=== 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: 03c4f52a6f60150613a1441cdb885f0593e76f8d ################# 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/01 job id: 50426890 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/02 job id: 50426891 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/03 job id: 50426892 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/04 job id: 50426893 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/05 job id: 50426894 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/06 job id: 50426895 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/07 job id: 50426896 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/08 job id: 50426897 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/09 job id: 50426898 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/10 job id: 50426899 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/11 job id: 50426900 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/12 job id: 50426901 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/13 job id: 50426902 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/14 job id: 50426903 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/15 job id: 50426904 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/16 job id: 50426905 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/17 job id: 50426906 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/18 job id: 50426907 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/19 job id: 50426908 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/20 job id: 50426909 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/21 job id: 50426910 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/22 job id: 50426911 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/23 job id: 50426912 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/24 job id: 50426913 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/25 job id: 50426914 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/26 job id: 50426915 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/27 job id: 50426916 --- 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/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 0.021 0.034 133.539 133.540 farming_run 1 2.0 133.028 133.029 133.508 133.511 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.489035E+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 0.012 0.031 114.926 114.927 qs_energies 1 2.0 0.000 0.000 114.720 114.721 mp2_main 1 3.0 0.000 0.000 112.598 112.600 mp2_gpw_main 1 4.0 0.027 0.033 111.558 111.560 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.644 93.055 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.634 55.045 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.165 41.051 46.164 get_2c_integrals 1 6.0 0.008 0.009 37.218 37.836 integrate_v_rspace 273 8.0 0.438 0.453 24.633 29.629 pw_transfer 6555 10.6 0.380 0.393 26.861 27.423 grid_integrate_task_list 273 9.0 20.534 26.004 20.534 26.004 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.465 25.881 fft_wrap_pw1pw2_100 2178 12.4 0.029 0.032 23.014 23.409 compute_2c_integrals 1 7.0 0.002 0.002 19.539 19.540 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.641 19.254 mp2_eri_2c_integrate_gpw 1 9.0 2.364 2.413 18.640 19.253 rpa_ri_compute_en 1 5.0 0.019 0.021 18.810 18.978 cp_fm_cholesky_decompose 12 8.2 17.619 18.261 17.619 18.261 cholesky_decomp 1 7.0 0.000 0.000 16.519 17.153 fft3d_s 5443 13.4 16.121 16.425 16.142 16.446 ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.319 10.767 15.319 calculate_wavefunction 272 8.0 5.403 5.546 12.315 12.976 rpa_num_int 1 6.0 0.000 0.001 10.636 10.645 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.611 10.631 calc_mat_Q 8 8.0 0.000 0.000 9.471 9.566 contract_S_to_Q 8 9.0 0.000 0.000 8.893 8.985 calc_potential_gpw 544 9.5 0.004 0.005 8.287 8.821 parallel_gemm_fm 14 9.1 0.000 0.000 8.482 8.573 parallel_gemm_fm_cosma 14 10.1 8.482 8.573 8.482 8.573 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.114 8.498 potential_pw2rs 545 10.0 0.106 0.108 7.489 8.168 collocate_single_gaussian 272 10.0 0.039 0.041 7.352 7.686 create_integ_mat 1 6.0 0.015 0.028 7.670 7.679 array2fm 1 7.0 0.000 0.000 6.603 7.113 pw_scatter_s 2720 13.7 4.340 4.490 4.340 4.490 pw_gather_s 2722 13.2 3.456 3.820 3.456 3.820 array2fm_buffer_send 1 8.0 2.889 3.152 2.889 3.152 pw_poisson_solve 545 10.5 1.121 1.179 2.221 2.501 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.559935, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2805.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.059 422.287 422.288 farming_run 1 2.0 421.332 421.389 422.189 422.238 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.236083E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.034 217.284 217.285 qs_energies 1 2.0 0.001 0.009 217.048 217.055 scf_env_do_scf 1 3.0 0.000 0.000 115.213 115.213 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.286 114.296 rebuild_ks_matrix 4 6.0 0.000 0.000 114.285 114.295 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.064 114.285 114.295 hfx_ks_matrix 4 8.0 0.001 0.001 113.927 113.932 integrate_four_center 4 9.0 0.152 0.476 113.926 113.931 integrate_four_center_main 4 10.0 0.094 0.443 102.309 105.611 integrate_four_center_bin 267 11.0 102.216 105.538 102.216 105.538 mp2_main 1 3.0 0.001 0.038 101.538 101.546 mp2_gpw_main 1 4.0 0.050 0.091 100.457 100.466 init_scf_loop 1 4.0 0.000 0.000 97.354 97.355 mp2_ri_gpw_compute_in 1 5.0 0.064 0.072 73.892 74.986 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.014 53.724 54.815 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 41.622 46.402 integrate_v_rspace 95 8.0 0.396 0.560 28.104 32.702 pw_transfer 2240 10.6 0.146 0.168 29.499 29.973 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.511 28.936 ao_to_mo_and_store_B_mult_1 91 7.0 10.430 28.603 10.430 28.603 grid_integrate_task_list 95 9.0 23.516 28.338 23.516 28.338 mp2_ri_gpw_compute_en 1 5.0 0.056 0.063 26.380 28.049 fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.259 26.652 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.857 1.923 24.633 24.643 get_2c_integrals 1 6.0 0.003 0.022 20.075 20.107 compute_2c_integrals 1 7.0 0.003 0.005 19.054 19.062 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.609 18.930 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.875 18.608 18.929 fft3d_s 1823 13.4 18.472 18.821 18.486 18.835 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.857 17.857 calculate_wavefunction 91 8.0 2.009 2.049 9.620 9.887 potential_pw2rs 186 10.0 0.033 0.034 8.428 9.077 mp2_ri_gpw_compute_en_expansio 172 7.0 0.555 0.586 8.723 9.040 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.155 8.576 local_gemm 172 8.0 8.168 8.485 8.168 8.485 calc_potential_gpw 182 9.5 0.002 0.002 7.904 8.137 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.523 7.662 8.042 collocate_single_gaussian 91 10.0 0.018 0.081 7.738 8.027 mp_sync 37 10.5 3.581 7.182 3.581 7.182 integrate_four_center_load 4 10.0 0.000 0.000 6.756 6.760 hfx_load_balance 1 11.0 0.000 0.000 6.756 6.759 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.427 6.345 6.427 mp_sendrecv_dm3 2068 8.0 5.689 6.075 5.689 6.075 pw_gather_s 912 13.2 4.484 5.079 4.484 5.079 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.457648, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1496.