222 20.493 22.049 cp_fm_diag_elpa 82 13.4 0.000 0.000 21.521 21.522 cp_fm_diag_elpa_base 82 14.4 16.852 18.638 21.514 21.515 init_scf_run 11 5.9 0.000 0.001 20.051 20.052 scf_env_initial_rho_setup 11 6.9 0.000 0.000 20.051 20.052 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.568 19.776 apply_single 127 13.6 0.001 0.001 19.568 19.775 ot_diis_step 116 11.6 0.021 0.022 19.260 19.261 qs_rho_update_rho_low 127 7.7 0.001 0.001 18.731 18.743 calculate_rho_elec 127 8.7 0.476 0.477 18.731 18.742 sum_up_and_integrate 127 10.3 0.002 0.002 18.181 18.276 integrate_v_rspace 127 11.3 0.004 0.004 18.119 18.214 dbcsr_mm_accdrv_process 20590 16.0 5.446 8.507 13.160 16.258 make_images_data 4970 15.5 0.063 0.069 12.204 15.022 hybrid_alltoall_any 5155 16.4 1.300 3.037 12.117 14.844 multiply_cannon_sync_h2d 9940 15.5 14.220 14.256 14.220 14.256 pw_transfer 1535 11.6 0.094 0.096 13.836 13.841 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 13.600 13.605 fft_wrap_pw1pw2_140 519 13.2 3.018 3.096 11.824 11.838 cp_fm_cholesky_decompose 22 10.9 11.440 11.499 11.440 11.499 mp_bcast_b_src 208 11.0 7.869 11.145 7.869 11.145 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.626 10.631 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 10.593 10.627 calculate_dm_sparse 127 9.5 0.001 0.001 9.991 10.062 calculate_first_density_matrix 1 7.0 0.000 0.001 9.920 9.921 wfi_extrapolate 11 7.9 0.001 0.001 9.824 9.824 density_rs2pw 127 9.7 0.006 0.006 9.292 9.356 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.989 9.344 mp_alltoall_d11v 2401 14.1 9.087 9.234 9.087 9.234 fft3d_ps 1281 14.7 2.833 2.842 8.887 8.947 grid_integrate_task_list 127 12.3 8.545 8.712 8.545 8.712 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.351 8.405 external_control 126 7.2 1.010 8.074 8.140 8.199 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 8.191 8.193 jit_kernel_multiply 10 15.3 6.025 7.171 6.025 7.171 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=336.180000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2902.909091, yerr=153.168033 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 1.259917E+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 0.138 0.144 90.076 90.077 qs_energies 1 2.0 0.000 0.000 88.676 88.689 ls_scf 1 3.0 0.000 0.000 87.780 87.794 dbcsr_multiply_generic 111 6.7 0.014 0.016 75.780 75.996 multiply_cannon 111 7.7 0.018 0.021 58.555 59.635 multiply_cannon_loop 111 8.7 0.227 0.242 55.097 56.311 ls_scf_main 1 4.0 0.000 0.000 53.141 53.141 density_matrix_trs4 2 5.0 0.002 0.003 47.045 47.151 ls_scf_init_scf 1 4.0 0.000 0.000 31.583 31.584 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.406 30.469 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.222 27.245 mp_waitall_1 11031 10.9 23.804 27.185 23.804 27.185 multiply_cannon_multrec 2664 9.7 8.167 8.863 16.007 17.858 multiply_cannon_sync_h2d 2664 9.7 13.556 15.131 13.556 15.131 make_m2s 222 7.7 0.009 0.010 13.083 13.668 make_images 222 8.7 0.100 0.110 13.061 13.647 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 10.247 13.186 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 6.232 9.749 dbcsr_mm_accdrv_process 4760 10.4 0.588 0.709 7.458 8.603 make_images_data 222 9.7 