=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 27cc8e44f4d8c088fc66a98761d7bc19236bc7ef ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # 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: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/01 job id: 49364421 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/02 job id: 49364422 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/03 job id: 49364423 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/04 job id: 49364424 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/05 job id: 49364425 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/06 job id: 49364426 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/07 job id: 49364427 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/08 job id: 49364428 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/09 job id: 49364429 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/10 job id: 49364430 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/11 job id: 49364431 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/12 job id: 49364432 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/13 job id: 49364433 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/14 job id: 49364434 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/15 job id: 49364435 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/16 job id: 49364436 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/17 job id: 49364437 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/18 job id: 49364438 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/19 job id: 49364439 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/20 job id: 49364440 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/21 job id: 49364441 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/22 job id: 49364442 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/23 job id: 49364443 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/24 job id: 49364444 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/25 job id: 49364445 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/26 job id: 49364446 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/27 job id: 49364447 --- 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/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 0.048 0.072 132.850 132.851 farming_run 1 2.0 132.278 132.279 132.780 132.801 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.489670E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 114.503 114.503 qs_energies 1 2.0 0.000 0.000 114.315 114.318 mp2_main 1 3.0 0.000 0.000 112.269 112.272 mp2_gpw_main 1 4.0 0.045 0.062 111.277 111.280 mp2_ri_gpw_compute_in 1 5.0 0.172 0.175 92.661 92.775 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.516 54.642 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.163 40.919 45.705 get_2c_integrals 1 6.0 0.008 0.009 37.210 37.957 integrate_v_rspace 273 8.0 0.438 0.452 24.515 28.969 pw_transfer 6555 10.6 0.371 0.391 26.713 27.277 fft_wrap_pw1pw2 5465 11.4 0.044 0.048 25.335 25.730 grid_integrate_task_list 273 9.0 20.454 25.331 20.454 25.331 fft_wrap_pw1pw2_100 2178 12.4 1.111 1.312 22.888 23.279 compute_2c_integrals 1 7.0 0.002 0.003 19.402 19.421 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.610 19.125 mp2_eri_2c_integrate_gpw 1 9.0 2.378 2.431 18.607 19.121 rpa_ri_compute_en 1 5.0 0.019 0.022 18.483 18.547 cp_fm_cholesky_decompose 12 8.2 17.723 18.483 17.723 18.483 cholesky_decomp 1 7.0 0.000 0.000 16.650 17.408 fft3d_s 5443 13.4 16.093 16.292 16.116 16.315 ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.315 10.767 15.315 calculate_wavefunction 272 8.0 5.437 5.520 12.324 13.048 rpa_num_int 1 6.0 0.000 0.002 10.640 10.650 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.589 10.614 calc_mat_Q 8 8.0 0.000 0.000 9.466 9.575 contract_S_to_Q 8 9.0 0.000 0.000 8.885 8.994 calc_potential_gpw 544 9.5 0.005 0.005 8.217 8.734 parallel_gemm_fm 14 9.1 0.000 0.000 8.501 8.587 parallel_gemm_fm_cosma 14 10.1 8.501 8.587 8.501 8.587 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.084 8.426 potential_pw2rs 545 10.0 0.107 0.110 7.464 8.098 create_integ_mat 1 6.0 0.014 0.027 7.623 7.633 collocate_single_gaussian 272 10.0 0.039 0.042 7.342 7.622 array2fm 1 7.0 0.000 0.000 6.655 7.076 pw_scatter_s 2720 13.7 4.335 4.429 4.335 4.429 pw_gather_s 2722 13.2 3.401 3.762 3.401 3.762 array2fm_buffer_send 1 8.0 2.898 3.013 2.898 3.013 pw_poisson_solve 545 10.5 1.119 1.183 2.206 2.431 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.280451, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 0.022 0.037 420.881 420.883 farming_run 1 2.0 420.179 420.184 420.849 420.851 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.239335E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 217.204 217.205 qs_energies 1 2.0 0.000 0.000 216.966 216.973 scf_env_do_scf 1 3.0 0.000 0.000 115.138 115.139 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.246 114.253 rebuild_ks_matrix 4 6.0 0.000 0.000 114.245 114.252 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 114.245 114.252 hfx_ks_matrix 4 8.0 0.001 0.001 113.899 113.903 integrate_four_center 4 9.0 0.153 0.466 113.898 113.902 integrate_four_center_main 4 10.0 0.125 0.504 102.321 105.610 integrate_four_center_bin 267 11.0 102.196 105.479 102.196 105.479 mp2_main 1 3.0 0.000 0.000 101.540 101.546 mp2_gpw_main 1 4.0 0.053 0.080 100.690 100.700 init_scf_loop 1 4.0 0.000 0.000 97.269 97.269 mp2_ri_gpw_compute_in 1 5.0 0.069 0.079 73.945 75.005 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.739 54.795 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.166 41.421 46.537 integrate_v_rspace 95 8.0 0.396 0.572 27.882 32.836 pw_transfer 2240 10.6 0.143 0.162 29.523 29.998 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.527 28.995 ao_to_mo_and_store_B_mult_1 91 7.0 10.641 28.661 10.641 28.661 grid_integrate_task_list 95 9.0 23.305 28.475 23.305 28.475 mp2_ri_gpw_compute_en 1 5.0 0.056 0.065 26.581 28.250 fft_wrap_pw1pw2_100 730 12.4 1.300 1.508 26.279 26.675 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.846 1.895 24.853 24.861 get_2c_integrals 1 6.0 0.000 0.000 20.116 20.145 compute_2c_integrals 1 7.0 0.008 0.019 19.099 19.113 fft3d_s 1823 13.4 18.474 19.007 18.488 19.022 compute_2c_integrals_loop_lm 1 8.0 0.004 0.008 18.678 18.942 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.869 18.674 18.934 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.868 17.868 calculate_wavefunction 91 8.0 2.027 2.055 9.634 9.859 potential_pw2rs 186 10.0 0.033 0.035 8.451 9.120 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.574 8.799 9.109 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.186 8.555 local_gemm 172 8.0 8.244 8.551 8.244 8.551 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.519 7.822 8.280 calc_potential_gpw 182 9.5 0.002 0.002 7.899 8.143 collocate_single_gaussian 91 10.0 0.017 0.020 7.763 8.012 integrate_four_center_load 4 10.0 0.000 0.000 6.783 6.787 hfx_load_balance 1 11.0 0.000 0.000 6.783 6.787 mp2_ri_gpw_compute_en_ener 172 7.0 6.339 6.402 6.339 6.402 mp_sendrecv_dm3 2068 8.0 5.853 6.312 5.853 6.312 mp_sync 37 10.5 3.528 5.769 3.528 5.769 pw_gather_s 912 13.2 4.498 5.191 4.498 5.191 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.692014, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 455.434240E+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 592243. 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 0.012 0.036 48.659 48.661 qs_mol_dyn_low 1 2.0 0.003 0.003 48.423 48.436 qs_forces 11 3.9 0.002 0.003 48.140 48.142 qs_energies 11 4.9 0.002 0.002 46.689 46.696 scf_env_do_scf 11 5.9 0.000 0.001 40.755 40.755 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 38.730 38.731 dbcsr_multiply_generic 2286 12.5 0.094 0.100 29.274 29.696 qs_scf_new_mos 108 7.5 0.000 0.001 28.745 29.043 qs_scf_loop_do_ot 108 8.5 0.000 0.001 28.744 29.043 ot_scf_mini 108 9.5 0.002 0.002 27.272 27.474 multiply_cannon 2286 13.5 0.183 0.198 24.310 25.631 multiply_cannon_loop 2286 14.5 1.763 1.856 23.618 24.962 velocity_verlet 10 3.0 0.160 0.216 23.072 23.072 ot_mini 108 10.5 0.001 0.001 15.805 16.099 qs_ot_get_derivative 108 11.5 0.001 0.001 13.151 13.353 mp_waitall_1 245248 16.5 6.053 12.123 6.053 12.123 multiply_cannon_multrec 54864 15.5 3.990 6.098 7.936 11.441 multiply_cannon_metrocomm3 54864 15.5 0.076 0.082 4.475 11.251 rebuild_ks_matrix 119 8.3 0.000 0.000 7.870 8.016 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.870 8.016 qs_ot_get_p 119 10.4 0.001 0.001 7.321 7.573 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.947 7.078 multiply_cannon_sync_h2d 54864 15.5 5.527 6.037 5.527 6.037 dbcsr_mm_accdrv_process 76910 16.1 1.681 2.660 3.859 5.527 qs_ot_p2m_diag 50 11.0 0.004 0.006 4.966 4.997 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.315 4.774 mp_sum_l 7287 12.8 2.948 4.758 2.948 4.758 init_scf_run 11 5.9 0.000 0.001 4.663 4.663 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.663 4.663 sum_up_and_integrate 119 10.3 0.001 0.002 4.530 4.538 integrate_v_rspace 119 11.3 0.002 0.002 4.519 4.528 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.296 4.410 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.281 4.281 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.110 4.167 calculate_rho_elec 119 8.7 0.011 0.016 4.110 4.166 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.066 4.067 cp_fm_redistribute_end 50 14.0 2.075 4.038 2.083 4.042 cp_fm_diag_elpa_base 50 14.0 1.953 3.948 1.957 3.953 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.871 3.056 apply_single 119 13.6 0.000 0.000 2.871 3.056 calculate_dm_sparse 119 9.5 0.000 0.001 2.681 2.814 jit_kernel_multiply 13 15.8 2.118 2.786 2.118 2.786 acc_transpose_blocks 54864 15.5 0.216 0.239 2.106 2.608 calculate_first_density_matrix 1 7.0 0.000 0.000 2.547 2.552 ot_diis_step 108 11.5 0.006 0.006 2.528 2.529 density_rs2pw 119 9.7 0.004 0.004 2.245 2.338 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.261 2.263 grid_integrate_task_list 119 12.3 2.002 2.134 2.002 2.134 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.053 2.093 wfi_extrapolate 11 7.9 0.001 0.001 2.043 2.043 init_scf_loop 11 6.9 0.000 0.000 2.008 2.008 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.927 1.965 potential_pw2rs 119 12.3 0.004 0.004 1.897 1.912 pw_transfer 1439 11.6 0.051 0.057 1.716 1.795 make_m2s 4572 13.5 0.053 0.055 1.712 1.770 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.642 1.722 make_images 4572 14.5 0.133 0.139 1.631 1.687 mp_sum_d 4135 12.0 0.936 1.566 0.936 1.566 transfer_rs2pw 487 10.6 0.005 0.006 1.435 1.515 fft3d_ps 1201 14.6 0.369 0.477 1.357 1.435 grid_collocate_task_list 119 9.7 1.347 1.414 1.347 1.414 multiply_cannon_metrocomm1 54864 15.5 0.058 0.063 0.848 1.414 transfer_pw2rs 487 13.2 0.006 0.006 1.394 1.410 mp_waitany 12084 13.8 1.254 1.394 1.254 1.394 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.365 1.390 mp_alltoall_d11v 2130 13.8 1.247 1.378 1.247 1.378 fft_wrap_pw1pw2_140 487 13.2 0.140 0.154 1.274 1.354 acc_transpose_blocks_sync 164592 16.5 1.115 1.338 1.115 1.338 prepare_preconditioner 11 7.9 0.000 0.000 0.959 0.992 make_preconditioner 11 8.9 0.000 0.000 0.959 0.992 acc_transpose_blocks_kernels 54864 16.5 0.231 0.357 0.733 0.986 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.968 0.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=48.661000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=434.454545, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 490.749952E+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 1056136. 