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 453.103616E+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 1456697. 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 0.008 0.029 55.031 55.033 qs_mol_dyn_low 1 2.0 0.003 0.003 54.824 54.833 qs_forces 11 3.9 0.002 0.002 54.766 54.766 qs_energies 11 4.9 0.002 0.002 53.280 53.299 scf_env_do_scf 11 5.9 0.000 0.001 47.137 47.138 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.067 45.068 qs_scf_new_mos 108 7.5 0.000 0.001 35.025 35.348 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.024 35.348 dbcsr_multiply_generic 2286 12.5 0.094 0.098 34.674 35.139 ot_scf_mini 108 9.5 0.002 0.002 33.310 33.514 multiply_cannon 2286 13.5 0.192 0.204 26.806 28.170 multiply_cannon_loop 2286 14.5 1.814 1.911 26.129 27.515 velocity_verlet 10 3.0 0.001 0.002 25.913 25.913 ot_mini 108 10.5 0.001 0.001 20.144 20.381 qs_ot_get_derivative 108 11.5 0.001 0.001 17.128 17.327 mp_waitall_1 245248 16.5 8.919 15.266 8.919 15.266 multiply_cannon_metrocomm3 54864 15.5 0.073 0.077 6.366 13.047 multiply_cannon_multrec 54864 15.5 3.632 5.657 7.742 11.118 qs_ot_get_p 119 10.4 0.001 0.001 8.409 8.731 rebuild_ks_matrix 119 8.3 0.000 0.000 7.845 7.992 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.845 7.992 mp_sum_l 7287 12.8 5.937 7.400 5.937 7.400 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.918 7.049 multiply_cannon_sync_h2d 54864 15.5 5.166 6.372 5.166 6.372 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.126 6.250 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.532 5.995 dbcsr_mm_accdrv_process 76910 16.1 1.831 2.867 4.023 5.756 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.437 5.479 init_scf_run 11 5.9 0.000 0.001 4.834 4.834 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.833 4.834 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.548 4.548 sum_up_and_integrate 119 10.3 0.001 0.002 4.428 4.434 integrate_v_rspace 119 11.3 0.002 0.002 4.417 4.424 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.353 4.353 cp_fm_redistribute_end 50 14.0 2.220 4.330 2.225 4.332 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.124 4.281 calculate_rho_elec 119 8.7 0.011 0.016 4.124 4.280 cp_fm_diag_elpa_base 50 14.0 2.102 4.219 2.105 4.229 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.940 3.143 apply_single 119 13.6 0.000 0.000 2.940 3.143 calculate_dm_sparse 119 9.5 0.000 0.000 2.954 3.110 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.911 2.927 jit_kernel_multiply 13 15.8 2.128 2.817 2.128 2.817 ot_diis_step 108 11.5 0.006 0.006 2.724 2.724 acc_transpose_blocks 54864 15.5 0.228 0.249 2.207 2.710 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.562 2.630 calculate_first_density_matrix 1 7.0 0.000 0.001 2.575 2.583 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.435 2.436 density_rs2pw 119 9.7 0.004 0.004 2.096 2.209 wfi_extrapolate 11 7.9 0.001 0.001 2.186 2.187 grid_integrate_task_list 119 12.3 2.014 2.105 2.014 2.105 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.031 2.098 init_scf_loop 11 6.9 0.000 0.000 2.053 2.053 mp_sum_d 4137 12.0 1.398 1.973 1.398 1.973 potential_pw2rs 119 12.3 0.004 0.004 1.805 1.820 pw_transfer 1439 11.6 0.051 0.056 1.637 1.707 make_m2s 4572 13.5 0.053 0.055 1.616 1.670 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.561 1.634 make_images 4572 14.5 0.134 0.140 1.534 1.588 mp_alltoall_d11v 2130 13.8 1.347 1.548 1.347 1.548 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.412 1.447 acc_transpose_blocks_sync 164592 16.5 1.192 1.421 1.192 1.421 grid_collocate_task_list 119 9.7 1.353 1.414 1.353 1.414 transfer_rs2pw 487 10.6 0.005 0.006 1.329 1.412 mp_waitany 12084 13.8 1.243 1.347 1.243 1.347 fft3d_ps 1201 14.6 0.369 0.475 1.273 1.338 transfer_pw2rs 487 13.2 0.006 0.007 1.323 1.334 fft_wrap_pw1pw2_140 487 13.2 0.108 0.116 1.215 1.287 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.753 1.139 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.033000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.363636, yerr=0.881396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.919040E+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 904897. 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 0.055 0.129 38.467 38.524 qs_mol_dyn_low 1 2.0 0.003 0.003 38.137 38.144 qs_forces 11 3.9 0.002 0.003 38.082 38.084 qs_energies 11 4.9 0.002 0.002 36.423 36.427 scf_env_do_scf 11 5.9 0.000 0.001 31.429 31.430 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.067 29.069 dbcsr_multiply_generic 2286 12.5 0.101 0.105 21.915 22.264 qs_scf_new_mos 108 7.5 0.001 0.001 20.547 20.771 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.546 20.770 ot_scf_mini 108 9.5 0.002 0.003 19.635 19.797 multiply_cannon 2286 13.5 0.210 0.218 16.809 18.243 velocity_verlet 10 3.0 0.001 0.002 18.127 18.128 multiply_cannon_loop 2286 14.5 1.189 1.257 15.665 17.201 ot_mini 108 10.5 0.001 0.001 12.096 12.325 mp_waitall_1 200699 16.5 5.413 10.654 5.413 10.654 qs_ot_get_derivative 108 11.5 0.001 0.001 9.737 9.900 multiply_cannon_metrocomm3 27432 15.5 0.073 0.075 4.001 9.424 multiply_cannon_multrec 27432 15.5 1.822 4.129 6.203 9.082 rebuild_ks_matrix 119 8.3 0.000 0.000 6.702 6.844 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.702 6.844 dbcsr_mm_accdrv_process 47894 16.0 3.555 5.962 4.299 6.412 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.894 6.023 qs_ot_get_p 119 10.4 0.001 0.001 4.633 4.858 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.628 4.539 mp_sum_l 7287 12.8 2.078 4.056 2.078 4.056 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.067 4.049 apply_single 119 13.6 0.000 0.000 3.067 4.049 init_scf_run 11 5.9 0.000 0.001 3.807 3.807 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.807 3.807 sum_up_and_integrate 119 10.3 0.001 0.001 3.649 3.653 integrate_v_rspace 119 11.3 0.002 0.002 3.635 3.640 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.574 3.602 calculate_rho_elec 119 8.7 0.021 0.024 3.574 3.601 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.998 3.017 make_m2s 4572 13.5 0.052 0.053 2.573 2.909 make_images 4572 14.5 0.207 0.247 2.483 2.822 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.602 2.602 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.298 2.383 init_scf_loop 11 6.9 0.000 0.000 2.341 2.341 ot_diis_step 108 11.5 0.011 0.011 2.310 2.311 calculate_first_density_matrix 1 7.0 0.000 0.000 2.305 2.307 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.289 2.290 cp_fm_redistribute_end 50 14.0 1.160 2.265 1.163 2.267 cp_fm_diag_elpa_base 50 14.0 1.072 2.173 1.100 2.212 multiply_cannon_sync_h2d 27432 15.5 1.681 2.176 1.681 2.176 calculate_dm_sparse 119 9.5 0.000 0.001 2.048 2.128 grid_integrate_task_list 119 12.3 1.843 1.957 1.843 1.957 acc_transpose_blocks 27432 15.5 0.116 0.121 1.605 1.945 density_rs2pw 119 9.7 0.004 0.004 1.872 1.930 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.884 1.886 jit_kernel_multiply 9 16.3 0.685 1.863 0.685 1.863 pw_transfer 1439 11.6 0.065 0.068 1.822 1.859 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.731 1.769 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.689 1.729 make_images_data 4572 15.5 0.049 0.055 1.221 1.545 prepare_preconditioner 11 7.9 0.000 0.000 1.460 1.485 make_preconditioner 11 8.9 0.000 0.001 1.460 1.485 wfi_extrapolate 11 7.9 0.001 0.001 1.444 1.444 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.083 1.427 fft_wrap_pw1pw2_140 487 13.2 0.128 0.132 1.387 1.425 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.362 1.418 potential_pw2rs 119 12.3 0.006 0.006 1.400 1.404 fft3d_ps 1201 14.6 0.521 0.576 1.362 1.393 grid_collocate_task_list 119 9.7 1.291 1.360 1.291 1.360 mp_alltoall_d11v 2130 13.8 1.183 1.300 1.183 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.254 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.204 1.249 transfer_rs2pw 487 10.6 0.005 0.005 1.042 1.110 mp_sum_d 4137 12.0 0.537 1.004 0.537 1.004 acc_transpose_blocks_sync 82296 16.5 0.810 0.946 0.810 0.946 mp_allgather_i34 2286 14.5 0.567 0.944 0.567 0.944 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.928 0.928 transfer_pw2rs 487 13.2 0.004 0.005 0.878 0.882 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.864 0.878 acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.653 0.