0.004 0.005 7.635 8.157 hybrid_alltoall_any 227 10.6 0.215 1.842 6.549 7.915 dbcsr_mm_accdrv_process_sort 4760 11.4 6.219 7.093 6.219 7.093 apply_matrix_preconditioner 6 5.3 0.000 0.000 6.159 6.298 calculate_norms 4752 9.8 5.523 6.214 5.523 6.214 mp_sum_l 887 5.1 3.610 5.254 3.610 5.254 arnoldi_extremal 4 6.8 0.000 0.000 3.666 3.698 arnoldi_normal_ev 4 7.8 0.001 0.003 3.666 3.698 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.064 3.619 mp_irecv_dv 6231 10.9 2.047 3.597 2.047 3.597 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.667 3.596 build_subspace 16 8.4 0.009 0.012 3.565 3.567 make_images_sizes 222 9.7 0.000 0.000 0.757 3.430 mp_alltoall_i44 222 10.7 0.757 3.429 0.757 3.429 ls_scf_post 1 4.0 0.000 0.000 3.057 3.070 compute_matrix_preconditioner 1 6.0 0.000 0.001 3.034 3.039 ls_scf_store_result 1 5.0 0.000 0.000 2.879 2.920 dbcsr_special_finalize 555 9.7 0.005 0.006 2.345 2.786 dbcsr_merge_single_wm 555 10.7 0.461 0.602 2.336 2.777 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.456 2.667 make_images_pack 222 9.7 2.198 2.613 2.199 2.615 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.398 2.495 dbcsr_sort_data 658 11.4 2.132 2.490 2.132 2.490 dbcsr_matrix_vector_mult_local 304 10.0 2.046 2.436 2.049 2.438 buffer_matrices_ensure_size 222 8.7 1.765 2.082 1.765 2.082 acc_transpose_blocks 2664 9.7 0.018 0.020 1.132 1.855 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.812 1.813 rebuild_ks_matrix 3 7.3 0.000 0.000 1.803 1.804 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.803 1.804 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=90.077000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 2.172490E+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 0.143 0.150 95.094 95.095 qs_energies 1 2.0 0.000 0.000 93.699 93.705 ls_scf 1 3.0 0.000 0.000 92.375 92.381 dbcsr_multiply_generic 111 6.7 0.015 0.016 77.680 78.037 multiply_cannon 111 7.7 0.027 0.040 55.321 59.663 multiply_cannon_loop 111 8.7 0.136 0.146 52.506 56.626 ls_scf_main 1 4.0 0.000 0.000 55.692 55.701 density_matrix_trs4 2 5.0 0.002 0.003 49.489 49.725 ls_scf_init_scf 1 4.0 0.000 0.000 32.988 32.989 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.781 31.880 mp_waitall_1 9105 10.9 22.335 31.801 22.335 31.801 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.248 28.261 multiply_cannon_multrec 1332 9.7 13.387 16.697 23.122 27.263 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.584 22.741 make_m2s 222 7.7 0.006 0.008 15.171 15.708 make_images 222 8.7 1.363 1.692 15.141 15.678 dbcsr_mm_accdrv_process 4041 10.4 0.593 1.135 9.327 10.877 dbcsr_mm_accdrv_process_sort 4041 11.4 8.411 9.921 8.411 9.921 make_images_data 222 9.7 0.004 0.004 8.780 9.614 hybrid_alltoall_any 227 10.6 0.541 2.538 8.150 9.478 mp_sum_l 887 5.1 5.743 8.787 5.743 8.787 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.208 7.791 mp_irecv_dv 3311 11.0 3.188 7.736 3.188 7.736 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.193 6.820 calculate_norms 2376 9.8 6.046 6.672 6.046 6.672 multiply_cannon_sync_h2d 1332 9.7 4.825 6.450 4.825 6.450 apply_matrix_preconditioner 6 5.3 0.000 0.000 6.212 6.434 arnoldi_extremal 4 6.8 0.000 0.000 5.048 5.067 arnoldi_normal_ev 