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 0.010 0.028 39.148 39.149 qs_mol_dyn_low 1 2.0 0.003 0.005 38.877 38.895 qs_forces 11 3.9 0.020 0.032 38.798 38.799 qs_energies 11 4.9 0.003 0.008 37.100 37.121 scf_env_do_scf 11 5.9 0.001 0.002 31.916 31.916 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 29.403 29.403 dbcsr_multiply_generic 2286 12.5 0.102 0.105 22.002 22.380 qs_scf_new_mos 108 7.5 0.001 0.001 20.689 20.919 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.689 20.918 ot_scf_mini 108 9.5 0.003 0.004 19.774 19.938 velocity_verlet 10 3.0 0.001 0.002 18.609 18.610 multiply_cannon 2286 13.5 0.206 0.213 16.798 18.297 multiply_cannon_loop 2286 14.5 1.192 1.255 15.626 17.175 ot_mini 108 10.5 0.001 0.001 12.181 12.412 mp_waitall_1 200699 16.5 5.532 10.718 5.532 10.718 qs_ot_get_derivative 108 11.5 0.001 0.002 9.818 9.984 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 3.976 9.432 multiply_cannon_multrec 27432 15.5 1.825 4.059 6.121 8.983 rebuild_ks_matrix 119 8.3 0.000 0.000 6.831 6.974 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 6.831 6.973 dbcsr_mm_accdrv_process 47894 16.0 3.477 5.630 4.218 6.281 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.015 6.144 qs_ot_get_p 119 10.4 0.001 0.001 4.673 4.896 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.662 4.578 mp_sum_l 7287 12.8 2.114 4.111 2.114 4.111 apply_preconditioner_dbcsr 119 12.6 0.000 0.003 3.069 4.068 apply_single 119 13.6 0.000 0.000 3.068 4.067 init_scf_run 11 5.9 0.000 0.001 3.907 3.908 scf_env_initial_rho_setup 11 6.9 0.001 0.003 3.907 3.908 sum_up_and_integrate 119 10.3 0.001 0.003 3.746 3.752 integrate_v_rspace 119 11.3 0.002 0.003 3.732 3.737 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.679 3.709 calculate_rho_elec 119 8.7 0.021 0.024 3.679 3.709 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.011 3.030 make_m2s 4572 13.5 0.052 0.053 2.636 2.980 make_images 4572 14.5 0.205 0.245 2.547 2.895 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.612 2.612 init_scf_loop 11 6.9 0.001 0.003 2.491 2.492 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.330 2.417 calculate_first_density_matrix 1 7.0 0.004 0.017 2.335 2.338 ot_diis_step 108 11.5 0.011 0.013 2.315 2.316 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.279 2.280 cp_fm_redistribute_end 50 14.0 1.155 2.253 1.158 2.255 jit_kernel_multiply 12 16.4 0.683 2.253 0.683 2.253 multiply_cannon_sync_h2d 27432 15.5 1.691 2.223 1.691 2.223 cp_fm_diag_elpa_base 50 14.0 1.065 2.162 1.093 2.203 calculate_dm_sparse 119 9.5 0.000 0.001 2.057 2.138 density_rs2pw 119 9.7 0.004 0.004 1.978 2.041 acc_transpose_blocks 27432 15.5 0.114 0.119 1.611 1.944 grid_integrate_task_list 119 12.3 1.844 1.944 1.844 1.944 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.919 1.925 pw_transfer 1439 11.6 0.064 0.068 1.866 1.902 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.775 1.812 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.670 1.708 prepare_preconditioner 11 7.9 0.000 0.000 1.577 1.603 make_preconditioner 11 8.9 0.001 0.004 1.577 1.603 make_images_data 4572 15.5 0.048 0.055 1.241 1.588 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.475 1.532 wfi_extrapolate 11 7.9 0.002 0.012 1.509 1.509 potential_pw2rs 119 12.3 0.006 0.006 1.490 1.497 hybrid_alltoall_any 4725 16.4 0.053 0.114 1.109 1.465 fft3d_ps 1201 14.6 0.517 0.572 1.412 1.441 fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.390 1.425 mp_alltoall_d11v 2130 13.8 1.224 1.372 1.224 1.372 grid_collocate_task_list 119 9.7 1.287 1.336 1.287 1.336 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.263 transfer_rs2pw 487 10.6 0.005 0.005 1.164 1.256 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.204 1.251 mp_sum_d 4135 12.0 0.609 1.087 0.609 1.087 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.002 1.020 mp_allgather_i34 2286 14.5 0.589 1.001 0.589 1.001 acc_transpose_blocks_sync 82296 16.5 0.817 0.948 0.817 0.948 transfer_pw2rs 487 13.2 0.004 0.005 0.942 0.947 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.876 0.889 acc_transpose_blocks_kernels 27432 16.5 0.188 0.274 0.655 0.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.149000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=467.727273, yerr=1.052349 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 524.660736E+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 1469155. 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 0.007 0.028 32.191 32.192 qs_mol_dyn_low 1 2.0 0.003 0.003 31.982 31.989 qs_forces 11 3.9 0.002 0.002 31.910 31.911 qs_energies 11 4.9 0.002 0.002 30.365 30.368 scf_env_do_scf 11 5.9 0.000 0.001 25.421 25.421 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.023 23.023 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.216 17.323 qs_scf_new_mos 108 7.5 0.001 0.001 15.412 15.436 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.412 15.435 velocity_verlet 10 3.0 0.001 0.002 15.095 15.097 ot_scf_mini 108 9.5 0.002 0.002 14.654 14.669 multiply_cannon 2286 13.5 0.192 0.198 13.922 14.663 multiply_cannon_loop 2286 14.5 0.860 0.933 13.127 13.895 ot_mini 108 10.5 0.001 0.001 9.105 9.117 qs_ot_get_derivative 108 11.5 0.001 0.001 7.604 7.618 multiply_cannon_multrec 18288 15.5 1.895 2.914 7.164 7.479 dbcsr_mm_accdrv_process 38222 16.0 5.094 6.040 5.178 6.105 rebuild_ks_matrix 119 8.3 0.000 0.001 5.936 5.954 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 5.935 5.953 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.224 5.240 mp_waitall_1 158411 16.6 2.618 3.838 2.618 3.838 init_scf_run 11 5.9 0.000 0.001 3.729 3.729 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.729 3.729 sum_up_and_integrate 119 10.3 0.001 0.001 3.533 3.539 integrate_v_rspace 119 11.3 0.002 0.003 3.520 3.527 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.869 3.487 qs_ot_get_p 119 10.4 0.001 0.001 3.309 3.335 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.215 3.220 calculate_rho_elec 119 8.7 0.031 0.031 3.215 3.220 calculate_first_density_matrix 1 7.0 0.000 0.000 2.513 2.513 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.495 2.500 init_scf_loop 11 6.9 0.000 0.000 2.382 2.383 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.042 2.359 apply_single 119 13.6 0.000 0.000 2.042 2.359 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.207 2.214 make_m2s 4572 13.5 0.044 0.045 1.819 1.964 calculate_dm_sparse 119 9.5 0.000 0.001 1.928 1.939 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.908 1.909 density_rs2pw 119 9.7 0.004 0.004 1.787 1.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.881 1.882 make_images 4572 14.5 0.192 0.204 1.734 1.879 grid_integrate_task_list 119 12.3 1.799 1.870 1.799 1.870 acc_transpose_blocks 18288 15.5 0.080 0.081 1.697 1.846 pw_transfer 1439 11.6 0.064 0.068 1.811 1.820 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.737 1.742 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.719 1.730 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.703 1.709 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.660 1.671 cp_fm_diag_elpa_base 50 14.0 1.637 1.652 1.659 1.669 prepare_preconditioner 11 7.9 0.000 0.000 1.640 1.643 make_preconditioner 11 8.9 0.000 0.000 1.640 1.643 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.500 1.580 ot_diis_step 108 11.5 0.011 0.012 1.483 1.483 mp_sum_l 7287 12.8 1.077 1.424 1.077 1.424 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.389 1.402 potential_pw2rs 119 12.3 0.008 0.009 1.331 1.334 grid_collocate_task_list 119 9.7 1.232 1.311 1.232 1.311 fft3d_ps 1201 14.6 0.525 0.545 1.289 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.267 1.273 wfi_extrapolate 11 7.9 0.001 0.001 1.165 1.165 multiply_cannon_sync_h2d 18288 15.5 1.027 1.158 1.027 1.158 transfer_rs2pw 487 10.6 0.005 0.005 0.972 1.088 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.963 0.964 make_images_data 4572 15.5 0.048 0.052 0.795 0.962 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.945 0.961 acc_transpose_blocks_kernels 18288 16.5 0.216 0.225 0.852 0.889 acc_transpose_blocks_sync 54864 16.5 0.747 0.879 0.747 0.879 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.689 0.868 transfer_pw2rs 487 13.2 0.004 0.004 0.813 0.816 mp_alltoall_d11v 2130 13.8 0.669 0.796 0.669 0.796 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.783 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.678 0.741 cp_fm_cholesky_invert 11 10.9 0.691 0.694 0.691 0.694 mp_alltoall_z22v 1201 16.6 0.613 0.672 0.613 0.672 jit_kernel_transpose 5 15.6 0.636 0.664 0.636 0.664 mp_waitany 9880 13.7 0.537 0.662 0.537 0.662 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.192000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=499.727273, yerr=1.354515 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 558.206976E+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 0.008 0.027 35.651 35.652 qs_mol_dyn_low 1 2.0 0.003 0.003 35.407 35.417 qs_forces 11 3.9 0.002 0.003 35.331 35.332 qs_energies 11 4.9 0.002 0.002 33.638 33.644 scf_env_do_scf 11 5.9 0.000 0.001 28.724 28.726 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.420 25.420 dbcsr_multiply_generic 2286 12.5 0.100 0.104 19.635 19.743 velocity_verlet 10 3.0 0.010 0.013 18.126 18.128 qs_scf_new_mos 108 7.5 0.001 0.001 17.507 17.560 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.506 17.560 ot_scf_mini 108 9.5 0.002 0.003 16.480 16.537 multiply_cannon 2286 13.5 0.217 0.223 16.002 16.310 multiply_cannon_loop 2286 14.5 1.545 1.645 15.060 15.367 ot_mini 108 10.5 0.001 0.001 10.162 10.226 multiply_cannon_multrec 27432 15.5 2.446 3.126 8.979 9.252 qs_ot_get_derivative 108 11.5 0.001 0.001 8.316 8.376 dbcsr_mm_accdrv_process 47916 15.9 6.006 7.697 6.433 7.758 rebuild_ks_matrix 119 8.3 0.000 0.000 6.230 6.278 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.230 6.278 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.518 5.560 init_scf_run 11 5.9 0.000 0.001 3.596 3.596 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.596 3.596 qs_ot_get_p 119 10.4 0.001 0.001 3.481 3.569 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.015 3.491 sum_up_and_integrate 119 10.3 0.001 0.001 3.422 3.430 integrate_v_rspace 119 11.3 0.003 0.003 3.411 3.419 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.266 3.314 calculate_rho_elec 119 8.7 0.040 0.046 3.266 3.313 init_scf_loop 11 6.9 0.000 0.000 3.286 3.286 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.173 2.645 apply_single 119 13.6 0.000 0.000 2.173 2.645 acc_transpose_blocks 27432 15.5 0.119 0.124 2.425 2.558 prepare_preconditioner 11 7.9 0.000 0.000 2.471 2.479 make_preconditioner 11 8.9 0.000 0.000 2.471 2.479 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.084 2.404 make_m2s 4572 13.5 0.054 0.055 2.200 2.329 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.293 2.323 calculate_first_density_matrix 1 7.0 0.000 0.000 2.233 2.235 make_images 4572 14.5 0.272 0.335 2.092 2.219 calculate_dm_sparse 119 9.5 0.000 0.000 2.136 2.186 mp_waitall_1 137007 16.6 1.587 2.144 1.587 2.144 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.109 2.118 grid_integrate_task_list 119 12.3 1.833 1.928 1.833 1.928 pw_transfer 1439 11.6 0.064 0.068 1.885 1.920 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.793 1.831 density_rs2pw 119 9.7 0.004 0.004 1.730 1.830 ot_diis_step 108 11.5 0.012 0.012 1.809 1.809 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.791 1.792 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.712 1.713 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.626 1.637 mp_sum_l 7287 12.8 1.000 1.624 1.000 1.624 acc_transpose_blocks_sync 82296 16.5 1.456 1.586 1.456 1.586 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.493 1.531 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.480 1.490 cp_fm_diag_elpa_base 50 14.0 1.447 1.462 1.478 1.487 fft3d_ps 1201 14.6 0.553 0.603 1.312 1.337 grid_collocate_task_list 119 9.7 1.249 1.332 1.249 1.332 wfi_extrapolate 11 7.9 0.001 0.001 1.311 1.311 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.277 1.292 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.247 potential_pw2rs 119 12.3 0.009 0.010 1.230 1.232 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.675 1.180 cp_fm_upper_to_full 72 14.2 0.809 1.147 0.809 1.147 jit_kernel_multiply 6 16.1 0.361 1.092 0.361 1.092 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.060 1.061 dbcsr_complete_redistribute 329 12.2 0.124 0.148 0.744 1.014 transfer_rs2pw 487 10.6 0.004 0.005 0.853 0.959 make_images_data 4572 15.5 0.048 0.052 0.812 0.943 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.688 0.888 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.877 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.821 0.831 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.550 0.818 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.801 0.805 mp_alltoall_d11v 2130 13.8 0.693 0.795 0.693 0.795 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.652000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.272727, yerr=2.956992 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 630.501376E+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 0.017 0.036 27.856 27.857 qs_mol_dyn_low 1 2.0 0.003 0.003 27.674 27.682 qs_forces 11 3.9 0.002 0.003 27.603 27.604 qs_energies 11 4.9 0.002 0.002 25.915 25.918 scf_env_do_scf 11 5.9 0.000 0.001 21.293 21.293 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 18.890 18.891 velocity_verlet 10 3.0 0.002 0.002 14.380 14.382 dbcsr_multiply_generic 2286 12.5 0.094 0.100 12.812 12.874 qs_scf_new_mos 108 7.5 0.001 0.001 11.464 11.488 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.463 11.488 multiply_cannon 2286 13.5 0.222 0.227 10.292 10.842 ot_scf_mini 108 9.5 0.002 0.002 10.754 10.776 multiply_cannon_loop 2286 14.5 0.641 0.673 9.382 9.566 ot_mini 108 10.5 0.001 0.001 6.188 6.217 multiply_cannon_multrec 9144 15.5 1.652 1.830 5.893 6.090 rebuild_ks_matrix 119 8.3 0.000 0.000 5.662 5.686 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.662 5.685 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.036 5.056 qs_ot_get_derivative 108 11.5 0.001 0.001 4.917 4.942 dbcsr_mm_accdrv_process 12550 15.8 3.687 4.155 4.133 4.214 sum_up_and_integrate 119 10.3 0.001 0.001 3.363 3.368 integrate_v_rspace 119 11.3 0.003 0.003 3.353 3.357 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.208 3.214 calculate_rho_elec 119 8.7 0.060 0.061 3.207 3.213 init_scf_run 11 5.9 0.000 0.001 3.185 3.186 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.185 3.185 qs_ot_get_p 119 10.4 0.001 0.001 2.707 2.742 init_scf_loop 11 6.9 0.000 0.000 2.383 2.385 calculate_first_density_matrix 1 7.0 0.000 0.000 2.077 2.079 pw_transfer 1439 11.6 0.065 0.067 1.918 1.927 grid_integrate_task_list 119 12.3 1.870 1.924 1.870 1.924 make_m2s 4572 13.5 0.033 0.034 1.745 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.825 1.835 make_images 4572 14.5 0.269 0.299 1.657 1.820 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.756 1.758 calculate_dm_sparse 119 9.5 0.000 0.000 1.739 1.758 mp_waitall_1 115863 16.7 1.267 1.733 1.267 1.733 density_rs2pw 119 9.7 0.003 0.004 1.640 1.714 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.679 