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.524000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.545455, yerr=1.671343 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 521.887744E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.025 32.331 32.332 qs_mol_dyn_low 1 2.0 0.003 0.003 32.084 32.091 qs_forces 11 3.9 0.003 0.012 31.925 31.926 qs_energies 11 4.9 0.002 0.004 30.381 30.383 scf_env_do_scf 11 5.9 0.000 0.001 25.359 25.359 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.972 22.972 dbcsr_multiply_generic 2286 12.5 0.095 0.100 17.182 17.268 qs_scf_new_mos 108 7.5 0.001 0.001 15.357 15.370 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.357 15.369 velocity_verlet 10 3.0 0.001 0.002 15.111 15.116 ot_scf_mini 108 9.5 0.002 0.002 14.602 14.617 multiply_cannon 2286 13.5 0.194 0.198 13.844 14.602 multiply_cannon_loop 2286 14.5 0.864 0.902 13.071 13.860 ot_mini 108 10.5 0.001 0.001 9.066 9.083 qs_ot_get_derivative 108 11.5 0.001 0.001 7.581 7.595 multiply_cannon_multrec 18288 15.5 1.875 2.837 7.087 7.381 dbcsr_mm_accdrv_process 38222 16.0 5.060 5.935 5.119 6.000 rebuild_ks_matrix 119 8.3 0.000 0.001 5.940 5.963 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.034 5.939 5.962 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.229 5.252 init_scf_run 11 5.9 0.000 0.001 3.801 3.802 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.801 3.801 mp_waitall_1 158411 16.6 2.563 3.685 2.563 3.685 sum_up_and_integrate 119 10.3 0.001 0.003 3.523 3.528 integrate_v_rspace 119 11.3 0.003 0.004 3.509 3.517 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.838 3.470 qs_ot_get_p 119 10.4 0.001 0.003 3.303 3.334 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.226 3.231 calculate_rho_elec 119 8.7 0.031 0.031 3.226 3.230 calculate_first_density_matrix 1 7.0 0.000 0.001 2.576 2.577 multiply_cannon_metrocomm3 18288 15.5 0.049 0.051 1.446 2.431 init_scf_loop 11 6.9 0.000 0.000 2.370 2.370 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.042 2.358 apply_single 119 13.6 0.000 0.000 2.042 2.357 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.200 2.205 make_m2s 4572 13.5 0.044 0.046 1.874 2.014 calculate_dm_sparse 119 9.5 0.000 0.001 1.978 1.987 density_rs2pw 119 9.7 0.004 0.004 1.797 1.962 make_images 4572 14.5 0.193 0.205 1.789 1.929 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.923 1.924 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.905 1.906 grid_integrate_task_list 119 12.3 1.814 1.893 1.814 1.893 pw_transfer 1439 11.6 0.065 0.068 1.835 1.845 acc_transpose_blocks 18288 15.5 0.080 0.082 1.693 1.772 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.742 1.754 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.695 1.703 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.682 1.688 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.662 1.671 cp_fm_diag_elpa_base 50 14.0 1.639 1.650 1.660 1.669 prepare_preconditioner 11 7.9 0.000 0.000 1.618 1.623 make_preconditioner 11 8.9 0.000 0.001 1.618 1.623 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.482 1.566 ot_diis_step 108 11.5 0.011 0.012 1.470 1.470 fft_wrap_pw1pw2_140 487 13.2 0.179 0.182 1.416 1.429 mp_sum_l 7287 12.8 1.071 1.402 1.071 1.402 potential_pw2rs 119 12.3 0.007 0.008 1.328 1.333 grid_collocate_task_list 119 9.7 1.232 1.329 1.232 1.329 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.318 1.323 fft3d_ps 1201 14.6 0.546 0.567 1.297 1.308 wfi_extrapolate 11 7.9 0.001 0.001 1.173 1.173 multiply_cannon_sync_h2d 18288 15.5 1.054 1.169 1.054 1.169 transfer_rs2pw 487 10.6 0.005 0.005 0.991 1.161 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.990 0.991 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.941 0.956 make_images_data 4572 15.5 0.049 0.053 0.760 0.922 acc_transpose_blocks_kernels 18288 16.5 0.218 0.227 0.854 0.879 hybrid_alltoall_any 4725 16.4 0.059 0.116 0.665 0.839 transfer_pw2rs 487 13.2 0.004 0.004 0.802 0.804 acc_transpose_blocks_sync 54864 16.5 0.740 0.793 0.740 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.781 0.783 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.003 0.676 0.732 mp_alltoall_d11v 2130 13.8 0.630 0.722 0.630 0.722 transfer_rs2pw_140 130 11.5 0.117 0.122 0.541 0.709 mp_waitany 9880 13.7 0.547 0.693 0.547 0.693 cp_fm_cholesky_invert 11 10.9 0.683 0.687 0.683 0.687 mp_alltoall_z22v 1201 16.6 0.605 0.672 0.605 0.672 jit_kernel_transpose 5 15.6 0.636 0.662 0.636 0.662 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.332000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.515328E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 36.125 36.127 qs_mol_dyn_low 1 2.0 0.003 0.003 35.913 35.921 qs_forces 11 3.9 0.002 0.003 35.853 35.853 qs_energies 11 4.9 0.002 0.002 34.152 34.159 scf_env_do_scf 11 5.9 0.000 0.001 29.192 29.194 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.869 25.869 dbcsr_multiply_generic 2286 12.5 0.102 0.104 19.767 19.941 velocity_verlet 10 3.0 0.002 0.002 18.306 18.308 qs_scf_new_mos 108 7.5 0.001 0.001 17.780 17.833 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.780 17.832 ot_scf_mini 108 9.5 0.002 0.003 16.749 16.797 multiply_cannon 2286 13.5 0.218 0.225 15.965 16.436 multiply_cannon_loop 2286 14.5 1.525 1.639 15.036 15.462 ot_mini 108 10.5 0.001 0.001 10.275 10.335 multiply_cannon_multrec 27432 15.5 2.454 3.145 8.995 9.294 qs_ot_get_derivative 108 11.5 0.001 0.001 8.423 8.473 dbcsr_mm_accdrv_process 47916 15.9 6.038 7.685 6.438 7.747 rebuild_ks_matrix 119 8.3 0.000 0.000 6.331 6.370 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.330 6.370 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.609 5.642 qs_ot_get_p 119 10.4 0.001 0.002 3.625 3.709 init_scf_run 11 5.9 0.000 0.001 3.582 3.582 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.582 3.582 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.011 3.497 sum_up_and_integrate 119 10.3 0.001 0.001 3.472 3.487 integrate_v_rspace 119 11.3 0.003 0.003 3.461 3.476 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.360 3.399 calculate_rho_elec 119 8.7 0.040 0.046 3.360 3.398 init_scf_loop 11 6.9 0.000 0.000 3.305 3.305 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.185 2.644 apply_single 119 13.6 0.000 0.000 2.185 2.644 acc_transpose_blocks 27432 15.5 0.122 0.126 2.384 2.516 prepare_preconditioner 11 7.9 0.000 0.000 2.481 2.488 make_preconditioner 11 8.9 0.000 0.001 2.481 2.488 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.090 2.413 make_m2s 4572 13.5 0.054 0.056 2.270 2.376 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.319 2.343 make_images 4572 14.5 0.274 0.335 2.163 2.268 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.198 2.210 calculate_first_density_matrix 1 7.0 0.000 0.000 2.202 2.204 calculate_dm_sparse 119 9.5 0.000 0.000 2.133 2.190 mp_waitall_1 137007 16.6 1.640 2.093 1.640 2.093 pw_transfer 1439 11.6 0.064 0.068 1.977 2.012 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.885 1.924 grid_integrate_task_list 119 12.3 1.825 1.913 1.825 1.913 density_rs2pw 119 9.7 0.004 0.004 1.796 1.907 ot_diis_step 108 11.5 0.012 0.013 1.812 1.813 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.800 1.