4 7.8 0.001 0.005 5.048 5.067 build_subspace 16 8.4 0.014 0.020 4.782 4.785 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.591 3.782 ls_scf_post 1 4.0 0.000 0.000 3.695 3.700 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.317 3.543 ls_scf_store_result 1 5.0 0.000 0.000 3.427 3.513 dbcsr_matrix_vector_mult_local 304 10.0 2.777 3.275 2.779 3.277 mp_allgather_i34 111 8.7 0.808 3.105 0.808 3.105 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.660 2.745 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.408 2.414 dbcsr_data_new 4174 10.1 2.108 2.389 2.108 2.389 make_images_pack 222 9.7 1.818 2.131 1.821 2.133 dbcsr_sort_data 436 11.2 1.831 2.055 1.831 2.055 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=95.095000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 2.916983E+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 0.108 0.126 97.003 97.005 qs_energies 1 2.0 0.000 0.001 95.440 95.443 ls_scf 1 3.0 0.000 0.001 94.023 94.027 dbcsr_multiply_generic 111 6.7 0.017 0.022 77.517 77.904 multiply_cannon 111 7.7 0.033 0.104 54.187 58.038 ls_scf_main 1 4.0 0.000 0.002 57.151 57.156 multiply_cannon_loop 111 8.7 0.117 0.130 51.469 56.214 density_matrix_trs4 2 5.0 0.002 0.005 50.819 51.036 mp_waitall_1 7281 11.0 24.297 34.669 24.297 34.669 ls_scf_init_scf 1 4.0 0.000 0.001 33.180 33.184 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.938 32.036 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.692 28.707 multiply_cannon_multrec 888 9.7 12.686 15.471 21.728 25.444 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.891 24.579 make_m2s 222 7.7 0.006 0.007 16.048 16.712 make_images 222 8.7 1.581 1.843 16.010 16.672 make_images_data 222 9.7 0.004 0.004 9.101 10.247 dbcsr_mm_accdrv_process 3754 10.4 0.432 1.217 8.568 9.848 hybrid_alltoall_any 227 10.6 0.643 2.961 8.625 9.830 mp_sum_l 887 5.1 5.593 9.003 5.593 9.003 dbcsr_mm_accdrv_process_sort 3754 11.4 7.667 8.840 7.667 8.840 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.931 7.799 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.296 7.287 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.449 7.280 mp_irecv_dv 2335 11.1 2.435 7.231 2.435 7.231 multiply_cannon_sync_h2d 888 9.7 6.053 7.168 6.053 7.168 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.661 5.867 arnoldi_extremal 4 6.8 0.000 0.000 5.784 5.805 arnoldi_normal_ev 4 7.8 0.001 0.005 5.784 5.805 build_subspace 16 8.4 0.014 0.020 5.461 5.469 calculate_norms 1584 9.8 4.369 4.882 4.369 4.882 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.776 4.014 ls_scf_post 1 4.0 0.000 0.001 3.692 3.698 dbcsr_matrix_vector_mult_local 304 10.0 3.061 3.642 3.063 3.644 mp_allgather_i34 111 8.7 0.826 3.530 0.826 3.530 ls_scf_store_result 1 5.0 0.000 0.000 3.441 3.517 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.936 3.033 dbcsr_data_new 4116 9.9 2.110 2.465 2.110 2.465 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.340 2.347 make_images_sizes 222 9.7 0.000 0.000 1.172 2.296 mp_alltoall_i44 222 10.7 1.171 2.296 1.171 2.296 dbcsr_sort_data 325 11.1 1.833 2.169 1.833 2.169 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.961 1.965 rebuild_ks_matrix 3 7.3 0.000 0.000 1.943 1.946 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.943 1.946 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=97.005000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2286.