1.699 prepare_preconditioner 11 7.9 0.000 0.000 1.674 1.677 make_preconditioner 11 8.9 0.000 0.000 1.674 1.677 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.563 1.591 fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.515 1.527 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.518 1.518 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.516 1.517 acc_transpose_blocks 9144 15.5 0.041 0.043 1.419 1.474 grid_collocate_task_list 119 9.7 1.297 1.401 1.297 1.401 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.357 1.367 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.313 1.325 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.254 1.262 cp_fm_diag_elpa_base 50 14.0 1.227 1.244 1.253 1.261 ot_diis_step 108 11.5 0.013 0.013 1.259 1.259 fft3d_ps 1201 14.6 0.556 0.568 1.239 1.250 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.205 1.245 apply_single 119 13.6 0.000 0.000 1.205 1.245 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.229 1.229 potential_pw2rs 119 12.3 0.010 0.011 1.181 1.183 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.125 1.129 wfi_extrapolate 11 7.9 0.001 0.001 1.057 1.058 jit_kernel_multiply 6 15.3 0.407 1.021 0.407 1.021 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.729 0.957 make_images_data 4572 15.5 0.042 0.046 0.752 0.925 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.925 cp_fm_cholesky_invert 11 10.9 0.829 0.832 0.829 0.832 transfer_rs2pw 487 10.6 0.004 0.004 0.741 0.816 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.806 0.816 acc_transpose_blocks_sync 27432 16.5 0.722 0.770 0.722 0.770 mp_alltoall_d11v 2130 13.8 0.695 0.754 0.695 0.754 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.747 0.750 qs_env_update_s_mstruct 11 6.9 0.013 0.015 0.680 0.723 mp_allgather_i34 2286 14.5 0.228 0.646 0.228 0.646 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.358 0.646 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.640 0.645 transfer_pw2rs 487 13.2 0.003 0.004 0.631 0.632 mp_alltoall_z22v 1201 16.6 0.557 0.588 0.557 0.588 qs_create_task_list 11 7.9 0.001 0.001 0.537 0.559 generate_qs_task_list 11 8.9 0.188 0.209 0.537 0.559 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.857000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=596.818182, yerr=5.589246 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 780.431360E+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 0.010 0.030 41.842 41.844 qs_mol_dyn_low 1 2.0 0.003 0.003 41.654 41.662 qs_forces 11 3.9 0.002 0.003 41.577 41.578 qs_energies 11 4.9 0.002 0.002 39.605 39.607 scf_env_do_scf 11 5.9 0.001 0.001 33.958 33.958 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.226 26.228 velocity_verlet 10 3.0 0.002 0.002 23.577 23.583 dbcsr_multiply_generic 2286 12.5 0.101 0.105 18.824 19.013 qs_scf_new_mos 108 7.5 0.001 0.001 17.048 17.145 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.047 17.145 ot_scf_mini 108 9.5 0.002 0.002 15.895 15.993 multiply_cannon 2286 13.5 0.297 0.303 14.997 15.912 multiply_cannon_loop 2286 14.5 0.874 0.884 13.763 14.705 ot_mini 108 10.5 0.001 0.001 9.732 9.845 multiply_cannon_multrec 9144 15.5 3.454 4.949 8.794 8.870 qs_ot_get_derivative 108 11.5 0.001 0.001 7.694 7.791 init_scf_loop 11 6.9 0.000 0.000 7.705 7.709 rebuild_ks_matrix 119 8.3 0.000 0.001 6.956 7.093 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.956 7.092 prepare_preconditioner 11 7.9 0.000 0.000 6.775 6.789 make_preconditioner 11 8.9 0.000 0.000 6.775 6.789 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.333 6.671 dbcsr_mm_accdrv_process 12550 15.8 4.609 6.484 5.207 6.565 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.269 6.393 cp_fm_upper_to_full 72 14.2 3.231 4.621 3.231 4.621 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.912 3.919 calculate_rho_elec 119 8.7 0.118 0.121 3.911 3.919 sum_up_and_integrate 119 10.3 0.001 0.001 3.690 3.696 integrate_v_rspace 119 11.3 0.003 0.004 3.679 3.685 init_scf_run 11 5.9 0.000 0.001 3.601 3.601 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.600 3.601 qs_ot_get_p 119 10.4 0.001 0.001 3.261 3.393 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.737 3.173 mp_waitall_1 94719 16.7 2.143 3.049 2.143 3.049 dbcsr_complete_redistribute 329 12.2 0.292 0.295 1.951 2.792 pw_transfer 1439 11.6 0.068 0.068 2.518 2.522 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.661 2.505 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.214 2.477 apply_single 119 13.6 0.000 0.000 2.214 2.477 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.421 2.425 make_m2s 4572 13.5 0.037 0.037 2.249 2.393 mp_alltoall_i22 627 13.8 1.460 2.289 1.460 2.289 make_images 4572 14.5 0.355 0.388 2.129 2.273 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.436 2.272 calculate_dm_sparse 119 9.5 0.000 0.000 2.220 2.238 calculate_first_density_matrix 1 7.0 0.000 0.000 2.183 2.184 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.302 2.146 grid_integrate_task_list 119 12.3 2.073 2.101 2.073 2.101 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.030 2.079 fft_wrap_pw1pw2_140 487 13.2 0.575 0.579 2.056 2.062 ot_diis_step 108 11.5 0.014 0.014 2.013 2.013 density_rs2pw 119 9.7 0.003 0.004 1.954 1.973 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.926 1.927 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.900 1.901 acc_transpose_blocks 9144 15.5 0.044 0.045 1.827 1.848 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.766 1.767 mp_sum_l 7287 12.8 1.030 1.664 1.030 1.664 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.609 1.619 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.573 1.574 grid_collocate_task_list 119 9.7 1.517 1.529 1.517 1.529 fft3d_ps 1201 14.6 0.593 0.603 1.519 1.522 cp_fm_cholesky_invert 11 10.9 1.376 1.379 1.376 1.379 wfi_extrapolate 11 7.9 0.001 0.001 1.358 1.358 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.303 1.321 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.300 1.300 cp_fm_diag_elpa_base 50 14.0 1.153 1.205 1.298 1.298 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.231 1.238 potential_pw2rs 119 12.3 0.014 0.015 1.226 1.227 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.008 1.211 acc_transpose_blocks_sync 27432 16.5 1.127 1.150 1.127 1.150 mp_alltoall_d11v 2130 13.8 1.098 1.137 1.098 1.137 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.095 1.110 make_images_data 4572 15.5 0.046 0.049 0.926 1.099 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.990 1.043 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.941 generate_qs_task_list 11 8.9 0.368 0.386 0.928 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.897 0.909 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.844000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=733.000000, yerr=14.497649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 503.734272E+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 1383689. 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 0.008 0.027 77.867 77.869 qs_mol_dyn_low 1 2.0 0.003 0.003 77.620 77.630 qs_forces 11 3.9 0.003 0.003 77.537 77.538 qs_energies 11 4.9 0.002 0.003 74.703 74.728 scf_env_do_scf 11 5.9 0.001 0.001 65.972 65.975 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 60.624 60.624 dbcsr_multiply_generic 2055 12.4 0.110 0.113 48.539 48.797 qs_scf_new_mos 99 7.5 0.000 0.001 43.900 44.044 qs_scf_loop_do_ot 99 8.5 0.001 0.001 43.900 44.043 multiply_cannon 2055 13.4 0.178 0.182 41.384 42.197 ot_scf_mini 99 9.5 0.002 0.002 41.631 41.688 multiply_cannon_loop 2055 14.4 1.759 1.797 40.471 41.305 velocity_verlet 10 3.0 0.001 0.002 40.513 40.513 ot_mini 99 10.5 0.001 0.001 24.474 24.550 multiply_cannon_multrec 49320 15.4 11.707 12.390 17.544 18.187 qs_ot_get_derivative 99 11.5 0.001 0.001 17.793 17.872 rebuild_ks_matrix 110 8.3 0.000 0.001 14.331 14.418 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.330 14.417 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.565 12.629 multiply_cannon_sync_h2d 49320 15.4 9.948 10.502 9.948 10.502 mp_waitall_1 220248 16.4 9.147 9.874 9.147 9.874 qs_ot_get_p 110 10.4 0.001 0.001 8.913 9.028 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.234 7.717 apply_single 110 13.6 0.000 0.001 7.233 7.717 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.340 6.884 sum_up_and_integrate 110 10.3 0.001 0.003 6.863 6.876 integrate_v_rspace 110 11.3 0.003 0.003 6.837 6.857 init_scf_run 11 5.9 0.000 0.001 6.702 6.702 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.702 6.702 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 5.600 6.604 ot_diis_step 99 11.5 0.006 0.006 6.562 6.563 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.133 6.273 calculate_rho_elec 110 8.6 0.020 0.024 6.132 6.272 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.037 6.051 dbcsr_mm_accdrv_process 87628 16.1 2.900 3.028 5.707 5.978 init_scf_loop 11 6.9 0.000 0.000 5.323 5.323 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.282 5.282 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.119 5.156 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.737 4.769 cp_fm_diag_elpa_base 48 14.0 4.725 4.756 4.736 4.768 wfi_extrapolate 11 7.9 0.001 0.001 3.975 3.975 make_m2s 4110 13.4 0.060 0.067 3.807 3.913 make_images 4110 14.4 0.177 0.189 3.712 3.824 calculate_dm_sparse 110 9.5 0.001 0.001 3.637 3.743 mp_sum_l 6594 12.7 2.879 3.640 2.879 3.640 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.525 3.529 density_rs2pw 110 9.6 0.004 0.005 3.207 3.405 grid_integrate_task_list 110 12.3 3.259 3.400 3.259 3.400 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.170 3.230 prepare_preconditioner 11 7.9 0.000 0.000 3.192 3.213 make_preconditioner 11 8.9 0.000 0.000 3.192 3.213 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.983 3.037 pw_transfer 1331 11.6 0.054 0.062 2.946 3.022 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.934 2.980 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.859 2.935 multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 1.805 2.923 calculate_first_density_matrix 1 7.0 0.000 0.001 2.621 2.634 acc_transpose_blocks 49320 15.4 0.207 0.215 2.480 2.551 fft_wrap_pw1pw2_140 451 13.1 0.391 0.431 2.468 2.549 jit_kernel_multiply 13 15.9 2.532 2.544 2.532 2.544 mp_alltoall_d11v 2046 13.8 1.984 2.496 1.984 2.496 potential_pw2rs 110 12.3 0.005 0.006 2.476 2.488 grid_collocate_task_list 110 9.6 2.153 2.266 2.153 2.266 fft3d_ps 1111 14.6 0.793 0.888 2.152 2.207 mp_waitany 14300 13.8 1.812 2.021 1.812 2.021 transfer_rs2pw 451 10.6 0.005 0.006 1.816 1.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.894 1.914 make_images_data 4110 15.4 0.044 0.047 1.742 1.882 hybrid_alltoall_any 4261 16.3 0.084 0.480 1.517 1.789 cp_fm_cholesky_invert 11 10.9 1.717 1.721 1.717 1.721 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.651 1.694 transfer_pw2rs 451 13.1 0.006 0.007 1.680 1.688 mp_sum_d 3889 11.9 1.172 1.658 1.172 1.658 rs_gather_matrices 110 12.3 0.109 0.123 1.037 1.559 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=77.869000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=479.090909, yerr=2.353123 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 596.070400E+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 2681421. 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 0.008 0.024 68.017 68.018 qs_mol_dyn_low 1 2.0 0.003 0.003 67.783 67.794 qs_forces 11 3.9 0.003 0.003 67.700 67.702 qs_energies 11 4.9 0.013 0.016 64.385 64.390 scf_env_do_scf 11 5.9 0.015 0.057 55.733 55.737 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.328 48.329 dbcsr_multiply_generic 2055 12.4 0.118 0.123 37.729 37.889 velocity_verlet 10 3.0 0.001 0.002 35.551 35.552 qs_scf_new_mos 99 7.5 0.001 0.001 32.681 32.838 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.680 32.837 multiply_cannon 2055 13.4 0.230 0.253 31.205 32.368 ot_scf_mini 99 9.5 0.003 0.003 31.019 31.162 multiply_cannon_loop 2055 14.4 1.160 1.182 29.933 30.791 ot_mini 99 10.5 0.001 0.001 18.215 18.359 multiply_cannon_multrec 24660 15.4 6.988 8.677 13.999 15.737 rebuild_ks_matrix 110 8.3 0.000 0.001 13.402 13.501 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.401 13.500 qs_ot_get_derivative 99 11.5 0.001 0.001 12.458 12.603 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.784 11.869 mp_waitall_1 176588 16.5 7.385 10.042 7.385 10.042 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.077 7.685 init_scf_loop 11 6.9 0.000 0.000 7.357 7.372 multiply_cannon_sync_h2d 24660 15.4 6.343 7.356 6.343 7.356 dbcsr_mm_accdrv_process 52282 16.1 5.434 6.360 6.842 7.140 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.433 7.089 apply_single 110 13.6 0.000 0.001 6.433 7.089 qs_ot_get_p 110 10.4 0.001 0.001 6.206 6.349 sum_up_and_integrate 110 10.3 0.001 0.002 6.281 6.295 init_scf_run 11 5.9 0.000 0.001 6.292 6.293 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.292 6.293 integrate_v_rspace 110 11.3 0.002 0.003 6.254 6.267 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.784 5.793 calculate_rho_elec 110 8.6 0.039 0.047 5.783 5.793 ot_diis_step 99 11.5 0.010 0.010 5.710 5.710 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.683 5.387 prepare_preconditioner 11 7.9 0.000 0.000 5.323 5.341 make_preconditioner 11 8.9 0.000 0.000 5.323 5.341 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.896 5.058 make_m2s 4110 13.4 0.057 0.059 4.177 4.642 make_images 4110 14.4 0.408 0.464 4.068 4.529 