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.780 1.781 mp_sum_l 7287 12.8 1.100 1.753 1.100 1.753 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.613 1.623 fft_wrap_pw1pw2_140 487 13.2 0.227 0.234 1.567 1.606 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.564 1.573 cp_fm_diag_elpa_base 50 14.0 1.530 1.548 1.562 1.571 acc_transpose_blocks_sync 82296 16.5 1.421 1.549 1.421 1.549 fft3d_ps 1201 14.6 0.592 0.654 1.374 1.398 grid_collocate_task_list 119 9.7 1.249 1.334 1.249 1.334 wfi_extrapolate 11 7.9 0.001 0.001 1.328 1.328 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.289 1.307 potential_pw2rs 119 12.3 0.009 0.009 1.276 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.229 1.239 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.685 1.171 cp_fm_upper_to_full 72 14.2 0.808 1.148 0.808 1.148 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.121 1.121 jit_kernel_multiply 6 16.7 0.334 1.067 0.334 1.067 dbcsr_complete_redistribute 329 12.2 0.121 0.145 0.741 1.024 transfer_rs2pw 487 10.6 0.004 0.005 0.879 0.995 make_images_data 4572 15.5 0.050 0.054 0.830 0.950 hybrid_alltoall_any 4725 16.4 0.067 0.157 0.703 0.889 mp_alltoall_d11v 2130 13.8 0.742 0.878 0.742 0.878 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.874 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.556 0.829 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.813 0.822 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.810 0.815 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.127000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.909091, yerr=2.391445 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 623.013888E+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 0.009 0.028 28.389 28.391 qs_mol_dyn_low 1 2.0 0.003 0.003 28.223 28.232 qs_forces 11 3.9 0.002 0.003 28.166 28.166 qs_energies 11 4.9 0.002 0.002 26.441 26.444 scf_env_do_scf 11 5.9 0.000 0.001 21.796 21.796 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.313 19.313 velocity_verlet 10 3.0 0.001 0.002 14.593 14.596 dbcsr_multiply_generic 2286 12.5 0.096 0.100 12.896 12.974 qs_scf_new_mos 108 7.5 0.001 0.001 11.644 11.666 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.644 11.665 ot_scf_mini 108 9.5 0.002 0.002 10.939 10.960 multiply_cannon 2286 13.5 0.223 0.232 10.333 10.858 multiply_cannon_loop 2286 14.5 0.645 0.664 9.426 9.598 ot_mini 108 10.5 0.001 0.001 6.272 6.298 multiply_cannon_multrec 9144 15.5 1.655 1.836 5.906 6.092 rebuild_ks_matrix 119 8.3 0.000 0.000 5.788 5.815 qs_ks_build_kohn_sham_matrix 119 9.3 0.016 0.040 5.787 5.814 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.126 5.149 qs_ot_get_derivative 108 11.5 0.001 0.001 4.992 5.013 dbcsr_mm_accdrv_process 12550 15.8 3.654 4.166 4.141 4.208 sum_up_and_integrate 119 10.3 0.001 0.001 3.416 3.422 integrate_v_rspace 119 11.3 0.003 0.004 3.406 3.411 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.377 3.384 calculate_rho_elec 119 8.7 0.060 0.061 3.377 3.383 init_scf_run 11 5.9 0.000 0.001 3.214 3.214 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.213 3.213 qs_ot_get_p 119 10.4 0.046 0.054 2.863 2.893 init_scf_loop 11 6.9 0.000 0.000 2.464 2.465 pw_transfer 1439 11.6 0.065 0.067 2.101 2.112 calculate_first_density_matrix 1 7.0 0.000 0.001 2.079 2.080 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.008 2.020 grid_integrate_task_list 119 12.3 1.869 1.930 1.869 1.930 make_m2s 4572 13.5 0.033 0.034 1.766 1.915 density_rs2pw 119 9.7 0.003 0.004 1.760 1.837 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.826 1.828 make_images 4572 14.5 0.269 0.301 1.677 1.825 mp_waitall_1 115863 16.7 1.309 1.759 1.309 1.759 calculate_dm_sparse 119 9.5 0.000 0.000 1.734 1.753 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.700 1.718 prepare_preconditioner 11 7.9 0.000 0.000 1.680 1.684 make_preconditioner 11 8.9 0.000 0.000 1.680 1.684 fft_wrap_pw1pw2_140 487 13.2 0.325 0.332 1.670 1.682 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.574 1.601 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.585 1.586 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.527 1.528 acc_transpose_blocks 9144 15.5 0.044 0.045 1.421 1.452 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.362 1.370 fft3d_ps 1201 14.6 0.648 0.661 1.360 1.369 grid_collocate_task_list 119 9.7 1.297 1.364 1.297 1.364 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.332 1.344 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.309 1.317 cp_fm_diag_elpa_base 50 14.0 1.282 1.298 1.308 1.316 ot_diis_step 108 11.5 0.013 0.013 1.268 1.268 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.207 1.242 apply_single 119 13.6 0.000 0.000 1.207 1.242 potential_pw2rs 119 12.3 0.010 0.010 1.228 1.232 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.219 1.219 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.125 1.130 wfi_extrapolate 11 7.9 0.001 0.001 1.083 1.083 jit_kernel_multiply 6 15.4 0.447 1.008 0.447 1.008 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.746 0.960 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.926 make_images_data 4572 15.5 0.043 0.047 0.760 0.923 transfer_rs2pw 487 10.6 0.004 0.004 0.764 0.853 mp_alltoall_d11v 2130 13.8 0.762 0.851 0.762 0.851 cp_fm_cholesky_invert 11 10.9 0.843 0.846 0.843 0.846 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.814 0.820 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.785 acc_transpose_blocks_sync 27432 16.5 0.719 0.746 0.719 0.746 qs_env_update_s_mstruct 11 6.9 0.001 0.009 0.663 0.713 transfer_pw2rs 487 13.2 0.003 0.004 0.657 0.662 acc_transpose_blocks_kernels 9144 16.5 0.118 0.119 0.643 0.647 mp_allgather_i34 2286 14.5 0.225 0.631 0.225 0.631 mp_alltoall_z22v 1201 16.6 0.586 0.621 0.586 0.621 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.360 0.621 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.391000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.090909, yerr=3.629539 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 783.241216E+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 0.011 0.030 42.253 42.254 qs_mol_dyn_low 1 2.0 0.003 0.003 42.061 42.070 qs_forces 11 3.9 0.002 0.002 42.002 42.003 qs_energies 11 4.9 0.001 0.002 40.007 40.011 scf_env_do_scf 11 5.9 0.001 0.001 34.458 34.458 scf_env_do_scf_inner_loop 108 6.5 0.004 0.008 26.678 26.679 velocity_verlet 10 3.0 0.002 0.002 23.872 23.878 dbcsr_multiply_generic 2286 12.5 0.103 0.106 18.743 18.997 qs_scf_new_mos 108 7.5 0.001 0.001 17.034 17.129 