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 3.389325E+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 0.070 0.079 101.720 101.721 qs_energies 1 2.0 0.000 0.000 100.323 100.329 ls_scf 1 3.0 0.000 0.000 98.673 98.678 dbcsr_multiply_generic 111 6.7 0.017 0.017 81.270 81.498 ls_scf_main 1 4.0 0.000 0.000 59.639 59.641 multiply_cannon 111 7.7 0.042 0.099 54.106 58.583 density_matrix_trs4 2 5.0 0.002 0.003 53.106 53.212 multiply_cannon_loop 111 8.7 0.154 0.169 49.078 51.688 ls_scf_init_scf 1 4.0 0.000 0.000 35.735 35.737 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.525 34.576 mp_waitall_1 6369 11.0 24.172 31.180 24.172 31.180 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 31.118 31.131 multiply_cannon_multrec 1332 9.7 14.164 17.176 22.539 24.810 make_m2s 222 7.7 0.007 0.008 21.162 22.599 make_images 222 8.7 3.128 3.589 21.112 22.551 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 10.387 18.453 make_images_data 222 9.7 0.004 0.004 11.790 13.248 hybrid_alltoall_any 227 10.6 0.797 3.717 11.060 12.781 dbcsr_mm_accdrv_process 3641 10.4 0.358 1.057 8.018 9.303 dbcsr_mm_accdrv_process_sort 3641 11.4 7.112 8.561 7.112 8.561 mp_sum_l 887 5.1 4.426 8.185 4.426 8.185 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.433 6.287 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.066 6.080 multiply_cannon_sync_h2d 1332 9.7 5.412 6.021 5.412 6.021 mp_irecv_dv 3229 10.9 2.040 5.996 2.040 5.996 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.823 5.978 arnoldi_extremal 4 6.8 0.000 0.000 5.930 5.943 arnoldi_normal_ev 4 7.8 0.001 0.005 5.930 5.943 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.501 5.668 build_subspace 16 8.4 0.014 0.021 5.585 5.596 calculate_norms 2376 9.8 4.185 4.575 4.185 4.575 mp_allgather_i34 111 8.7 2.146 4.427 2.146 4.427 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.823 4.244 dbcsr_matrix_vector_mult_local 304 10.0 3.248 3.748 3.250 3.750 dbcsr_sort_data 658 11.4 3.021 3.403 3.021 3.403 ls_scf_post 1 4.0 0.000 0.000 3.299 3.304 dbcsr_special_finalize 555 9.7 0.006 0.007 2.769 3.236 dbcsr_merge_single_wm 555 10.7 0.537 0.672 2.761 3.227 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.079 3.127 ls_scf_store_result 1 5.0 0.000 0.000 3.030 3.097 compute_matrix_preconditioner 1 6.0 0.001 0.001 2.543 2.550 dbcsr_data_release 10477 10.7 1.582 2.372 1.582 2.372 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=101.721000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2756.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 4.756193E+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 0.075 0.078 95.804 95.804 qs_energies 1 2.0 0.000 0.000 94.294 94.301 ls_scf 1 3.0 0.000 0.000 92.362 92.368 dbcsr_multiply_generic 111 6.7 0.017 0.018 73.118 73.279 multiply_cannon 111 7.7 0.072 0.132 54.246 57.721 ls_scf_main 1 4.0 0.000 0.000 57.313 57.313 multiply_cannon_loop 111 8.7 0.090 0.113 51.639 52.893 density_matrix_trs4 2 5.0 0.002 0.003 49.877 49.934 ls_scf_init_scf 1 4.0 0.000 0.000 31.663 31.664 