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.333 4.354 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.877 3.877 pw_transfer 1331 11.6 0.065 0.072 3.461 3.595 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.355 3.490 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.469 3.470 wfi_extrapolate 11 7.9 0.001 0.001 3.469 3.469 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.326 3.340 cp_fm_diag_elpa_base 48 14.0 3.280 3.307 3.323 3.338 grid_integrate_task_list 110 12.3 3.167 3.333 3.167 3.333 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.244 3.316 density_rs2pw 110 9.6 0.004 0.005 3.035 3.230 fft_wrap_pw1pw2_140 451 13.1 0.460 0.473 2.897 3.032 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.984 3.013 calculate_dm_sparse 110 9.5 0.001 0.001 2.961 2.991 make_images_data 4110 15.4 0.049 0.053 2.252 2.735 calculate_first_density_matrix 1 7.0 0.000 0.001 2.728 2.731 hybrid_alltoall_any 4261 16.3 0.106 0.453 1.972 2.723 fft3d_ps 1111 14.6 1.111 1.339 2.451 2.601 cp_fm_cholesky_invert 11 10.9 2.470 2.477 2.470 2.477 grid_collocate_task_list 110 9.6 2.172 2.331 2.172 2.331 mp_sum_l 6594 12.7 1.709 2.326 1.709 2.326 potential_pw2rs 110 12.3 0.009 0.009 2.170 2.177 acc_transpose_blocks 24660 15.4 0.116 0.120 1.967 2.004 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.945 1.964 mp_alltoall_d11v 2046 13.8 1.694 1.902 1.694 1.902 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.842 1.844 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.773 1.782 jit_kernel_multiply 9 16.4 1.043 1.755 1.043 1.755 multiply_cannon_metrocomm4 22605 15.4 0.080 0.083 0.794 1.624 mp_allgather_i34 2055 14.4 0.547 1.566 0.547 1.566 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.534 1.544 transfer_rs2pw 451 10.6 0.006 0.008 1.376 1.512 dbcsr_complete_redistribute 325 12.2 0.307 0.455 1.249 1.512 mp_irecv_dv 57340 16.2 0.663 1.500 0.663 1.500 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.389 1.500 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.018000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=563.818182, yerr=6.435953 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 669.577216E+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 0.016 0.047 59.394 59.398 qs_mol_dyn_low 1 2.0 0.003 0.004 59.036 59.062 qs_forces 11 3.9 0.003 0.003 58.952 58.954 qs_energies 11 4.9 0.004 0.022 55.798 55.802 scf_env_do_scf 11 5.9 0.001 0.001 47.467 47.468 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.153 39.153 velocity_verlet 10 3.0 0.001 0.002 31.998 31.999 dbcsr_multiply_generic 2055 12.4 0.110 0.115 28.551 28.808 qs_scf_new_mos 99 7.5 0.001 0.001 24.713 24.811 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.713 24.811 ot_scf_mini 99 9.5 0.002 0.003 23.468 23.571 multiply_cannon 2055 13.4 0.212 0.220 22.346 23.446 multiply_cannon_loop 2055 14.4 0.817 0.864 21.190 22.246 ot_mini 99 10.5 0.001 0.001 13.530 13.632 rebuild_ks_matrix 110 8.3 0.000 0.000 11.999 12.131 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.020 11.999 12.130 multiply_cannon_multrec 16440 15.4 3.697 5.036 9.862 11.146 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.556 10.671 mp_waitall_1 139946 16.5 6.585 9.953 6.585 9.953 qs_ot_get_derivative 99 11.5 0.001 0.001 9.137 9.240 init_scf_loop 11 6.9 0.001 0.006 8.282 8.283 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.200 7.456 prepare_preconditioner 11 7.9 0.000 0.001 6.546 6.562 make_preconditioner 11 8.9 0.000 0.002 6.546 6.562 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.894 6.244 sum_up_and_integrate 110 10.3 0.001 0.002 6.196 6.213 integrate_v_rspace 110 11.3 0.003 0.003 6.170 6.187 dbcsr_mm_accdrv_process 34862 16.1 5.289 5.723 6.010 6.155 init_scf_run 11 5.9 0.000 0.001 5.895 5.897 scf_env_initial_rho_setup 11 6.9 0.015 0.017 5.895 5.897 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.692 5.699 calculate_rho_elec 110 8.6 0.058 0.059 5.692 5.699 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.893 5.349 apply_single 110 13.6 0.000 0.000 4.892 5.349 qs_ot_get_p 110 10.4 0.001 0.001 5.154 5.289 make_m2s 4110 13.4 0.049 0.052 4.074 4.451 ot_diis_step 99 11.5 0.011 0.011 4.364 4.364 make_images 4110 14.4 0.398 0.526 3.959 4.333 multiply_cannon_sync_h2d 16440 15.4 3.263 3.851 3.263 3.851 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.129 3.771 qs_ot_p2m_diag 48 11.0 0.043 0.051 3.546 3.550 pw_transfer 1331 11.6 0.065 0.073 3.505 3.512 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.399 3.407 grid_integrate_task_list 110 12.3 3.206 3.386 3.206 3.386 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.181 3.182 density_rs2pw 110 9.6 0.004 0.005 2.913 3.147 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.119 3.127 fft_wrap_pw1pw2_140 451 13.1 0.579 0.587 2.959 2.971 wfi_extrapolate 11 7.9 0.001 0.001 2.924 2.924 calculate_first_density_matrix 1 7.0 0.007 0.059 2.839 2.841 make_images_data 4110 15.4 0.046 0.051 2.221 2.701 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.658 2.669 cp_fm_diag_elpa_base 48 14.0 2.592 2.623 2.656 2.667 hybrid_alltoall_any 4261 16.3 0.109 0.382 2.013 2.652 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.571 2.637 cp_fm_cholesky_invert 11 10.9 2.545 2.551 2.545 2.551 calculate_dm_sparse 110 9.5 0.001 0.001 2.514 2.540 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.393 2.453 multiply_cannon_metrocomm4 14385 15.4 0.049 0.054 0.874 2.450 grid_collocate_task_list 110 9.6 2.217 2.380 2.217 2.380 fft3d_ps 1111 14.6 1.090 1.102 2.341 2.352 mp_irecv_dv 48980 15.7 0.799 2.315 0.799 2.315 mp_sum_l 6594 12.7 1.520 2.134 1.520 2.134 potential_pw2rs 110 12.3 0.011 0.012 2.050 2.055 dbcsr_complete_redistribute 325 12.2 0.447 0.503 1.578 2.038 mp_alltoall_d11v 2046 13.8 1.755 2.011 1.755 2.011 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.996 1.998 cp_fm_upper_to_full 70 14.2 1.384 1.738 1.384 1.738 acc_transpose_blocks 16440 15.4 0.077 0.079 1.580 1.658 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.639 1.655 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.151 1.595 cp_fm_cholesky_decompose 22 10.9 1.516 1.532 1.516 1.532 jit_kernel_multiply 8 16.6 0.318 1.525 0.318 1.525 transfer_rs2pw 451 10.6 0.005 0.006 1.282 1.488 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.465 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.464 mp_allgather_i34 2055 14.4 0.462 1.411 0.462 1.411 mp_waitany 17072 13.8 1.169 1.410 1.169 1.410 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.258 1.269 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.398000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.545455, yerr=8.283210 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 730.656768E+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 0.009 0.028 64.850 64.852 qs_mol_dyn_low 1 2.0 0.003 0.003 64.582 64.592 qs_forces 11 3.9 0.003 0.003 64.501 64.503 qs_energies 11 4.9 0.002 0.002 61.132 61.136 scf_env_do_scf 11 5.9 0.000 0.001 52.977 52.980 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.538 41.539 velocity_verlet 10 3.0 0.002 0.002 36.768 36.770 dbcsr_multiply_generic 2055 12.4 0.116 0.123 30.390 30.594 qs_scf_new_mos 99 7.5 0.001 0.001 27.160 27.265 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.159 27.265 ot_scf_mini 99 9.5 0.002 0.003 25.477 25.579 multiply_cannon 2055 13.4 0.270 0.289 23.560 24.469 multiply_cannon_loop 2055 14.4 1.432 1.472 22.118 22.730 ot_mini 99 10.5 0.001 0.001 14.692 14.814 multiply_cannon_multrec 24660 15.4 4.068 6.777 12.963 14.107 rebuild_ks_matrix 110 8.3 0.000 0.000 11.810 11.917 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.810 11.917 init_scf_loop 11 6.9 0.000 0.000 11.400 11.400 qs_ot_get_derivative 99 11.5 0.001 0.001 10.523 10.625 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.428 10.522 prepare_preconditioner 11 7.9 0.000 0.000 9.685 9.698 make_preconditioner 11 8.9 0.000 0.000 9.685 9.698 dbcsr_mm_accdrv_process 52304 16.0 7.696 9.043 8.738 9.659 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.914 9.364 sum_up_and_integrate 110 10.3 0.001 0.002 6.153 6.168 integrate_v_rspace 110 11.3 0.003 0.003 6.127 6.141 mp_waitall_1 121746 16.5 3.997 5.949 3.997 5.949 qs_ot_get_p 110 10.4 0.001 0.001 5.698 5.846 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.728 5.739 calculate_rho_elec 110 8.6 0.078 0.081 5.728 5.739 make_m2s 4110 13.4 0.059 0.061 5.245 5.606 make_images 4110 14.4 0.578 0.701 5.104 5.462 init_scf_run 11 5.9 0.000 0.001 5.420 5.421 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.420 5.420 cp_fm_upper_to_full 70 14.2 3.325 4.833 3.325 4.833 ot_diis_step 99 11.5 0.011 0.011 4.130 4.130 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.040 4.129 apply_single 110 13.6 0.000 0.000 4.040 4.129 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.868 3.884 dbcsr_complete_redistribute 325 12.2 0.423 0.464 2.643 3.765 pw_transfer 1331 11.6 0.065 0.073 3.585 3.618 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.479 3.514 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.472 3.513 grid_integrate_task_list 110 12.3 3.295 3.439 3.295 3.439 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.336 3.395 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.304 3.304 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.109 3.225 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.355 3.182 fft_wrap_pw1pw2_140 451 13.1 0.610 0.632 3.006 3.046 calculate_dm_sparse 110 9.5 0.001 0.001 2.975 3.006 density_rs2pw 110 9.6 0.004 0.004 2.861 3.004 wfi_extrapolate 11 7.9 0.001 0.001 2.943 2.943 hybrid_alltoall_any 4261 16.3 0.122 0.463 2.205 2.887 make_images_data 4110 15.4 0.049 0.053 2.536 2.883 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.762 2.855 mp_alltoall_i22 605 13.7 1.641 2.834 1.641 2.834 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.792 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.777 2.787 cp_fm_diag_elpa_base 48 14.0 2.630 2.688 2.774 2.784 multiply_cannon_sync_h2d 24660 15.4 2.369 2.577 2.369 2.577 cp_fm_cholesky_invert 11 10.9 2.569 2.576 2.569 2.576 acc_transpose_blocks 24660 15.4 0.114 0.116 2.444 2.536 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.438 2.478 grid_collocate_task_list 110 9.6 2.268 2.432 2.268 2.432 calculate_first_density_matrix 1 7.0 0.000 0.000 2.384 2.386 fft3d_ps 1111 14.6 1.085 1.116 2.361 2.379 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.246 2.248 potential_pw2rs 110 12.3 0.013 0.014 1.975 1.979 mp_alltoall_d11v 2046 13.8 1.708 1.906 1.708 1.906 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.831 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.708 cp_fm_cholesky_decompose 22 10.9 1.598 1.642 1.598 1.642 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.622 1.633 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.550 acc_transpose_blocks_sync 73980 16.4 1.434 1.523 1.434 1.523 mp_sum_l 6594 12.7 0.894 1.464 0.894 1.464 multiply_cannon_metrocomm4 20550 15.4 0.062 0.065 0.865 1.440 jit_kernel_multiply 8 15.7 0.698 1.430 0.698 1.430 mp_allgather_i34 2055 14.4 0.501 1.404 0.501 1.404 mp_irecv_dv 62702 16.1 0.760 1.359 0.760 1.359 transfer_rs2pw 451 10.6 0.005 0.006 1.164 1.336 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.852000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.636364, yerr=6.299679 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 851.927040E+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 0.009 0.030 54.571 54.572 qs_mol_dyn_low 1 2.0 0.003 0.003 54.282 54.292 qs_forces 11 3.9 0.003 0.003 54.203 54.204 qs_energies 11 4.9 0.001 0.002 50.588 50.593 scf_env_do_scf 11 5.9 0.000 0.001 42.461 42.461 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 34.860 34.861 velocity_verlet 10 3.0 0.001 0.002 30.835 30.838 dbcsr_multiply_generic 2055 12.4 0.106 0.110 23.046 23.287 qs_scf_new_mos 99 7.5 0.001 0.001 20.519 20.592 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.518 20.591 ot_scf_mini 99 9.5 0.002 0.002 19.280 19.330 multiply_cannon 2055 13.4 0.239 0.252 17.591 18.654 multiply_cannon_loop 2055 14.4 0.599 0.616 16.376 16.781 rebuild_ks_matrix 110 8.3 0.000 0.000 11.465 11.529 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.464 11.529 ot_mini 99 10.5 0.001 0.001 10.738 10.787 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.199 10.257 multiply_cannon_multrec 8220 15.4 3.148 4.721 7.518 8.715 mp_waitall_1 103326 16.6 5.833 7.612 5.833 7.612 init_scf_loop 11 6.9 0.000 0.000 7.554 7.556 qs_ot_get_derivative 99 11.5 0.001 0.001 6.972 7.020 sum_up_and_integrate 110 10.3 0.001 0.002 6.127 6.139 integrate_v_rspace 110 11.3 0.003 0.004 6.100 6.113 prepare_preconditioner 11 7.9 0.000 0.000 5.918 5.925 make_preconditioner 11 8.9 0.000 0.000 5.918 5.925 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.903 5.917 calculate_rho_elec 110 8.6 0.114 0.114 5.903 5.917 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.498 5.573 dbcsr_mm_accdrv_process 17442 15.9 3.034 4.063 4.229 5.132 init_scf_run 11 5.9 0.000 0.001 5.006 5.006 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.006 5.006 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.145 4.810 qs_ot_get_p 110 10.4 0.001 0.001 4.616 4.676 make_m2s 4110 13.4 0.038 0.040 4.109 4.311 make_images 4110 14.4 0.648 0.711 3.979 4.176 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.795 3.840 apply_single 110 13.6 0.000 0.000 3.795 3.840 pw_transfer 1331 11.6 0.065 