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.033 17.128 ot_scf_mini 108 9.5 0.002 0.002 15.871 15.978 multiply_cannon 2286 13.5 0.294 0.303 14.905 15.885 multiply_cannon_loop 2286 14.5 0.852 0.867 13.651 14.662 ot_mini 108 10.5 0.001 0.001 9.665 9.782 multiply_cannon_multrec 9144 15.5 3.308 4.567 8.765 8.906 init_scf_loop 11 6.9 0.000 0.000 7.754 7.755 qs_ot_get_derivative 108 11.5 0.001 0.001 7.594 7.699 rebuild_ks_matrix 119 8.3 0.000 0.000 7.229 7.371 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.228 7.371 prepare_preconditioner 11 7.9 0.000 0.000 6.729 6.743 make_preconditioner 11 8.9 0.000 0.001 6.729 6.743 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.518 6.647 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.256 6.622 dbcsr_mm_accdrv_process 12550 15.8 4.855 6.492 5.321 6.585 cp_fm_upper_to_full 72 14.2 3.154 4.573 3.154 4.573 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.170 4.178 calculate_rho_elec 119 8.7 0.117 0.120 4.170 4.177 sum_up_and_integrate 119 10.3 0.001 0.001 3.791 3.798 integrate_v_rspace 119 11.3 0.003 0.004 3.781 3.788 init_scf_run 11 5.9 0.000 0.001 3.504 3.504 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.503 3.504 qs_ot_get_p 119 10.4 0.062 0.068 3.351 3.489 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.779 3.176 mp_waitall_1 94719 16.7 2.176 3.150 2.176 3.150 pw_transfer 1439 11.6 0.068 0.069 3.016 3.022 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.918 2.923 dbcsr_complete_redistribute 329 12.2 0.282 0.288 1.985 2.793 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.209 2.516 apply_single 119 13.6 0.000 0.000 2.209 2.515 fft_wrap_pw1pw2_140 487 13.2 0.652 0.656 2.502 2.508 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.688 2.502 make_m2s 4572 13.5 0.037 0.037 2.306 2.473 make_images 4572 14.5 0.353 0.388 2.186 2.354 mp_alltoall_i22 627 13.8 1.448 2.295 1.448 2.295 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.467 2.273 calculate_dm_sparse 119 9.5 0.000 0.000 2.228 2.253 density_rs2pw 119 9.7 0.003 0.004 2.206 2.216 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.279 2.138 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.025 2.081 grid_integrate_task_list 119 12.3 2.066 2.080 2.066 2.080 calculate_first_density_matrix 1 7.0 0.000 0.000 2.057 2.058 ot_diis_step 108 11.5 0.014 0.014 2.033 2.034 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.930 1.931 fft3d_ps 1201 14.6 0.869 0.887 1.834 1.842 acc_transpose_blocks 9144 15.5 0.045 0.046 1.785 1.810 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.788 1.789 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.769 1.769 mp_sum_l 7287 12.8 0.978 1.757 0.978 1.757 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.580 1.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.544 1.580 grid_collocate_task_list 119 9.7 1.512 1.526 1.512 1.526 wfi_extrapolate 11 7.9 0.001 0.001 1.385 1.385 cp_fm_cholesky_invert 11 10.9 1.368 1.371 1.368 1.371 potential_pw2rs 119 12.3 0.014 0.014 1.337 1.339 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.299 1.315 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.306 1.306 cp_fm_diag_elpa_base 50 14.0 1.162 1.214 1.305 1.305 hybrid_alltoall_any 4725 16.4 0.092 0.150 1.043 1.295 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.227 1.237 make_images_data 4572 15.5 0.048 0.051 0.988 1.192 mp_alltoall_d11v 2130 13.8 1.119 1.136 1.119 1.136 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.096 1.115 acc_transpose_blocks_sync 27432 16.5 1.084 1.111 1.084 1.111 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.036 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.921 0.935 qs_create_task_list 11 7.9 0.000 0.000 0.926 0.934 generate_qs_task_list 11 8.9 0.367 0.386 0.925 0.934 mp_alltoall_z22v 1201 16.6 0.828 0.853 0.828 0.853 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.254000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=731.545455, yerr=16.875823 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 502.521856E+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 0.009 0.028 81.363 81.364 qs_mol_dyn_low 1 2.0 0.003 0.003 81.113 81.125 qs_forces 11 3.9 0.003 0.003 81.011 81.012 qs_energies 11 4.9 0.002 0.003 78.175 78.196 scf_env_do_scf 11 5.9 0.000 0.001 69.349 69.351 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.901 63.902 dbcsr_multiply_generic 2055 12.4 0.105 0.107 50.821 51.060 qs_scf_new_mos 99 7.5 0.000 0.001 47.015 47.131 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.015 47.130 ot_scf_mini 99 9.5 0.002 0.002 44.677 44.748 multiply_cannon 2055 13.4 0.184 0.189 42.464 43.321 velocity_verlet 10 3.0 0.017 0.044 43.043 43.044 multiply_cannon_loop 2055 14.4 1.775 1.808 41.479 42.266 ot_mini 99 10.5 0.001 0.001 26.573 26.652 qs_ot_get_derivative 99 11.5 0.001 0.001 19.795 19.868 multiply_cannon_multrec 49320 15.4 11.395 11.991 17.379 18.139 rebuild_ks_matrix 110 8.3 0.000 0.001 14.393 14.467 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.393 14.467 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.620 12.689 mp_waitall_1 220248 16.4 10.622 11.419 10.622 11.419 multiply_cannon_sync_h2d 49320 15.4 9.662 10.297 9.662 10.297 qs_ot_get_p 110 10.4 0.001 0.002 9.700 9.801 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.628 8.170 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.206 7.704 apply_single 110 13.6 0.000 0.001 7.205 7.703 multiply_cannon_metrocomm3 49320 15.4 0.083 0.085 6.511 7.614 sum_up_and_integrate 110 10.3 0.001 0.002 6.926 6.939 integrate_v_rspace 110 11.3 0.003 0.003 6.901 6.920 init_scf_run 11 5.9 0.000 0.001 6.769 6.769 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.769 6.769 ot_diis_step 99 11.5 0.006 0.006 6.590 6.590 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.533 6.551 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.235 6.367 calculate_rho_elec 110 8.6 0.020 0.025 6.235 6.366 dbcsr_mm_accdrv_process 87628 16.1 3.037 3.112 5.853 6.142 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.689 5.689 init_scf_loop 11 6.9 0.000 0.000 5.417 5.418 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.301 5.347 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.120 5.146 cp_fm_diag_elpa_base 48 14.0 5.107 5.134 5.118 5.144 mp_sum_l 6594 12.7 4.027 4.783 4.027 4.783 wfi_extrapolate 11 7.9 0.001 0.001 4.029 4.029 make_m2s 4110 13.4 0.061 0.065 3.870 3.995 make_images 4110 14.4 0.178 0.191 3.775 3.902 calculate_dm_sparse 110 9.5 0.001 0.001 3.714 3.