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.435 30.465 mp_waitall_1 5436 11.0 25.277 29.009 25.277 29.009 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 27.568 27.576 multiply_cannon_multrec 444 9.7 13.707 16.180 21.297 24.267 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.073 16.077 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.548 15.708 make_m2s 222 7.7 0.005 0.005 13.743 14.686 make_images 222 8.7 2.036 2.474 13.676 14.618 hybrid_alltoall_any 227 10.6 0.802 3.845 8.264 9.920 make_images_data 222 9.7 0.003 0.004 8.473 9.762 dbcsr_mm_accdrv_process 3003 10.4 0.816 1.091 7.281 8.538 multiply_cannon_sync_h2d 444 9.7 6.654 8.055 6.654 8.055 dbcsr_mm_accdrv_process_sort 3003 11.4 6.421 7.519 6.421 7.519 arnoldi_extremal 4 6.8 0.000 0.000 6.141 6.150 arnoldi_normal_ev 4 7.8 0.002 0.006 6.141 6.150 build_subspace 16 8.4 0.015 0.019 5.746 5.759 mp_sum_l 887 5.1 3.185 5.499 3.185 5.499 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.163 5.424 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.311 4.553 dbcsr_matrix_vector_mult_local 304 10.0 3.781 4.263 3.783 4.265 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.529 3.899 mp_irecv_dv 1241 11.2 1.513 3.861 1.513 3.861 calculate_norms 792 9.8 3.596 3.760 3.596 3.760 mp_allgather_i34 111 8.7 1.176 3.741 1.176 3.741 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.117 3.685 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.508 3.551 make_images_sizes 222 9.7 0.000 0.000 0.891 3.403 mp_alltoall_i44 222 10.7 0.891 3.403 0.891 3.403 ls_scf_post 1 4.0 0.000 0.000 3.386 3.393 ls_scf_store_result 1 5.0 0.000 0.000 3.183 3.210 dbcsr_finalize 304 7.8 0.062 0.077 2.202 2.273 dbcsr_data_new 4608 9.7 1.807 2.233 1.807 2.233 dbcsr_merge_all 275 8.9 0.480 0.521 2.057 2.114 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.012 2.013 rebuild_ks_matrix 3 7.3 0.000 0.000 1.980 1.981 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.980 1.981 compute_matrix_preconditioner 1 6.0 0.001 0.002 1.952 1.957 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.916 1.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=95.804000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3763.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 8.851030E+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 0.114 0.118 112.297 112.298 qs_energies 1 2.0 0.000 0.000 110.175 110.181 ls_scf 1 3.0 0.000 0.000 107.151 107.157 dbcsr_multiply_generic 111 6.7 0.023 0.027 78.955 79.148 ls_scf_main 1 4.0 0.000 0.000 65.416 65.417 density_matrix_trs4 2 5.0 0.002 0.003 55.767 55.835 multiply_cannon 111 7.7 0.153 0.241 50.843 52.319 multiply_cannon_loop 111 8.7 0.099 0.103 47.807 49.577 ls_scf_init_scf 1 4.0 0.000 0.000 37.897 37.898 ls_scf_init_matrix_S 1 5.0 0.000 0.000 36.303 36.330 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 32.115 32.123 mp_waitall_1 4527 11.1 23.148 27.295 23.148 27.295 make_m2s 222 7.7 0.005 0.005 23.004 24.114 make_images 222 8.7 3.571 3.868 22.897 24.004 multiply_cannon_multrec 444 9.7 17.810 18.452 23.088 23.630 hybrid_alltoall_any 227 10.6 1.655 3.621 12.964 16.002 make_images_data 222 9.7 0.003 0.004 13.235 15.569 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.101 