0.070 3.789 3.803 ot_diis_step 99 11.5 0.012 0.012 3.743 3.743 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.682 3.700 grid_integrate_task_list 110 12.3 3.362 3.580 3.362 3.580 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.273 3.277 fft_wrap_pw1pw2_140 451 13.1 0.777 0.789 3.194 3.224 density_rs2pw 110 9.6 0.004 0.004 2.869 3.057 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.939 2.940 cp_fm_cholesky_invert 11 10.9 2.826 2.829 2.826 2.829 wfi_extrapolate 11 7.9 0.001 0.001 2.671 2.671 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.669 2.670 hybrid_alltoall_any 4261 16.3 0.200 0.849 2.193 2.576 grid_collocate_task_list 110 9.6 2.363 2.512 2.363 2.512 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.495 2.497 calculate_dm_sparse 110 9.5 0.001 0.001 2.449 2.491 multiply_cannon_sync_h2d 8220 15.4 2.352 2.487 2.352 2.487 make_images_data 4110 15.4 0.041 0.047 2.173 2.433 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.373 2.380 cp_fm_diag_elpa_base 48 14.0 2.319 2.339 2.371 2.379 fft3d_ps 1111 14.6 1.137 1.191 2.348 2.377 calculate_first_density_matrix 1 7.0 0.000 0.000 2.240 2.243 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.127 2.157 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.981 2.024 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 1.992 mp_alltoall_d11v 2046 13.8 1.724 1.955 1.724 1.955 potential_pw2rs 110 12.3 0.015 0.016 1.940 1.942 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.879 1.905 cp_fm_cholesky_decompose 22 10.9 1.648 1.677 1.648 1.677 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.498 1.607 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.592 1.598 dbcsr_complete_redistribute 325 12.2 0.569 0.603 1.430 1.524 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.414 1.428 mp_allgather_i34 2055 14.4 0.387 1.411 0.387 1.411 acc_transpose_blocks 8220 15.4 0.039 0.041 1.358 1.379 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.707 1.341 qs_create_task_list 11 7.9 0.000 0.001 1.214 1.311 generate_qs_task_list 11 8.9 0.375 0.448 1.213 1.310 multiply_cannon_metrocomm4 6165 15.4 0.019 0.021 0.482 1.290 transfer_rs2pw 451 10.6 0.005 0.005 1.092 1.258 mp_irecv_dv 24056 15.7 0.455 1.246 0.455 1.246 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.200 1.238 mp_waitany 9240 13.8 1.048 1.236 1.048 1.236 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.572000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=803.818182, yerr=9.494670 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 1.392382E+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 0.013 0.033 86.024 86.026 qs_mol_dyn_low 1 2.0 0.003 0.003 85.724 85.735 qs_forces 11 3.9 0.005 0.006 85.642 85.643 qs_energies 11 4.9 0.002 0.002 81.556 81.558 scf_env_do_scf 11 5.9 0.000 0.001 71.580 71.580 velocity_verlet 10 3.0 0.005 0.005 54.907 54.913 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.707 43.708 dbcsr_multiply_generic 2055 12.4 0.120 0.126 29.488 29.530 init_scf_loop 11 6.9 0.000 0.000 27.803 27.805 qs_scf_new_mos 99 7.5 0.001 0.001 26.651 26.679 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.650 26.679 prepare_preconditioner 11 7.9 0.000 0.000 25.801 25.807 make_preconditioner 11 8.9 0.000 0.000 25.801 25.807 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.124 25.275 ot_scf_mini 99 9.5 0.002 0.002 24.853 24.879 multiply_cannon 2055 13.4 0.335 0.360 22.330 23.014 multiply_cannon_loop 2055 14.4 0.834 0.845 20.562 21.016 cp_fm_upper_to_full 70 14.2 12.618 18.016 12.618 18.016 ot_mini 99 10.5 0.001 0.001 14.070 14.099 rebuild_ks_matrix 110 8.3 0.000 0.001 13.499 13.541 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.498 13.540 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.247 12.285 dbcsr_complete_redistribute 325 12.2 1.040 1.077 7.235 10.295 multiply_cannon_multrec 8220 15.4 4.045 4.195 9.705 9.825 qs_ot_get_derivative 99 11.5 0.001 0.001 9.401 9.429 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.218 9.269 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.661 8.689 mp_waitall_1 84994 16.7 7.587 8.331 7.587 8.331 mp_alltoall_i22 605 13.7 5.272 8.331 5.272 8.331 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.958 6.993 calculate_rho_elec 110 8.6 0.225 0.225 6.957 6.992 sum_up_and_integrate 110 10.3 0.002 0.002 6.625 6.640 integrate_v_rspace 110 11.3 0.004 0.004 6.597 6.612 make_m2s 4110 13.4 0.043 0.044 5.458 5.941 make_images 4110 14.4 0.880 0.921 5.271 5.753 dbcsr_mm_accdrv_process 11614 15.7 3.853 4.125 5.512 5.733 init_scf_run 11 5.9 0.000 0.001 5.655 5.655 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.655 5.655 qs_ot_get_p 110 10.4 0.001 0.001 5.458 5.494 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.814 5.300 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.809 5.248 apply_single 110 13.6 0.000 0.000 4.809 5.248 cp_fm_cholesky_invert 11 10.9 5.061 5.065 5.061 5.065 pw_transfer 1331 11.6 0.074 0.074 4.832 4.840 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.716 4.724 ot_diis_step 99 11.5 0.015 0.015 4.647 4.647 fft_wrap_pw1pw2_140 451 13.1 1.279 1.284 4.135 4.142 qs_ot_p2m_diag 48 11.0 0.150 0.155 3.927 3.935 grid_integrate_task_list 110 12.3 3.670 3.729 3.670 3.729 qs_energies_init_hamiltonians 11 5.9 0.003 0.003 3.719 3.719 hybrid_alltoall_any 4261 16.3 0.262 0.561 2.941 3.680 make_images_data 4110 15.4 0.045 0.048 2.947 3.556 density_rs2pw 110 9.6 0.004 0.004 3.437 3.453 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.977 3.431 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.414 3.414 wfi_extrapolate 11 7.9 0.001 0.001 3.281 3.281 calculate_dm_sparse 110 9.5 0.001 0.001 3.157 3.183 multiply_cannon_sync_h2d 8220 15.4 3.104 3.128 3.104 3.128 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.868 2.874 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.840 2.840 cp_fm_diag_elpa_base 48 14.0 2.298 2.495 2.838 2.838 fft3d_ps 1111 14.6 1.296 1.305 2.770 2.777 grid_collocate_task_list 110 9.6 2.663 2.682 2.663 2.682 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.631 2.646 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.375 2.390 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.245 2.298 calculate_first_density_matrix 1 7.0 0.000 0.000 2.261 2.261 potential_pw2rs 110 12.3 0.022 0.022 2.189 2.194 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.090 2.161 mp_alltoall_d11v 2046 13.8 1.964 2.017 1.964 2.017 qs_create_task_list 11 7.9 0.021 0.024 1.903 1.948 cp_fm_cholesky_decompose 22 10.9 1.913 1.931 1.913 1.931 generate_qs_task_list 11 8.9 0.731 0.785 1.881 1.928 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.850 1.855 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.743 1.781 acc_transpose_blocks 8220 15.4 0.041 0.041 1.747 1.764 jit_kernel_multiply 10 15.1 1.462 1.728 1.462 1.728 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.026000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1256.000000, yerr=52.130954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/15/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 1.103326E+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 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 631.939072E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881156E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148350408 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57450. MP_Allreduce 11139 794. MP_Sync 87 MP_Alltoall 2242 2041045. MP_SendRecv 24510 18752. MP_ISendRecv 24510 18752. MP_Wait 42802 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.036 200.700 200.704 qs_mol_dyn_low 1 2.0 0.003 0.003 200.206 200.222 qs_forces 11 3.9 0.004 0.005 200.106 200.107 qs_energies 11 4.9 0.030 0.048 194.534 194.549 scf_env_do_scf 11 5.9 0.002 0.013 177.761 177.765 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 157.527 157.529 velocity_verlet 10 3.0 0.001 0.002 122.122 122.123 dbcsr_multiply_generic 2527 12.6 0.199 0.211 121.412 122.093 qs_scf_new_mos 118 7.6 0.001 0.001 118.001 118.189 qs_scf_loop_do_ot 118 8.6 0.001 0.001 118.000 118.188 ot_scf_mini 118 9.6 0.003 0.003 111.460 111.664 multiply_cannon 2527 13.6 0.244 0.254 100.966 102.914 multiply_cannon_loop 2527 14.6 2.293 2.335 98.756 100.413 ot_mini 118 10.6 0.001 0.001 62.874 63.082 multiply_cannon_multrec 60648 15.6 33.057 35.450 42.459 44.542 qs_ot_get_derivative 118 11.6 0.001 0.001 37.750 37.956 rebuild_ks_matrix 129 8.3 0.001 0.001 33.872 34.133 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.036 33.872 34.132 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.439 30.676 multiply_cannon_sync_h2d 60648 15.6 27.931 30.335 27.931 30.335 mp_waitall_1 269254 16.5 26.137 29.225 26.137 29.225 qs_ot_get_p 129 10.4 0.001 0.001 26.747 26.999 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.693 25.345 apply_single 129 13.6 0.001 0.001 24.692 25.345 ot_diis_step 118 11.6 0.008 0.008 24.926 24.927 qs_ot_p2m_diag 83 11.4 0.079 0.091 20.276 20.331 init_scf_loop 11 6.9 0.000 0.000 20.160 20.162 cp_dbcsr_syevd 83 12.4 0.005 0.005 18.296 18.296 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 16.121 16.277 multiply_cannon_metrocomm3 60648 15.6 0.121 0.126 14.283 16.252 prepare_preconditioner 11 7.9 0.000 0.000 15.556 15.583 make_preconditioner 11 8.9 0.000 0.000 15.556 15.583 cp_fm_diag_elpa 83 13.4 0.000 0.000 15.351 15.384 cp_fm_diag_elpa_base 83 14.4 15.284 15.315 15.347 15.381 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.788 14.941 make_m2s 5054 13.6 0.105 0.115 13.852 14.204 sum_up_and_integrate 129 10.3 0.002 0.004 14.035 14.062 make_images 5054 14.6 0.399 0.418 13.668 14.034 integrate_v_rspace 129 11.3 0.004 0.004 13.976 14.005 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.019 13.091 calculate_rho_elec 129 8.7 0.045 0.064 13.018 13.090 init_scf_run 11 5.9 0.000 0.001 12.548 12.549 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.548 12.549 dbcsr_mm_accdrv_process 125468 16.2 4.311 4.489 8.915 9.487 wfi_extrapolate 11 7.9 0.001 0.001 9.080 9.080 cp_fm_cholesky_invert 11 10.9 8.850 8.857 8.850 8.857 calculate_dm_sparse 129 9.5 0.001 0.001 8.359 8.449 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.324 8.432 make_images_data 5054 15.6 0.067 0.075 6.810 7.876 pw_transfer 1559 11.6 0.073 0.096 7.571 7.761 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.480 7.577 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 7.370 7.563 grid_integrate_task_list 129 12.3 7.058 7.454 7.058 7.454 multiply_cannon_metrocomm1 60648 15.6 0.096 0.101 5.347 7.427 density_rs2pw 129 9.7 0.006 0.007 6.729 7.384 hybrid_alltoall_any 5240 16.5 0.298 2.282 5.960 7.245 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.934 6.947 fft_wrap_pw1pw2_140 527 13.2 1.135 1.178 6.504 6.701 mp_sum_l 8010 12.9 5.278 6.589 5.278 6.589 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.865 5.951 fft3d_ps 1301 14.7 2.206 2.869 5.359 5.690 mp_alltoall_d11v 2423 14.1 4.226 5.335 4.226 5.335 grid_collocate_task_list 129 9.7 4.871 5.314 4.871 5.314 cp_fm_cholesky_decompose 22 10.9 4.542 4.557 4.542 4.557 potential_pw2rs 129 12.3 0.009 0.010 4.490 4.523 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=200.704000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.727273, yerr=5.223912 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 847.753216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58214. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 4993094. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 188.164 188.166 qs_mol_dyn_low 1 2.0 0.003 0.005 187.583 187.641 qs_forces 11 3.9 0.024 0.031 187.474 187.479 qs_energies 11 4.9 0.019 0.045 180.636 180.661 scf_env_do_scf 11 5.9 0.001 0.003 164.172 164.182 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 131.712 131.715 velocity_verlet 10 3.0 0.001 0.002 118.097 118.099 dbcsr_multiply_generic 2507 12.6 0.191 0.197 96.682 98.019 qs_scf_new_mos 117 7.6 0.001 0.001 93.447 93.954 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.447 93.953 ot_scf_mini 117 9.6 0.004 0.005 88.644 89.212 multiply_cannon 2507 13.6 0.501 0.561 76.622 81.170 multiply_cannon_loop 2507 14.6 1.567 1.637 73.818 76.571 ot_mini 117 10.6 0.001 0.001 50.036 50.553 mp_waitall_1 214728 16.6 24.085 37.576 24.085 37.576 multiply_cannon_multrec 30084 15.6 20.938 25.401 31.477 36.344 rebuild_ks_matrix 128 8.3 0.001 0.001 32.125 32.771 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.124 32.771 init_scf_loop 11 6.9 0.001 0.004 32.371 32.371 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.828 29.419 multiply_cannon_metrocomm3 30084 15.6 0.097 0.102 15.791 29.221 qs_ot_get_derivative 117 11.6 0.001 0.002 27.991 28.546 prepare_preconditioner 11 7.9 0.000 0.000 28.076 28.139 make_preconditioner 11 8.9 0.000 0.002 28.076 28.139 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.744 27.281 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.089 23.361 apply_single 128 13.6 0.001 0.001 22.089 23.361 ot_diis_step 117 11.6 0.014 0.015 21.865 21.867 qs_ot_get_p 128 10.4 0.001 0.002 20.769 21.410 multiply_cannon_sync_h2d 30084 15.6 17.914 19.782 17.914 19.782 cp_fm_cholesky_invert 11 10.9 16.323 16.335 16.323 16.335 qs_ot_p2m_diag 83 11.4 0.188 0.216 15.935 15.971 make_m2s 5014 13.6 0.089 0.094 14.147 15.251 make_images 5014 14.6 1.172 1.375 13.935 15.037 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.735 14.735 sum_up_and_integrate 128 10.3 0.002 0.004 13.979 14.024 integrate_v_rspace 128 11.3 0.003 0.004 13.918 13.966 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.280 13.310 calculate_rho_elec 128 8.7 0.087 0.104 13.280 13.310 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.605 11.635 cp_fm_diag_elpa_base 83 14.4 11.355 11.453 11.600 11.625 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.092 11.539 init_scf_run 11 5.9 0.000 0.001 11.444 11.445 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.443 11.445 multiply_cannon_metrocomm4 27577 15.6 0.108 0.122 3.866 10.672 dbcsr_mm_accdrv_process 62242 16.2 5.350 5.987 9.993 10.557 mp_irecv_dv 69486 16.3 3.658 10.266 3.658 10.266 make_images_data 5014 15.6 0.067 0.076 8.317 9.711 hybrid_alltoall_any 5200 16.5 0.351 1.556 6.993 8.910 pw_transfer 1547 11.6 0.084 0.093 8.586 8.658 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.364 8.441 wfi_extrapolate 11 7.9 0.001 0.001 8.284 8.284 density_rs2pw 128 9.7 0.006 0.007 7.012 7.682 grid_integrate_task_list 128 12.3 7.187 7.604 7.187 7.604 fft_wrap_pw1pw2_140 523 13.2 1.215 1.233 7.412 7.510 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.246 6.972 cp_fm_cholesky_decompose 22 10.9 6.841 6.932 6.841 6.932 calculate_dm_sparse 128 9.5 0.001 0.001 6.453 6.583 mp_sum_l 7950 12.9 4.117 6.133 4.117 6.133 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.004 6.013 fft3d_ps 1291 14.7 2.840 3.002 5.921 5.985 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.359 5.444 grid_collocate_task_list 128 9.7 5.001 5.355 5.001 5.355 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.135 5.297 mp_alltoall_d11v 2415 14.1 4.093 5.114 4.093 5.114 potential_pw2rs 128 12.3 0.016 0.019 4.479 4.515 mp_allgather_i34 2507 14.6 1.327 4.424 1.327 4.424 mp_sum_d 4470 12.1 2.898 4.348 2.898 4.348 dbcsr_complete_redistribute 395 12.7 0.784 0.864 3.127 3.972 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.166000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=808.363636, yerr=2.012359 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/17/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 2.906045E+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 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 960.643072E+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 925172558800 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58307. MP_Allreduce 11065 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 0.009 0.027 173.714 173.715 qs_mol_dyn_low 1 2.0 0.003 0.003 173.326 173.339 qs_forces 11 3.9 0.004 0.004 173.218 173.220 qs_energies 11 4.9 0.002 0.002 166.705 166.712 scf_env_do_scf 11 5.9 0.001 0.001 151.217 151.219 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.296 116.297 velocity_verlet 10 3.0 0.001 0.002 111.187 111.189 dbcsr_multiply_generic 2485 12.5 0.180 0.184 81.006 82.031 qs_scf_new_mos 116 7.6 0.001 0.001 79.698 80.047 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.697 80.046 ot_scf_mini 116 9.6 0.003 0.004 75.491 75.869 multiply_cannon 2485 13.5 0.499 0.519 61.326 66.273 multiply_cannon_loop 2485 14.5 1.118 1.185 58.672 61.103 ot_mini 116 10.6 0.001 0.001 42.093 42.457 init_scf_loop 11 6.9 0.000 0.000 34.820 34.820 mp_waitall_1 169034 16.6 24.565 33.991 24.565 33.991 prepare_preconditioner 11 7.9 0.000 0.000 30.825 30.871 make_preconditioner 11 8.9 0.000 0.000 30.825 30.870 rebuild_ks_matrix 127 8.3 0.001 0.001 29.857 30.363 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 29.856 30.363 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.454 29.818 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.882 27.352 multiply_cannon_multrec 19880 15.5 12.907 15.995 22.143 25.229 multiply_cannon_metrocomm3 19880 15.5 0.062 0.065 15.265 24.617 qs_ot_get_derivative 116 11.6 0.002 0.002 22.598 22.976 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.586 20.600 apply_single 127 13.6 0.001 0.001 19.586 20.599 ot_diis_step 116 11.6 0.018 0.018 19.388 19.388 qs_ot_get_p 127 10.4 0.001 0.001 18.844 19.277 make_m2s 4970 13.5 0.079 0.085 14.711 15.445 multiply_cannon_sync_h2d 19880 15.5 13.529 15.320 13.529 15.320 make_images 4970 14.5 1.145 1.233 14.478 15.216 qs_ot_p2m_diag 82 11.4 0.261 0.268 14.625 14.634 cp_fm_cholesky_invert 11 10.9 14.381 14.389 14.381 14.389 sum_up_and_integrate 127 10.3 0.002 0.003 13.828 13.855 integrate_v_rspace 127 11.3 0.003 0.004 13.769 13.792 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.573 13.574 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.414 13.451 calculate_rho_elec 127 8.7 0.129 0.144 13.413 13.450 init_scf_run 11 5.9 0.000 0.001 10.475 10.476 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.475 10.475 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.402 10.424 cp_fm_diag_elpa_base 82 14.4 9.998 10.140 10.398 10.420 make_images_data 4970 15.5 0.062 0.071 8.821 10.060 multiply_cannon_metrocomm4 17395 15.5 0.067 0.077 3.501 9.439 hybrid_alltoall_any 5155 16.4 0.446 2.023 7.595 9.397 mp_irecv_dv 49801 16.2 3.371 9.180 3.371 9.180 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.856 9.135 dbcsr_mm_accdrv_process 41158 16.2 5.570 5.925 8.700 8.808 pw_transfer 1535 11.6 0.084 0.101 8.595 8.703 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.374 8.487 grid_integrate_task_list 127 12.3 7.291 7.686 7.291 7.686 fft_wrap_pw1pw2_140 519 13.2 1.292 1.332 7.431 7.553 wfi_extrapolate 11 7.9 0.001 0.001 7.471 7.471 cp_fm_cholesky_decompose 22 10.9 7.337 7.359 7.337 7.359 density_rs2pw 127 9.7 0.006 0.006 6.844 7.233 cp_fm_upper_to_full 104 14.8 5.651 7.147 5.651 7.147 dbcsr_complete_redistribute 393 12.7 1.182 1.207 4.626 6.404 calculate_dm_sparse 127 9.5 0.001 0.001 5.802 5.894 fft3d_ps 1281 14.7 2.734 2.959 5.772 5.851 grid_collocate_task_list 127 9.7 5.103 5.561 5.103 5.561 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.427 5.433 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.557 5.264 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.446 5.219 mp_alltoall_d11v 2401 14.1 4.297 4.812 4.297 4.812 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.523 4.683 mp_sum_l 7884 12.9 3.144 4.515 3.144 4.515 mp_allgather_i34 2485 14.5 1.167 4.374 1.167 4.374 potential_pw2rs 127 12.3 0.021 0.023 4.341 4.351 transfer_fm_to_dbcsr 11 9.9 0.018 0.024 2.351 4.073 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.939 3.979 mp_alltoall_i22 712 14.1 1.917 3.762 1.917 3.762 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.717 3.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.468 3.515 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.715000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=913.454545, yerr=2.807899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/18/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 4.320337E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.155998E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+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 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3995 58304. MP_Allreduce 11065 1083. MP_Sync 86 MP_Alltoall 1700 12496386. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.036 0.057 189.472 189.474 qs_mol_dyn_low 1 2.0 0.003 0.003 189.068 189.085 qs_forces 11 3.9 0.004 0.004 188.936 188.945 qs_energies 11 4.9 0.002 0.003 181.815 181.828 scf_env_do_scf 11 5.9 0.001 0.001 164.948 164.957 velocity_verlet 10 3.0 0.002 0.002 124.885 124.888 scf_env_do_scf_inner_loop 116 6.6 0.020 0.028 118.318 118.320 qs_scf_new_mos 116 7.6 0.001 0.001 82.253 82.605 qs_scf_loop_do_ot 116 8.6 0.001 0.001 82.252 82.605 dbcsr_multiply_generic 2485 12.5 0.188 0.196 81.009 81.744 ot_scf_mini 116 9.6 0.003 0.003 77.521 77.861 multiply_cannon 2485 13.5 0.547 0.574 56.139 58.659 multiply_cannon_loop 2485 14.5 1.835 1.910 51.769 53.328 init_scf_loop 11 6.9 0.000 0.000 46.506 46.510 ot_mini 116 10.6 0.001 0.001 43.148 43.495 prepare_preconditioner 11 7.9 0.000 0.000 42.399 42.434 make_preconditioner 11 8.9 0.000 0.000 42.399 42.434 make_full_inverse_cholesky 11 9.9 0.011 0.020 35.976 41.050 multiply_cannon_multrec 29820 15.5 13.383 18.955 26.150 31.348 rebuild_ks_matrix 127 8.3 0.001 0.001 28.973 29.225 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 28.972 29.224 mp_waitall_1 146592 16.7 17.327 27.117 17.327 27.117 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.099 26.320 qs_ot_get_derivative 116 11.6 0.001 0.002 23.604 23.949 make_m2s 4970 13.5 0.095 0.100 20.487 21.438 make_images 4970 14.5 1.965 2.597 20.185 21.139 qs_ot_get_p 127 10.4 0.001 0.001 20.287 20.672 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.970 19.559 apply_single 127 13.6 0.001 0.001 18.969 19.558 ot_diis_step 116 11.6 0.017 0.018 19.416 19.418 cp_fm_upper_to_full 104 14.8 11.551 17.036 11.551 17.036 cp_fm_cholesky_invert 11 10.9 16.107 16.116 16.107 16.116 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.932 15.983 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.514 15.055 cp_dbcsr_syevd 82 12.4 0.005 0.005 14.528 14.530 sum_up_and_integrate 127 10.3 0.002 0.003 13.855 13.881 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.803 13.841 calculate_rho_elec 127 8.7 0.172 0.188 13.802 13.841 integrate_v_rspace 127 11.3 0.003 0.004 13.796 13.824 dbcsr_complete_redistribute 393 12.7 1.523 1.647 9.197 12.970 dbcsr_mm_accdrv_process 61748 16.2 8.289 9.039 12.336 12.805 make_images_data 4970 15.5 0.066 0.073 10.994 12.379 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.797 11.568 hybrid_alltoall_any 5155 16.4 0.534 2.192 9.877 11.334 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.293 11.307 cp_fm_diag_elpa_base 82 14.4 10.319 10.642 11.286 11.299 multiply_cannon_sync_h2d 29820 15.5 10.256 11.178 10.256 11.178 init_scf_run 11 5.9 0.000 0.001 10.917 10.918 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.917 10.918 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.951 10.194 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.401 10.102 mp_alltoall_i22 712 14.1 5.671 9.525 5.671 9.525 pw_transfer 1535 11.6 0.084 0.098 8.860 8.940 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.637 8.723 fft_wrap_pw1pw2_140 519 13.2 1.431 1.460 7.671 7.762 wfi_extrapolate 11 7.9 0.001 0.001 7.759 7.759 grid_integrate_task_list 127 12.3 7.458 7.722 7.458 7.722 cp_fm_cholesky_decompose 22 10.9 7.583 7.665 7.583 7.665 multiply_cannon_metrocomm4 24850 15.5 0.085 0.096 2.866 7.303 density_rs2pw 127 9.7 0.006 0.006 6.711 7.133 mp_irecv_dv 75445 16.2 2.710 7.025 2.710 7.025 calculate_dm_sparse 127 9.5 0.001 0.001 6.414 6.499 fft3d_ps 1281 14.7 2.834 2.906 5.841 5.901 grid_collocate_task_list 127 9.7 5.251 5.813 5.251 5.813 mp_alltoall_d11v 2401 14.1 5.286 5.754 5.286 5.754 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.566 5.620 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.592 4.694 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.598 4.668 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.404 4.504 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.434 4.435 potential_pw2rs 127 12.3 0.023 0.023 4.210 4.221 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.474000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1096.545455, yerr=15.790467 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.545855E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.074 170.879 170.891 qs_mol_dyn_low 1 2.0 0.003 0.003 170.423 170.452 qs_forces 11 3.9 0.029 0.032 170.308 170.313 qs_energies 11 4.9 0.002 0.002 162.908 162.916 scf_env_do_scf 11 5.9 0.001 0.001 145.642 145.653 velocity_verlet 10 3.0 0.002 0.002 112.465 112.469 scf_env_do_scf_inner_loop 118 6.6 0.022 0.027 109.617 109.619 dbcsr_multiply_generic 2529 12.6 0.184 0.194 72.743 73.145 qs_scf_new_mos 118 7.6 0.001 0.001 72.697 72.844 qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.696 72.843 ot_scf_mini 118 9.6 0.003 0.004 68.254 68.405 multiply_cannon 2529 13.6 0.563 0.582 53.793 56.970 multiply_cannon_loop 2529 14.6 0.804 0.837 50.811 51.756 ot_mini 118 10.6 0.001 0.001 37.947 38.103 init_scf_loop 11 6.9 0.000 0.000 35.870 35.872 mp_waitall_1 126876 16.7 25.344 31.969 25.344 31.969 prepare_preconditioner 11 7.9 0.000 0.000 31.784 31.803 make_preconditioner 11 8.9 0.000 0.000 31.784 31.803 make_full_inverse_cholesky 11 9.9 0.019 0.028 29.626 29.878 rebuild_ks_matrix 129 8.3 0.001 0.001 29.112 29.242 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.111 29.242 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.563 26.681 multiply_cannon_multrec 10116 15.6 10.392 14.879 17.966 22.569 multiply_cannon_metrocomm3 10116 15.6 0.026 0.027 13.154 20.846 qs_ot_get_derivative 118 11.6 0.001 0.002 20.629 20.784 cp_fm_cholesky_invert 11 10.9 18.130 18.136 18.130 18.136 qs_ot_get_p 129 10.4 0.001 0.001 17.659 17.798 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.344 17.512 apply_single 129 13.6 0.001 0.001 17.344 17.512 ot_diis_step 118 11.6 0.020 0.020 17.247 17.248 make_m2s 5058 13.6 0.065 0.069 15.062 15.889 make_images 5058 14.6 2.183 2.605 14.754 15.585 sum_up_and_integrate 129 10.3 0.002 0.002 14.090 14.142 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.062 14.092 calculate_rho_elec 129 8.7 0.258 0.269 14.061 14.092 integrate_v_rspace 129 11.3 0.004 0.005 14.029 14.084 qs_ot_p2m_diag 84 11.4 0.501 0.507 13.651 13.665 cp_dbcsr_syevd 84 12.4 0.005 0.006 12.468 12.469 multiply_cannon_sync_h2d 10116 15.6 10.811 11.228 10.811 11.228 init_scf_run 11 5.9 0.000 0.001 10.420 10.420 