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.511 3.515 density_rs2pw 110 9.6 0.004 0.004 3.282 3.484 grid_integrate_task_list 110 12.3 3.262 3.418 3.262 3.418 multiply_cannon_metrocomm1 49320 15.4 0.065 0.067 2.308 3.333 prepare_preconditioner 11 7.9 0.000 0.000 3.271 3.294 make_preconditioner 11 8.9 0.000 0.001 3.271 3.294 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.176 3.213 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.123 3.170 pw_transfer 1331 11.6 0.055 0.066 3.030 3.107 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.049 3.093 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.942 3.023 calculate_first_density_matrix 1 7.0 0.000 0.001 2.639 2.645 fft_wrap_pw1pw2_140 451 13.1 0.310 0.333 2.509 2.597 acc_transpose_blocks 49320 15.4 0.212 0.217 2.531 2.589 jit_kernel_multiply 13 15.9 2.535 2.569 2.535 2.569 potential_pw2rs 110 12.3 0.005 0.006 2.544 2.560 mp_alltoall_d11v 2046 13.8 2.014 2.371 2.014 2.371 grid_collocate_task_list 110 9.6 2.161 2.310 2.161 2.310 fft3d_ps 1111 14.6 0.799 0.892 2.235 2.293 transfer_rs2pw 451 10.6 0.005 0.006 1.865 2.062 mp_waitany 14300 13.8 1.804 2.028 1.804 2.028 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.903 1.926 make_images_data 4110 15.4 0.045 0.049 1.739 1.865 cp_fm_cholesky_invert 11 10.9 1.801 1.805 1.801 1.805 hybrid_alltoall_any 4261 16.3 0.084 0.481 1.502 1.773 mp_sum_d 3891 11.9 1.302 1.755 1.302 1.755 transfer_pw2rs 451 13.1 0.006 0.007 1.725 1.732 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.656 1.695 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.364000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.818182, yerr=3.069444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 592.969728E+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 1863740. 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 0.009 0.030 68.549 68.551 qs_mol_dyn_low 1 2.0 0.003 0.003 68.337 68.349 qs_forces 11 3.9 0.003 0.003 68.271 68.272 qs_energies 11 4.9 0.001 0.002 64.957 64.960 scf_env_do_scf 11 5.9 0.000 0.001 56.476 56.480 scf_env_do_scf_inner_loop 99 6.5 0.003 0.012 48.994 48.994 dbcsr_multiply_generic 2055 12.4 0.114 0.119 37.909 38.072 velocity_verlet 10 3.0 0.001 0.002 35.898 35.899 qs_scf_new_mos 99 7.5 0.001 0.001 33.143 33.313 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.143 33.313 multiply_cannon 2055 13.4 0.225 0.243 31.332 32.498 ot_scf_mini 99 9.5 0.003 0.003 31.473 31.621 multiply_cannon_loop 2055 14.4 1.165 1.188 30.056 31.009 ot_mini 99 10.5 0.001 0.001 18.349 18.508 multiply_cannon_multrec 24660 15.4 6.991 8.707 14.065 15.849 rebuild_ks_matrix 110 8.3 0.000 0.001 13.511 13.631 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 13.510 13.631 qs_ot_get_derivative 99 11.5 0.001 0.001 12.576 12.723 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.887 11.990 mp_waitall_1 176588 16.5 7.475 10.245 7.475 10.245 multiply_cannon_metrocomm3 24660 15.4 0.075 0.077 5.100 8.053 multiply_cannon_sync_h2d 24660 15.4 6.407 7.681 6.407 7.681 init_scf_loop 11 6.9 0.000 0.000 7.448 7.448 dbcsr_mm_accdrv_process 52282 16.1 5.569 6.665 6.902 7.224 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.468 7.191 apply_single 110 13.6 0.000 0.001 6.468 7.190 qs_ot_get_p 110 10.4 0.001 0.002 6.458 6.615 sum_up_and_integrate 110 10.3 0.002 0.002 6.355 6.366 integrate_v_rspace 110 11.3 0.002 0.003 6.327 6.339 init_scf_run 11 5.9 0.000 0.001 6.117 6.117 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.117 6.117 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.885 5.892 calculate_rho_elec 110 8.6 0.039 0.047 5.884 5.892 ot_diis_step 99 11.5 0.010 0.011 5.726 5.727 prepare_preconditioner 11 7.9 0.000 0.000 5.442 5.468 make_preconditioner 11 8.9 0.000 0.001 5.442 5.468 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.719 5.444 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.989 5.148 make_m2s 4110 13.4 0.057 0.060 4.221 4.681 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.557 4.577 make_images 4110 14.4 0.408 0.468 4.109 4.566 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.093 4.093 pw_transfer 1331 11.6 0.066 0.075 3.554 3.689 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.448 3.584 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.529 3.540 cp_fm_diag_elpa_base 48 14.0 3.481 3.500 3.526 3.537 wfi_extrapolate 11 7.9 0.001 0.001 3.500 3.500 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.291 3.375 grid_integrate_task_list 110 12.3 3.164 3.294 3.164 3.294 density_rs2pw 110 9.6 0.004 0.004 3.124 3.288 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.212 3.214 fft_wrap_pw1pw2_140 451 13.1 0.357 0.380 2.946 3.084 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.011 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.886 2.936 make_images_data 4110 15.4 0.050 0.055 2.283 2.769 hybrid_alltoall_any 4261 16.3 0.105 0.449 1.974 2.712 fft3d_ps 1111 14.6 1.116 1.346 2.540 2.696 calculate_first_density_matrix 1 7.0 0.000 0.001 2.521 2.524 cp_fm_cholesky_invert 11 10.9 2.510 2.517 2.510 2.517 mp_sum_l 6594 12.7 1.723 2.333 1.723 2.333 grid_collocate_task_list 110 9.6 2.174 2.332 2.174 2.332 potential_pw2rs 110 12.3 0.008 0.009 2.228 2.235 acc_transpose_blocks 24660 15.4 0.118 0.121 1.965 1.991 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.969 1.989 mp_alltoall_d11v 2046 13.8 1.764 1.962 1.764 1.962 jit_kernel_multiply 10 16.4 0.964 1.954 0.964 1.954 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.855 1.856 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.779 1.793 transfer_rs2pw 451 10.6 0.006 0.007 1.412 1.649 mp_allgather_i34 2055 14.4 0.583 1.605 0.583 1.605 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.559 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.762 1.538 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.490 mp_irecv_dv 57340 16.2 0.635 1.419 0.635 1.419 mp_waitany 10164 13.8 1.140 1.405 1.140 1.405 dbcsr_complete_redistribute 325 12.2 0.237 0.307 1.138 1.403 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.551000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.818182, yerr=6.617033 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 666.423296E+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 0.025 0.115 59.779 59.780 qs_mol_dyn_low 1 2.0 0.003 0.004 59.144 59.378 qs_forces 11 3.9 0.004 0.010 59.043 59.044 qs_energies 11 4.9 0.002 0.004 55.865 55.869 scf_env_do_scf 11 5.9 0.000 0.001 48.088 48.088 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 39.710 39.710 velocity_verlet 10 3.0 0.001 0.002 32.143 32.145 dbcsr_multiply_generic 2055 12.4 0.109 0.112 28.510 28.765 qs_scf_new_mos 99 7.5 0.001 0.001 25.027 25.120 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.027 25.119 ot_scf_mini 99 9.5 0.002 0.003 23.778 23.886 multiply_cannon 2055 13.4 0.211 0.219 22.410 23.613 multiply_cannon_loop 2055 14.4 0.823 0.849 21.253 22.294 ot_mini 99 10.5 0.001 0.001 13.616 13.721 rebuild_ks_matrix 110 8.3 0.000 0.000 12.093 12.215 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.024 12.093 12.215 multiply_cannon_multrec 16440 15.4 3.680 5.107 9.875 11.230 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.632 10.738 mp_waitall_1 139946 16.5 6.667 9.944 6.667 9.944 qs_ot_get_derivative 99 11.5 0.001 0.001 9.211 9.321 init_scf_loop 11 6.9 0.000 0.000 8.345 8.345 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.254 7.343 prepare_preconditioner 11 7.9 0.000 0.000 6.592 6.608 make_preconditioner 11 8.9 0.000 0.001 6.592 6.608 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.944 6.296 sum_up_and_integrate 110 10.3 0.002 0.004 6.250 6.266 integrate_v_rspace 110 11.3 0.003 0.005 6.224 6.240 dbcsr_mm_accdrv_process 34862 16.1 5.365 5.697 6.037 6.198 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.847 5.859 calculate_rho_elec 110 8.6 0.059 0.059 5.846 5.858 qs_ot_get_p 110 10.4 0.001 0.002 5.368 5.500 init_scf_run 11 5.9 0.000 0.001 5.382 5.382 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.382 5.382 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.887 5.359 apply_single 110 13.6 0.000 0.000 4.887 5.358 make_m2s 4110 13.4 0.049 0.051 4.058 4.420 ot_diis_step 99 11.5 0.011 0.011 4.375 4.375 