13.134 multiply_cannon_sync_h2d 444 9.7 8.800 8.849 8.800 8.849 arnoldi_extremal 4 6.8 0.000 0.000 8.432 8.444 arnoldi_normal_ev 4 7.8 0.003 0.009 8.432 8.444 build_subspace 16 8.4 0.025 0.035 7.873 7.885 apply_matrix_preconditioner 6 5.3 0.000 0.000 6.452 6.715 dbcsr_matrix_vector_mult 304 9.0 0.016 0.033 6.086 6.287 dbcsr_matrix_vector_mult_local 304 10.0 5.181 5.495 5.184 5.498 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.348 5.447 dbcsr_mm_accdrv_process 1814 10.4 0.743 1.055 5.092 5.313 dbcsr_mm_accdrv_process_sort 1814 11.4 4.123 4.259 4.123 4.259 mp_sum_l 887 5.1 2.719 4.167 2.719 4.167 make_images_sizes 222 9.7 0.000 0.000 1.644 4.072 mp_alltoall_i44 222 10.7 1.644 4.072 1.644 4.072 ls_scf_post 1 4.0 0.000 0.000 3.837 3.843 mp_allgather_i34 111 8.7 1.149 3.666 1.149 3.666 ls_scf_store_result 1 5.0 0.000 0.000 3.542 3.585 calculate_norms 792 9.8 3.223 3.269 3.223 3.269 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.176 dbcsr_complete_redistribute 5 7.6 1.442 1.509 2.855 3.018 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.993 2.993 dbcsr_merge_all 275 8.9 0.887 0.913 2.867 2.952 compute_matrix_preconditioner 1 6.0 0.002 0.002 2.727 2.735 matrix_ls_to_qs 2 6.0 0.000 0.000 2.460 2.632 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.509 2.510 dbcsr_sort_data 325 11.1 2.439 2.510 2.439 2.510 rebuild_ks_matrix 3 7.3 0.000 0.000 2.442 2.444 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.442 2.444 dbcsr_new_transposed 4 7.5 0.241 0.251 2.368 2.378 mp_alltoall_d11v 48 9.2 2.308 2.350 2.308 2.350 dbcsr_data_new 6591 9.6 1.850 2.332 1.850 2.332 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.603 2.325 dbcsr_frobenius_norm 74 6.6 2.057 2.139 2.220 2.262 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=112.298000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7025.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/113f45f1e20ca7051e33753af9624929131b7698_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 588.558336E+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 3960060. 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 0.121 0.177 336.801 336.813 qs_mol_dyn_low 1 2.0 0.003 0.007 333.784 334.626 qs_forces 5 3.8 0.005 0.070 331.737 331.740 qs_energies 5 4.8 0.006 0.027 328.029 328.070 scf_env_do_scf 5 5.8 0.000 0.001 304.985 304.990 scf_env_do_scf_inner_loop 105 6.6 0.003 0.012 259.195 259.207 qs_scf_new_mos 105 7.6 0.000 0.001 201.368 201.887 qs_scf_loop_do_ot 105 8.6 0.001 0.001 201.368 201.887 ot_scf_mini 105 9.6 0.003 0.004 190.685 190.955 dbcsr_multiply_generic 1445 12.2 0.127 0.135 156.144 157.705 multiply_cannon 1445 13.2 0.278 0.291 132.020 136.359 velocity_verlet 4 3.0 0.005 0.017 135.023 135.027 multiply_cannon_loop 1445 14.2 2.865 3.023 128.866 133.094 qs_ot_get_p 112 10.4 0.001 0.001 91.113 91.560 qs_ot_p2m_diag 40 11.0 0.020 0.030 77.661 77.765 cp_dbcsr_syevd 40 12.0 0.002 0.002 73.952 73.954 ot_mini 105 10.6 0.001 0.001 67.694 67.887 cp_fm_syevd 40 13.0 0.000 0.000 67.057 67.218 mp_waitall_1 488190 16.1 51.005 63.884 51.005 63.884 cp_fm_redistribute_end 40 14.0 30.617 61.066 30.629 61.075 cp_fm_syevd_base 40 14.0 30.420 60.871 30.420 60.871 