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.420 10.420 hybrid_alltoall_any 5245 16.5 0.849 3.805 8.549 9.976 make_images_data 5058 15.6 0.056 0.065 8.733 9.943 cp_fm_diag_elpa 84 13.4 0.000 0.000 9.559 9.568 cp_fm_diag_elpa_base 84 14.4 9.310 9.383 9.550 9.560 pw_transfer 1559 11.6 0.085 0.094 9.257 9.284 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.034 9.068 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.150 8.250 grid_integrate_task_list 129 12.3 7.824 8.111 7.824 8.111 fft_wrap_pw1pw2_140 527 13.2 1.821 1.864 8.022 8.057 cp_fm_cholesky_decompose 22 10.9 7.882 7.991 7.882 7.991 dbcsr_mm_accdrv_process 20934 16.1 3.304 4.443 7.222 7.907 wfi_extrapolate 11 7.9 0.001 0.001 7.417 7.418 multiply_cannon_metrocomm1 10116 15.6 0.030 0.030 4.238 7.317 density_rs2pw 129 9.7 0.006 0.006 6.686 6.903 calculate_dm_sparse 129 9.5 0.001 0.001 6.102 6.191 grid_collocate_task_list 129 9.7 5.621 5.813 5.621 5.813 fft3d_ps 1301 14.7 2.783 2.854 5.736 5.775 dbcsr_complete_redistribute 397 12.7 2.170 2.248 5.300 5.563 multiply_cannon_metrocomm4 7587 15.6 0.027 0.031 1.881 5.561 mp_irecv_dv 29102 15.9 1.841 5.471 1.841 5.471 qs_energies_init_hamiltonians 11 5.9 0.003 0.005 5.256 5.261 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.190 5.222 mp_alltoall_d11v 2429 14.1 4.702 5.084 4.702 5.084 mp_allgather_i34 2529 14.6 1.154 4.694 1.154 4.694 potential_pw2rs 129 12.3 0.027 0.028 4.199 4.206 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.058 4.128 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.581 3.874 copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.452 3.750 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.667 3.696 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.606 3.693 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.488 3.617 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.456 3.469 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.891000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1444.181818, yerr=48.073463 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 11.787674E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 1982496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3433.3 marketing flops 145.663816E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 3.189780E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101400 MPI messages size (bytes): total size 1.145171E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.293599E+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 45888 35634806784 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4057 58363. MP_Allreduce 11219 1499. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.045 291.226 291.227 qs_mol_dyn_low 1 2.0 0.003 0.003 290.451 290.464 qs_forces 11 3.9 0.004 0.005 290.337 290.341 qs_energies 11 4.9 0.005 0.005 281.521 281.527 scf_env_do_scf 11 5.9 0.001 0.001 259.237 259.246 velocity_verlet 10 3.0 0.002 0.002 210.366 210.375 scf_env_do_scf_inner_loop 118 6.6 0.004 0.008 135.551 135.554 init_scf_loop 11 6.9 0.000 0.000 123.413 123.418 prepare_preconditioner 11 7.9 0.000 0.000 118.576 118.609 make_preconditioner 11 8.9 0.000 0.000 118.576 118.609 make_full_inverse_cholesky 11 9.9 0.037 0.039 94.898 115.633 qs_scf_new_mos 118 7.6 0.001 0.001 91.860 91.995 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.859 91.994 ot_scf_mini 118 9.6 0.004 0.004 86.889 86.983 dbcsr_multiply_generic 2535 12.6 0.215 0.227 83.699 84.509 cp_fm_upper_to_full 106 14.8 52.904 75.501 52.904 75.501 multiply_cannon 2535 13.6 0.689 0.721 60.006 61.223 multiply_cannon_loop 2535 14.6 1.050 1.063 55.675 57.734 ot_mini 118 10.6 0.001 0.001 45.396 45.512 dbcsr_complete_redistribute 397 12.7 4.048 4.107 29.598 42.591 copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.095 39.111 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.636 36.595 rebuild_ks_matrix 129 8.3 0.001 0.001 34.243 34.387 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.243 34.387 mp_alltoall_i22 720 14.1 21.379 34.364 21.379 34.364 mp_waitall_1 104820 16.8 28.947 34.284 28.947 34.284 cp_fm_cholesky_invert 11 10.9 33.093 33.099 33.093 33.099 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.829 31.971 qs_ot_get_p 129 10.4 0.001 0.001 26.111 26.230 qs_ot_get_derivative 118 11.6 0.002 0.002 24.916 25.008 qs_ot_p2m_diag 84 11.4 0.891 0.897 21.901 21.931 multiply_cannon_metrocomm3 10140 15.6 0.025 0.027 19.479 21.523 make_m2s 5070 13.6 0.076 0.080 18.870 20.603 ot_diis_step 118 11.6 0.022 0.023 20.428 20.428 make_images 5070 14.6 3.089 3.288 18.385 20.118 cp_dbcsr_syevd 84 12.4 0.006 0.006 20.088 20.089 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.576 19.930 apply_single 129 13.6 0.001 0.001 19.576 19.929 multiply_cannon_multrec 10140 15.6 10.346 12.189 18.132 18.175 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.872 16.873 cp_fm_diag_elpa_base 84 14.4 12.352 13.896 16.869 16.869 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.454 16.468 calculate_rho_elec 129 8.7 0.485 0.486 16.454 16.468 sum_up_and_integrate 129 10.3 0.002 0.002 16.060 16.153 integrate_v_rspace 129 11.3 0.005 0.005 15.997 16.090 multiply_cannon_sync_h2d 10140 15.6 14.424 14.438 14.424 14.438 hybrid_alltoall_any 5257 16.5 1.320 3.081 11.001 13.489 make_images_data 5070 15.6 0.065 0.070 10.750 13.163 init_scf_run 11 5.9 0.000 0.001 12.046 12.047 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.046 12.046 pw_transfer 1559 11.6 0.095 0.096 11.310 11.320 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.071 11.082 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.930 10.002 fft_wrap_pw1pw2_140 527 13.2 3.072 3.111 9.886 9.896 dbcsr_mm_accdrv_process 20958 16.1 4.234 6.159 7.532 9.394 wfi_extrapolate 11 7.9 0.001 0.001 8.960 8.960 cp_fm_cholesky_decompose 22 10.9 8.803 8.819 8.803 8.819 grid_integrate_task_list 129 12.3 8.621 8.812 8.621 8.812 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.089 8.090 density_rs2pw 129 9.7 0.005 0.006 7.442 7.486 mp_alltoall_d11v 2429 14.1 6.837 6.955 6.837 6.955 calculate_dm_sparse 129 9.5 0.001 0.001 6.841 6.906 grid_collocate_task_list 129 9.7 6.466 6.550 6.466 6.550 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.374 6.409 fft3d_ps 1301 14.7 2.869 2.876 6.282 6.328 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.176 6.253 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.227000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2899.818182, yerr=157.113056 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 1.260163E+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 28388238. 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 0.014 0.029 85.191 85.192 qs_energies 1 2.0 0.000 0.000 84.716 84.723 ls_scf 1 3.0 0.000 0.000 83.821 83.828 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.760 72.941 multiply_cannon 111 7.7 0.017 0.020 55.970 57.350 multiply_cannon_loop 111 8.7 0.215 0.231 52.510 54.019 ls_scf_main 1 4.0 0.000 0.000 52.364 52.376 density_matrix_trs4 2 5.0 0.002 0.003 46.823 46.911 ls_scf_init_scf 1 4.0 0.000 0.000 28.392 28.393 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.262 27.316 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.166 25.179 mp_waitall_1 11031 10.9 22.530 25.171 22.530 25.171 multiply_cannon_multrec 2664 9.7 8.160 8.953 15.522 17.273 multiply_cannon_sync_h2d 2664 9.7 13.581 15.533 13.581 15.533 make_m2s 222 7.7 0.009 0.011 13.067 13.496 make_images 222 8.7 0.098 0.108 13.045 13.474 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.733 12.368 make_images_data 222 9.7 0.004 0.005 7.620 8.248 dbcsr_mm_accdrv_process 4760 10.4 0.583 0.692 6.979 7.991 hybrid_alltoall_any 227 10.6 0.217 1.836 6.571 7.846 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.507 7.762 dbcsr_mm_accdrv_process_sort 4760 11.4 6.197 7.124 6.197 7.124 calculate_norms 4752 9.8 5.494 6.180 5.494 6.180 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.050 5.178 mp_sum_l 887 5.1 3.190 4.805 3.190 4.805 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.053 3.770 mp_irecv_dv 6231 10.9 2.036 3.740 2.036 3.740 make_images_sizes 222 9.7 0.000 0.000 0.701 3.646 mp_alltoall_i44 222 10.7 0.701 3.646 0.701 3.646 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.391 3.643 arnoldi_extremal 4 6.8 0.000 0.000 3.274 3.298 arnoldi_normal_ev 4 7.8 0.001 0.002 3.274 3.298 build_subspace 16 8.4 0.009 0.012 3.185 3.186 ls_scf_post 1 4.0 0.000 0.000 3.065 3.072 ls_scf_store_result 1 5.0 0.000 0.000 2.882 2.923 dbcsr_special_finalize 555 9.7 0.005 0.006 2.392 2.841 dbcsr_merge_single_wm 555 10.7 0.481 0.627 2.384 2.832 make_images_pack 222 9.7 2.207 2.637 2.209 2.638 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.327 2.570 dbcsr_sort_data 658 11.4 2.161 2.513 2.161 2.513 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.456 2.069 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.302 2.387 buffer_matrices_ensure_size 222 8.7 1.813 2.225 1.813 2.225 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.772 1.773 rebuild_ks_matrix 3 7.3 0.000 0.000 1.762 1.763 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.762 1.763 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.192000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 2.161885E+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 0.027 0.050 90.205 90.206 qs_energies 1 2.0 0.000 0.000 89.759 89.763 ls_scf 1 3.0 0.000 0.000 88.423 88.427 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.545 74.901 multiply_cannon 111 7.7 0.028 0.043 52.770 57.802 ls_scf_main 1 4.0 0.000 0.000 54.937 54.943 multiply_cannon_loop 111 8.7 0.135 0.146 49.911 53.530 density_matrix_trs4 2 5.0 0.002 0.003 49.310 49.502 mp_waitall_1 9105 10.9 20.814 30.195 20.814 30.195 ls_scf_init_scf 1 4.0 0.000 0.000 29.800 29.801 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.588 28.712 multiply_cannon_multrec 1332 9.7 13.279 16.483 22.532 26.830 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.229 26.238 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.566 20.500 make_m2s 222 7.7 0.006 0.008 15.159 15.786 make_images 222 8.7 1.367 1.692 15.129 15.756 dbcsr_mm_accdrv_process 4041 10.4 0.345 0.539 8.847 10.406 dbcsr_mm_accdrv_process_sort 4041 11.4 8.367 9.874 8.367 9.874 make_images_data 222 9.7 0.004 0.005 8.779 9.692 hybrid_alltoall_any 227 10.6 0.542 2.551 8.129 9.570 mp_sum_l 887 5.1 5.133 8.633 5.133 8.633 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.218 7.782 mp_irecv_dv 3311 11.0 3.197 7.729 3.197 7.729 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.998 7.168 calculate_norms 2376 9.8 6.065 6.677 6.065 6.677 multiply_cannon_sync_h2d 1332 9.7 4.927 6.577 4.927 6.577 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.867 5.079 arnoldi_extremal 4 6.8 0.000 0.000 4.613 4.634 arnoldi_normal_ev 4 7.8 0.001 0.005 4.613 4.633 build_subspace 16 8.4 0.014 0.021 4.360 4.363 ls_scf_post 1 4.0 0.000 0.000 3.687 3.691 ls_scf_store_result 1 5.0 0.000 0.000 3.405 3.509 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.129 3.360 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.230 2.750 3.232 mp_allgather_i34 111 8.7 0.859 3.124 0.859 3.124 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.600 2.678 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.113 2.441 dbcsr_data_new 4174 10.1 2.106 2.399 2.106 2.399 make_images_pack 222 9.7 1.820 2.111 1.822 2.113 dbcsr_sort_data 436 11.2 1.848 2.072 1.848 2.072 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.859 1.861 rebuild_ks_matrix 3 7.3 0.000 0.000 1.846 1.848 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.846 1.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.206000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1804.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 2.899382E+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 0.035 0.070 92.553 92.554 qs_energies 1 2.0 0.000 0.001 91.896 91.925 ls_scf 1 3.0 0.000 0.000 90.425 90.454 dbcsr_multiply_generic 111 6.7 0.017 0.025 75.079 75.472 ls_scf_main 1 4.0 0.001 0.010 56.553 56.557 multiply_cannon 111 7.7 0.036 0.114 51.998 56.534 multiply_cannon_loop 111 8.7 0.117 0.129 49.235 52.914 density_matrix_trs4 2 5.0 0.002 0.004 50.698 50.852 mp_waitall_1 7281 11.0 23.624 33.182 23.624 33.182 ls_scf_init_scf 1 4.0 0.000 0.001 30.207 30.210 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.014 29.087 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.643 26.660 multiply_cannon_multrec 888 9.7 12.721 15.198 21.282 24.401 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.998 22.653 make_m2s 222 7.7 0.006 0.007 16.565 17.327 make_images 222 8.7 1.580 1.852 16.526 17.286 make_images_data 222 9.7 0.004 0.004 9.652 10.791 hybrid_alltoall_any 227 10.6 0.642 2.935 9.137 10.444 dbcsr_mm_accdrv_process 3754 10.4 0.316 0.490 8.078 9.323 dbcsr_mm_accdrv_process_sort 3754 11.4 7.645 8.834 7.645 8.834 mp_sum_l 887 5.1 4.815 8.320 4.815 8.320 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.622 7.561 multiply_cannon_sync_h2d 888 9.7 6.094 7.415 6.094 7.415 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.445 7.114 mp_irecv_dv 2335 11.1 2.430 7.058 2.430 7.058 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.687 6.530 arnoldi_extremal 4 6.8 0.000 0.000 5.093 5.119 arnoldi_normal_ev 4 7.8 0.001 0.005 5.093 5.118 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.705 4.940 build_subspace 16 8.4 0.014 0.020 4.779 4.786 calculate_norms 1584 9.8 4.337 4.756 4.337 4.756 mp_allgather_i34 111 8.7 0.891 3.822 0.891 3.822 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.439 3.775 ls_scf_post 1 4.0 0.004 0.033 3.665 3.695 dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.611 3.036 3.613 ls_scf_store_result 1 5.0 0.000 0.000 3.386 3.485 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.822 2.923 dbcsr_data_new 4116 9.9 2.101 2.468 2.101 2.468 make_images_sizes 222 9.7 0.000 0.000 1.094 2.244 mp_alltoall_i44 222 10.7 1.094 2.243 1.094 2.243 dbcsr_sort_data 325 11.1 1.871 2.155 1.871 2.155 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.887 1.890 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.885 make_images_pack 222 9.7 1.622 1.879 1.625 1.882 rebuild_ks_matrix 3 7.3 0.000 0.000 1.867 1.869 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.867 1.869 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.554000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2217.