make_images 4110 14.4 0.400 0.520 3.941 4.301 multiply_cannon_sync_h2d 16440 15.4 3.243 3.864 3.243 3.864 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.156 3.767 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.751 3.756 pw_transfer 1331 11.6 0.065 0.071 3.625 3.633 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.518 3.529 grid_integrate_task_list 110 12.3 3.192 3.387 3.192 3.387 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.382 3.382 density_rs2pw 110 9.6 0.004 0.004 3.082 3.261 fft_wrap_pw1pw2_140 451 13.1 0.460 0.470 3.035 3.049 wfi_extrapolate 11 7.9 0.001 0.001 2.938 2.938 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.852 2.863 cp_fm_diag_elpa_base 48 14.0 2.786 2.819 2.851 2.861 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.727 2.728 make_images_data 4110 15.4 0.048 0.052 2.228 2.691 hybrid_alltoall_any 4261 16.3 0.109 0.382 1.988 2.614 cp_fm_cholesky_invert 11 10.9 2.564 2.570 2.564 2.570 calculate_dm_sparse 110 9.5 0.001 0.001 2.518 2.551 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.432 2.488 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.419 2.466 fft3d_ps 1111 14.6 1.120 1.132 2.436 2.450 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.876 2.439 grid_collocate_task_list 110 9.6 2.214 2.433 2.214 2.433 calculate_first_density_matrix 1 7.0 0.000 0.001 2.353 2.355 mp_irecv_dv 48980 15.7 0.800 2.297 0.800 2.297 potential_pw2rs 110 12.3 0.011 0.011 2.101 2.106 mp_sum_l 6594 12.7 1.441 2.034 1.441 2.034 mp_alltoall_d11v 2046 13.8 1.738 1.966 1.738 1.966 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.952 1.953 dbcsr_complete_redistribute 325 12.2 0.322 0.361 1.387 1.846 cp_fm_upper_to_full 70 14.2 1.400 1.770 1.400 1.770 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.655 1.672 acc_transpose_blocks 16440 15.4 0.080 0.083 1.586 1.650 cp_fm_cholesky_decompose 22 10.9 1.537 1.555 1.537 1.555 transfer_rs2pw 451 10.6 0.005 0.006 1.354 1.534 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.477 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.468 mp_waitany 17072 13.8 1.225 1.456 1.225 1.456 mp_allgather_i34 2055 14.4 0.471 1.397 0.471 1.397 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.935 1.380 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.267 1.274 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.780000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.454545, yerr=8.060720 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 734.720000E+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 0.010 0.029 64.909 64.910 qs_mol_dyn_low 1 2.0 0.003 0.003 64.693 64.703 qs_forces 11 3.9 0.003 0.003 64.629 64.630 qs_energies 11 4.9 0.002 0.002 61.255 61.259 scf_env_do_scf 11 5.9 0.000 0.001 53.081 53.084 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.702 41.703 velocity_verlet 10 3.0 0.002 0.002 36.810 36.812 dbcsr_multiply_generic 2055 12.4 0.116 0.122 30.428 30.664 qs_scf_new_mos 99 7.5 0.001 0.001 27.250 27.349 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.249 27.349 ot_scf_mini 99 9.5 0.003 0.003 25.570 25.665 multiply_cannon 2055 13.4 0.237 0.252 23.494 24.603 multiply_cannon_loop 2055 14.4 1.428 1.494 22.195 22.920 ot_mini 99 10.5 0.001 0.001 14.770 14.892 multiply_cannon_multrec 24660 15.4 4.045 6.714 12.966 14.114 rebuild_ks_matrix 110 8.3 0.000 0.000 11.833 11.953 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.833 11.953 init_scf_loop 11 6.9 0.000 0.000 11.341 11.341 qs_ot_get_derivative 99 11.5 0.001 0.001 10.585 10.684 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.449 10.552 dbcsr_mm_accdrv_process 52304 16.0 7.645 9.170 8.763 9.691 prepare_preconditioner 11 7.9 0.000 0.000 9.633 9.648 make_preconditioner 11 8.9 0.000 0.001 9.633 9.648 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.919 9.331 sum_up_and_integrate 110 10.3 0.001 0.002 6.170 6.181 integrate_v_rspace 110 11.3 0.003 0.003 6.144 6.155 mp_waitall_1 121746 16.5 4.118 6.047 4.118 6.047 qs_ot_get_p 110 10.4 0.001 0.002 5.717 5.845 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.787 5.796 calculate_rho_elec 110 8.6 0.078 0.081 5.787 5.795 make_m2s 4110 13.4 0.059 0.061 5.297 5.541 init_scf_run 11 5.9 0.000 0.001 5.456 5.456 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.456 5.456 make_images 4110 14.4 0.576 0.695 5.156 5.395 cp_fm_upper_to_full 70 14.2 3.292 4.747 3.292 4.747 ot_diis_step 99 11.5 0.011 0.011 4.145 4.145 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.050 4.139 apply_single 110 13.6 0.000 0.000 4.050 4.139 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.877 3.896 pw_transfer 1331 11.6 0.065 0.072 3.713 3.747 dbcsr_complete_redistribute 325 12.2 0.418 0.468 2.561 3.667 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.607 3.644 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.484 3.537 grid_integrate_task_list 110 12.3 3.293 3.432 3.293 3.432 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.338 3.386 multiply_cannon_metrocomm3 24660 15.4 0.037 0.039 1.436 3.318 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.315 3.315 fft_wrap_pw1pw2_140 451 13.1 0.531 0.544 3.118 3.157 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.049 3.135 density_rs2pw 110 9.6 0.004 0.004 2.917 3.040 calculate_dm_sparse 110 9.5 0.001 0.001 2.976 3.010 wfi_extrapolate 11 7.9 0.001 0.001 2.962 2.962 make_images_data 4110 15.4 0.050 0.054 2.583 2.839 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.788 2.798 cp_fm_diag_elpa_base 48 14.0 2.644 2.704 2.786 2.797 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.779 2.780 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.704 2.777 hybrid_alltoall_any 4261 16.3 0.124 0.466 2.262 2.754 mp_alltoall_i22 605 13.7 1.606 2.744 1.606 2.744 cp_fm_cholesky_invert 11 10.9 2.604 2.612 2.604 2.612 multiply_cannon_sync_h2d 24660 15.4 2.398 2.555 2.398 2.555 acc_transpose_blocks 24660 15.4 0.115 0.118 2.417 2.548 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.417 2.461 fft3d_ps 1111 14.6 1.151 1.190 2.432 2.451 calculate_first_density_matrix 1 7.0 0.000 0.000 2.399 2.402 grid_collocate_task_list 110 9.6 2.263 2.396 2.263 2.396 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.228 2.228 potential_pw2rs 110 12.3 0.012 0.013 2.007 2.010 mp_alltoall_d11v 2046 13.8 1.690 1.849 1.690 1.849 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.804 1.835 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.711 cp_fm_cholesky_decompose 22 10.9 1.618 1.672 1.618 1.672 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.623 1.639 mp_sum_l 6594 12.7 0.944 1.577 0.944 1.577 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.539 1.555 acc_transpose_blocks_sync 73980 16.4 1.412 1.537 1.412 1.537 multiply_cannon_metrocomm4 20550 15.4 0.061 0.065 0.869 1.507 jit_kernel_multiply 8 15.7 0.769 1.439 0.769 1.439 mp_irecv_dv 62702 16.1 0.763 1.426 0.763 1.426 mp_allgather_i34 2055 14.4 0.385 1.371 0.385 1.371 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.910000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.818182, yerr=9.759081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 856.084480E+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 0.010 0.032 54.797 54.798 qs_mol_dyn_low 1 2.0 0.003 0.003 54.539 54.549 qs_forces 11 3.9 0.003 0.003 54.476 54.477 qs_energies 11 4.9 0.002 0.002 50.827 