multiply_cannon_metrocomm3 69360 15.2 0.199 0.211 35.130 52.712 multiply_cannon_multrec 69360 15.2 28.651 34.059 42.749 49.051 qs_ot_get_derivative 55 11.6 0.001 0.001 45.678 45.903 init_scf_loop 7 6.6 0.000 0.009 45.710 45.713 prepare_preconditioner 7 7.6 0.000 0.000 39.922 39.957 make_preconditioner 7 8.6 0.000 0.003 39.922 39.957 rebuild_ks_matrix 110 8.4 0.000 0.000 34.615 34.850 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.033 34.615 34.850 multiply_cannon_sync_h2d 69360 15.2 27.640 32.123 27.640 32.123 qs_ks_update_qs_env 112 7.6 0.001 0.001 31.743 31.964 make_full_inverse_cholesky 7 9.6 0.000 0.000 26.037 26.112 qs_rho_update_rho_low 110 7.6 0.001 0.001 25.396 25.822 calculate_rho_elec 110 8.6 0.029 0.032 25.395 25.821 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.308 23.543 apply_single 62 13.6 0.000 0.000 23.308 23.543 ot_new_cg_direction 55 11.6 0.001 0.001 21.268 21.271 init_scf_run 5 5.8 0.000 0.005 20.111 20.112 scf_env_initial_rho_setup 5 6.8 0.000 0.005 20.111 20.112 density_rs2pw 110 9.6 0.006 0.007 18.878 19.293 cp_fm_cholesky_invert 7 10.6 17.572 17.615 17.572 17.615 dbcsr_mm_accdrv_process 154766 15.8 6.175 6.431 13.974 17.049 qs_ot_get_orbitals 105 10.6 0.001 0.001 16.400 16.756 calculate_dm_sparse 110 9.5 0.000 0.001 16.321 16.638 multiply_cannon_metrocomm1 69360 15.2 0.094 0.102 7.447 16.601 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.997 16.137 mp_sum_l 4764 12.2 13.913 15.359 13.913 15.359 transfer_rs2pw 445 10.6 0.007 0.008 14.695 15.105 calculate_first_density_matrix 1 7.0 0.000 0.004 14.305 14.329 pw_transfer 1645 12.4 0.081 0.106 13.938 14.223 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 13.797 14.080 make_full_single_inverse 7 9.6 0.001 0.002 13.400 13.434 sum_up_and_integrate 60 10.3 0.001 0.003 12.895 12.912 integrate_v_rspace 60 11.3 0.002 0.003 12.878 12.895 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 12.128 12.246 check_diag 80 13.5 8.685 8.936 11.901 12.038 fft_wrap_pw1pw2_240 915 15.0 1.164 1.266 11.596 11.866 qs_vxc_create 110 10.4 0.002 0.004 11.432 11.504 acc_transpose_blocks 69360 15.2 0.354 0.372 9.846 11.430 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 10.605 10.623 make_m2s 2890 13.2 0.078 0.084 9.813 10.350 make_images 2890 14.2 0.241 0.262 9.707 10.245 jit_kernel_multiply 13 15.2 6.940 10.231 6.940 10.231 fft3d_pb 915 16.0 2.393 2.714 9.752 10.146 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.941 10.017 mp_sendrecv_dv 168740 12.6 8.702 8.921 8.702 8.921 transfer_rs2pw_30 110 11.6 1.246 1.315 8.214 8.859 acc_transpose_blocks_kernels 69360 16.2 0.844 0.886 7.063 8.663 potential_pw2rs 60 12.3 0.003 0.003 8.567 8.619 xc_rho_set_and_dset_create 110 12.4 0.076 0.102 7.847 8.115 jit_kernel_transpose 5 15.0 6.219 7.837 6.219 7.837 cp_fm_cholesky_decompose 14 10.2 7.816 7.826 7.816 7.826 xc_vxc_pw_create 60 11.3 0.038 0.053 7.705 7.775 mp_alltoall_z22v 2340 17.7 6.947 7.496 6.947 7.496 transfer_pw2rs 245 13.2 0.003 0.004 7.110 7.154 xc_pw_derive 510 13.4 0.006 0.007 6.997 7.070 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=336.813000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 113f45f1e20ca7051e33753af9624929131b7698 Summary: empty Status: OK