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 3.356512E+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 0.057 0.062 97.481 97.481 qs_energies 1 2.0 0.000 0.000 96.892 96.901 ls_scf 1 3.0 0.000 0.000 95.240 95.249 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.925 79.176 ls_scf_main 1 4.0 0.000 0.000 59.061 59.061 multiply_cannon 111 7.7 0.082 0.177 52.023 57.147 density_matrix_trs4 2 5.0 0.002 0.003 52.959 53.084 multiply_cannon_loop 111 8.7 0.153 0.165 46.932 50.299 ls_scf_init_scf 1 4.0 0.000 0.000 32.907 32.910 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.696 31.774 mp_waitall_1 6369 11.0 22.982 29.304 22.982 29.304 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.160 29.171 multiply_cannon_multrec 1332 9.7 14.066 17.444 21.950 25.246 make_m2s 222 7.7 0.006 0.008 21.099 22.485 make_images 222 8.7 3.146 3.604 21.049 22.437 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.495 17.604 make_images_data 222 9.7 0.004 0.004 11.761 13.384 hybrid_alltoall_any 227 10.6 0.798 3.784 11.199 12.905 dbcsr_mm_accdrv_process 3641 10.4 0.286 0.478 7.520 9.044 dbcsr_mm_accdrv_process_sort 3641 11.4 7.080 8.550 7.080 8.550 mp_sum_l 887 5.1 4.213 8.213 4.213 8.213 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.266 6.451 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.101 6.165 mp_irecv_dv 3229 10.9 2.075 6.105 2.075 6.105 multiply_cannon_sync_h2d 1332 9.7 5.464 6.068 5.464 6.068 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.559 5.468 arnoldi_extremal 4 6.8 0.000 0.000 5.256 5.278 arnoldi_normal_ev 4 7.8 0.001 0.005 5.255 5.277 build_subspace 16 8.4 0.014 0.021 4.918 4.925 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.617 4.791 calculate_norms 2376 9.8 4.196 4.590 4.196 4.590 mp_allgather_i34 111 8.7 2.161 4.574 2.161 4.574 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.610 3.919 dbcsr_matrix_vector_mult_local 304 10.0 3.211 3.721 3.213 3.723 dbcsr_sort_data 658 11.4 3.116 3.437 3.116 3.437 ls_scf_post 1 4.0 0.000 0.000 3.271 3.279 dbcsr_special_finalize 555 9.7 0.006 0.006 2.864 3.172 dbcsr_merge_single_wm 555 10.7 0.538 0.654 2.856 3.165 ls_scf_store_result 1 5.0 0.000 0.000 2.992 3.074 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.999 3.049 dbcsr_data_release 10477 10.7 1.579 2.388 1.579 2.388 make_images_pack 222 9.7 1.630 1.987 1.633 1.989 dbcsr_finalize 304 7.8 0.049 0.061 1.802 1.967 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.481000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2757.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 4.732760E+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 0.037 0.056 92.504 92.505 qs_energies 1 2.0 0.000 0.000 91.777 91.781 ls_scf 1 3.0 0.000 0.000 89.654 89.657 dbcsr_multiply_generic 111 6.7 0.018 0.019 71.268 71.480 ls_scf_main 1 4.0 0.000 0.000 56.943 56.944 multiply_cannon 111 7.7 0.098 0.188 52.654 55.610 multiply_cannon_loop 111 8.7 0.088 0.094 50.062 51.820 density_matrix_trs4 2 5.0 0.002 0.003 50.012 50.110 ls_scf_init_scf 1 4.0 0.000 0.000 29.310 29.311 mp_waitall_1 5436 11.0 24.806 28.970 24.806 28.970 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.080 28.110 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.984 25.997 multiply_cannon_multrec 444 9.7 13.663 16.365 20.737 22.128 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.149 15.759 make_m2s 222 7.7 0.005 0.005 13.770 14.732 make_images 222 8.7 2.039 2.473 13.702 14.662 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.966 14.043 hybrid_alltoall_any 227 10.6 0.800 3.813 8.257 10.026 make_images_data 222 9.7 0.003 0.004 8.505 9.715 multiply_cannon_sync_h2d 444 9.7 6.691 8.167 6.691 8.167 dbcsr_mm_accdrv_process 3003 10.4 0.340 0.395 6.755 7.843 dbcsr_mm_accdrv_process_sort 3003 11.4 6.392 7.448 6.392 7.448 arnoldi_extremal 4 6.8 0.000 0.000 5.863 5.874 arnoldi_normal_ev 4 7.8 0.001 0.004 5.863 5.874 build_subspace 16 8.4 0.015 0.019 5.467 5.475 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.412 4.604 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.212 4.411 mp_sum_l 887 5.1 2.844 4.279 2.844 4.279 dbcsr_matrix_vector_mult_local 304 10.0 3.734 4.206 3.736 4.208 mp_allgather_i34 111 8.7 1.166 3.793 1.166 3.793 calculate_norms 792 9.8 3.635 3.768 3.635 3.768 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.549 3.755 mp_irecv_dv 1241 11.2 1.535 3.700 1.535 3.700 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.493 3.561 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.010 3.416 ls_scf_post 1 4.0 0.000 0.000 3.400 3.405 make_images_sizes 222 9.7 0.000 0.000 0.875 3.399 mp_alltoall_i44 222 10.7 0.875 3.398 0.875 3.398 ls_scf_store_result 1 5.0 0.000 0.000 3.186 3.225 dbcsr_finalize 304 7.8 0.062 0.077 2.198 2.310 dbcsr_data_new 4608 9.7 1.784 2.190 1.784 2.190 dbcsr_merge_all 275 8.9 0.477 0.529 2.057 2.142 qs_energies_init_hamiltonians 1 3.0 0.001 0.006 2.107 2.107 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.998 1.999 rebuild_ks_matrix 3 7.3 0.000 0.000 1.967 1.968 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.967 1.968 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.505000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 8.834347E+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 0.072 0.091 105.193 105.193 qs_energies 1 2.0 0.000 0.000 103.865 103.870 ls_scf 1 3.0 0.000 0.000 100.938 100.943 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.687 74.811 ls_scf_main 1 4.0 0.000 0.000 63.649 63.650 density_matrix_trs4 2 5.0 0.002 0.003 54.737 54.792 multiply_cannon 111 7.7 0.136 0.233 48.508 50.849 multiply_cannon_loop 111 8.7 0.098 0.100 45.397 46.029 ls_scf_init_scf 1 4.0 0.000 0.000 33.532 33.533 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.042 32.068 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.308 29.316 mp_waitall_1 4527 11.1 21.815 25.618 21.815 25.618 make_m2s 222 7.7 0.005 0.005 22.600 23.791 make_images 222 8.7 3.576 3.874 22.493 23.682 multiply_cannon_multrec 444 9.7 17.824 18.607 22.437 23.214 hybrid_alltoall_any 227 10.6 1.653 3.623 12.771 15.588 make_images_data 222 9.7 0.003 0.004 12.978 15.189 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.246 10.447 multiply_cannon_sync_h2d 444 9.7 8.772 8.834 8.772 8.834 arnoldi_extremal 4 6.8 0.000 0.000 7.449 7.459 arnoldi_normal_ev 4 7.8 0.002 0.008 7.449 7.459 build_subspace 16 8.4 0.026 0.036 6.896 6.906 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.539 5.702 dbcsr_matrix_vector_mult_local 304 10.0 5.138 5.450 5.141 5.453 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.058 5.156 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.849 5.092 dbcsr_mm_accdrv_process 1814 10.4 0.312 0.359 4.440 4.568 dbcsr_mm_accdrv_process_sort 1814 11.4 4.105 4.240 4.105 4.240 mp_allgather_i34 111 8.7 1.211 3.880 1.211 3.880 ls_scf_post 1 4.0 0.000 0.000 3.757 3.762 make_images_sizes 222 9.7 0.000 0.000 1.480 3.566 mp_alltoall_i44 222 10.7 1.480 3.566 1.480 3.566 ls_scf_store_result 1 5.0 0.000 0.000 3.480 3.515 calculate_norms 792 9.8 3.248 3.308 3.248 3.308 dbcsr_finalize 304 7.8 0.082 0.089 3.068 3.162 dbcsr_merge_all 275 8.9 0.884 0.918 2.855 2.942 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.897 2.897 dbcsr_complete_redistribute 5 7.6 1.451 1.495 2.750 2.875 matrix_ls_to_qs 2 6.0 0.000 0.000 2.384 2.523 dbcsr_sort_data 325 11.1 2.437 2.492 2.437 2.492 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.374 2.376 dbcsr_data_new 6591 9.6 1.882 2.331 1.882 2.331 rebuild_ks_matrix 3 7.3 0.000 0.000 2.307 2.309 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.307 2.309 dbcsr_new_transposed 4 7.5 0.242 0.255 2.264 2.273 dbcsr_frobenius_norm 74 6.6 2.056 2.131 2.209 2.243 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.204 dbcsr_add_anytype 103 7.2 0.859 0.891 2.125 2.204 dbcsr_data_release 12724 10.6 1.967 2.155 1.967 2.155 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.193000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7061.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/27cc8e44f4d8c088fc66a98761d7bc19236bc7ef_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 596.238336E+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 4804890. 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 0.023 0.111 230.506 230.508 qs_mol_dyn_low 1 2.0 0.005 0.076 229.400 229.441 qs_forces 5 3.8 0.006 0.059 229.238 229.241 qs_energies 5 4.8 0.003 0.049 226.120 226.162 scf_env_do_scf 5 5.8 0.001 0.012 210.602 210.606 scf_env_do_scf_inner_loop 105 6.6 0.003 0.034 183.869 183.896 qs_scf_new_mos 105 7.6 0.000 0.001 143.955 144.126 qs_scf_loop_do_ot 105 8.6 0.001 0.001 143.954 144.125 dbcsr_multiply_generic 1445 12.2 0.128 0.137 135.153 135.684 ot_scf_mini 105 9.6 0.003 0.004 133.778 133.919 multiply_cannon 1445 13.2 0.275 0.294 115.790 117.626 multiply_cannon_loop 1445 14.2 2.719 2.862 114.040 115.439 velocity_verlet 4 3.0 0.005 0.016 108.261 108.263 ot_mini 105 10.6 0.001 0.001 60.837 60.961 multiply_cannon_multrec 69360 15.2 30.104 35.141 39.407 44.468 qs_ot_get_p 112 10.4 0.001 0.005 42.732 42.997 mp_waitall_1 488190 16.1 35.615 42.516 35.615 42.516 qs_ot_get_derivative 55 11.6 0.001 0.001 39.047 39.174 multiply_cannon_metrocomm3 69360 15.2 0.205 0.222 26.315 33.890 multiply_cannon_sync_h2d 69360 15.2 29.588 33.695 29.588 33.695 qs_ot_p2m_diag 40 11.0 0.020 0.031 31.152 31.232 rebuild_ks_matrix 110 8.4 0.000 0.001 28.876 29.051 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.019 28.876 29.051 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.117 28.118 init_scf_loop 7 6.6 0.000 0.006 26.700 26.702 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.477 26.632 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.094 23.309 apply_single 62 13.6 0.000 0.000 23.094 23.309 cp_fm_syevd 40 13.0 0.000 0.000 22.983 23.123 prepare_preconditioner 7 7.6 0.000 0.000 21.795 21.824 make_preconditioner 7 8.6 0.000 0.006 21.795 21.824 ot_new_cg_direction 55 11.6 0.001 0.001 21.055 21.055 cp_fm_redistribute_end 40 14.0 9.123 18.200 9.128 18.202 cp_fm_syevd_base 40 14.0 9.065 18.143 9.065 18.143 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.775 17.208 calculate_rho_elec 110 8.6 0.030 0.033 16.775 17.208 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.988 15.200 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.632 14.737 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.617 14.677 mp_sum_l 4764 12.2 12.527 13.442 12.527 13.442 init_scf_run 5 5.8 0.000 0.001 12.534 12.535 scf_env_initial_rho_setup 5 6.8 0.001 0.004 12.534 12.535 calculate_dm_sparse 110 9.5 0.000 0.001 11.707 11.898 pw_transfer 1645 12.4 0.078 0.102 11.534 11.802 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 11.397 11.669 density_rs2pw 110 9.6 0.006 0.007 11.081 11.611 qs_vxc_create 110 10.4 0.002 0.005 10.377 10.423 fft_wrap_pw1pw2_240 915 15.0 1.142 1.236 9.988 10.220 cp_fm_cholesky_invert 7 10.6 10.151 10.160 10.151 10.160 dbcsr_mm_accdrv_process 154766 15.8 5.713 6.135 9.170 10.102 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.009 10.090 check_diag 80 13.5 8.686 8.951 9.558 9.689 acc_transpose_blocks 69360 15.2 0.325 0.357 8.132 8.522 sum_up_and_integrate 60 10.3 0.001 0.002 8.483 8.494 integrate_v_rspace 60 11.3 0.002 0.003 8.466 8.477 fft3d_pb 915 16.0 2.399 2.690 8.188 8.466 transfer_rs2pw 445 10.6 0.007 0.008 7.831 8.317 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 8.122 8.138 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.714 7.760 calculate_first_density_matrix 1 7.0 0.000 0.004 7.691 7.704 multiply_cannon_metrocomm1 69360 15.2 0.096 0.106 4.727 7.572 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.251 7.503 make_m2s 2890 13.2 0.078 0.087 6.393 7.007 xc_vxc_pw_create 60 11.3 0.039 0.049 6.938 6.984 make_full_single_inverse 7 9.6 0.001 0.003 6.908 6.937 make_images 2890 14.2 0.240 0.260 6.287 6.902 xc_pw_derive 510 13.4 0.005 0.007 6.128 6.210 acc_transpose_blocks_kernels 69360 16.2 0.795 0.851 5.618 5.846 mp_alltoall_z22v 2340 17.7 5.217 5.455 5.217 5.455 jit_kernel_transpose 5 15.0 4.823 5.018 4.823 5.018 mp_waitany 7680 13.5 4.524 4.983 4.524 4.983 potential_pw2rs 60 12.3 0.003 0.003 4.723 4.750 multiply_cannon_metrocomm4 67915 15.2 0.190 0.211 2.038 4.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=230.508000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=565.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 27cc8e44f4d8c088fc66a98761d7bc19236bc7ef Summary: empty Status: OK