50.833 scf_env_do_scf 11 5.9 0.000 0.001 42.675 42.675 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.081 35.082 velocity_verlet 10 3.0 0.003 0.004 31.006 31.009 dbcsr_multiply_generic 2055 12.4 0.107 0.110 23.154 23.343 qs_scf_new_mos 99 7.5 0.001 0.001 20.559 20.621 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.559 20.621 ot_scf_mini 99 9.5 0.002 0.003 19.313 19.366 multiply_cannon 2055 13.4 0.237 0.256 17.659 18.995 multiply_cannon_loop 2055 14.4 0.606 0.626 16.416 16.714 rebuild_ks_matrix 110 8.3 0.000 0.000 11.626 11.671 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 11.626 11.670 ot_mini 99 10.5 0.001 0.001 10.827 10.880 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.338 10.378 multiply_cannon_multrec 8220 15.4 3.150 4.438 7.539 8.622 init_scf_loop 11 6.9 0.000 0.000 7.548 7.549 mp_waitall_1 103326 16.6 5.895 7.465 5.895 7.465 qs_ot_get_derivative 99 11.5 0.001 0.001 7.014 7.065 sum_up_and_integrate 110 10.3 0.001 0.002 6.196 6.209 integrate_v_rspace 110 11.3 0.003 0.003 6.169 6.183 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.948 5.959 calculate_rho_elec 110 8.6 0.113 0.113 5.948 5.958 prepare_preconditioner 11 7.9 0.000 0.000 5.914 5.924 make_preconditioner 11 8.9 0.001 0.001 5.914 5.924 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.501 5.570 dbcsr_mm_accdrv_process 17442 15.9 3.115 4.118 4.248 5.176 init_scf_run 11 5.9 0.000 0.001 5.035 5.035 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.035 5.035 qs_ot_get_p 110 10.4 0.002 0.002 4.538 4.615 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.155 4.573 make_m2s 4110 13.4 0.038 0.039 4.160 4.426 make_images 4110 14.4 0.647 0.710 4.030 4.292 pw_transfer 1331 11.6 0.065 0.070 4.047 4.056 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.940 3.952 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.798 3.871 apply_single 110 13.6 0.000 0.000 3.798 3.871 ot_diis_step 99 11.5 0.012 0.012 3.782 3.782 grid_integrate_task_list 110 12.3 3.377 3.522 3.377 3.522 fft_wrap_pw1pw2_140 451 13.1 0.719 0.732 3.427 3.442 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.211 3.214 density_rs2pw 110 9.6 0.004 0.004 2.978 3.119 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.875 2.876 cp_fm_cholesky_invert 11 10.9 2.835 2.838 2.835 2.838 wfi_extrapolate 11 7.9 0.001 0.001 2.693 2.693 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.667 2.667 hybrid_alltoall_any 4261 16.3 0.199 0.846 2.194 2.606 grid_collocate_task_list 110 9.6 2.369 2.574 2.369 2.574 multiply_cannon_sync_h2d 8220 15.4 2.356 2.562 2.356 2.562 make_images_data 4110 15.4 0.042 0.048 2.219 2.555 calculate_dm_sparse 110 9.5 0.001 0.001 2.471 2.518 fft3d_ps 1111 14.6 1.290 1.297 2.484 2.505 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.473 2.474 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 2.341 2.371 2.379 calculate_first_density_matrix 1 7.0 0.000 0.001 2.246 2.247 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.114 2.132 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.998 2.043 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 2.005 potential_pw2rs 110 12.3 0.015 0.015 1.994 1.997 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.892 1.920 mp_alltoall_d11v 2046 13.8 1.621 1.806 1.621 1.806 cp_fm_cholesky_decompose 22 10.9 1.635 1.652 1.635 1.652 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.614 1.620 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.494 1.610 dbcsr_complete_redistribute 325 12.2 0.556 0.582 1.402 1.488 mp_allgather_i34 2055 14.4 0.413 1.469 0.413 1.469 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.428 1.441 acc_transpose_blocks 8220 15.4 0.042 0.043 1.349 1.389 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.476 1.327 qs_create_task_list 11 7.9 0.001 0.001 1.205 1.304 generate_qs_task_list 11 8.9 0.373 0.441 1.205 1.303 mp_irecv_dv 24056 15.7 0.448 1.281 0.448 1.281 transfer_rs2pw 451 10.6 0.005 0.005 1.084 1.256 mp_waitany 9240 13.8 1.046 1.217 1.046 1.217 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.142 1.189 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.798000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=809.727273, yerr=10.846792 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 1.412510E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.032 86.747 86.749 qs_mol_dyn_low 1 2.0 0.003 0.003 86.460 86.470 qs_forces 11 3.9 0.003 0.004 86.327 86.329 qs_energies 11 4.9 0.002 0.002 82.213 82.215 scf_env_do_scf 11 5.9 0.000 0.001 72.279 72.280 velocity_verlet 10 3.0 0.002 0.002 55.444 55.459 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.350 44.352 dbcsr_multiply_generic 2055 12.4 0.122 0.127 29.291 29.390 init_scf_loop 11 6.9 0.000 0.000 27.860 27.863 qs_scf_new_mos 99 7.5 0.001 0.001 26.548 26.592 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.547 26.591 prepare_preconditioner 11 7.9 0.000 0.000 25.843 25.852 make_preconditioner 11 8.9 0.001 0.001 25.842 25.852 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.187 25.320 ot_scf_mini 99 9.5 0.002 0.002 24.750 24.785 multiply_cannon 2055 13.4 0.334 0.352 22.383 23.054 multiply_cannon_loop 2055 14.4 0.811 0.840 20.653 20.955 cp_fm_upper_to_full 70 14.2 12.590 17.965 12.590 17.965 ot_mini 99 10.5 0.001 0.001 14.005 14.039 rebuild_ks_matrix 110 8.3 0.000 0.001 13.881 13.928 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.880 13.928 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.592 12.635 dbcsr_complete_redistribute 325 12.2 1.001 1.019 7.180 10.306 multiply_cannon_multrec 8220 15.4 4.059 4.213 9.738 9.870 qs_ot_get_derivative 99 11.5 0.001 0.001 9.401 9.435 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.192 9.312 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.640 8.733 mp_alltoall_i22 605 13.7 5.268 8.364 5.268 8.364 mp_waitall_1 84994 16.7 7.386 8.209 7.386 8.209 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.413 7.441 calculate_rho_elec 110 8.6 0.222 0.223 7.412 7.441 sum_up_and_integrate 110 10.3 0.002 0.002 6.858 6.872 integrate_v_rspace 110 11.3 0.004 0.004 6.830 6.844 pw_transfer 1331 11.6 0.074 0.075 5.772 5.780 dbcsr_mm_accdrv_process 11614 15.7 3.885 4.125 5.531 5.752 init_scf_run 11 5.9 0.000 0.001 5.672 5.672 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.672 5.672 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.655 5.663 make_m2s 4110 13.4 0.043 0.043 5.171 5.636 qs_ot_get_p 110 10.4 0.002 0.002 5.469 5.515 make_images 4110 14.4 0.883 0.937 4.983 5.446 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.737 5.193 apply_single 110 13.6 0.000 0.000 4.737 5.193 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.908 5.160 cp_fm_cholesky_invert 11 10.9 5.147 5.152 5.147 5.152 fft_wrap_pw1pw2_140 451 13.1 1.369 1.373 4.976 4.986 ot_diis_step 99 11.5 0.015 0.015 4.584 4.584 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.921 3.929 density_rs2pw 110 9.6 0.004 0.004 3.890 3.900 grid_integrate_task_list 110 12.3 3.674 3.732 3.674 3.732 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.662 3.662 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.976 3.426 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.407 3.407 fft3d_ps 1111 14.6 1.882 1.890 3.359 3.366 hybrid_alltoall_any 4261 16.3 0.266 0.566 2.763 3.360 wfi_extrapolate 11 7.9 0.001 0.001 3.297 3.297 make_images_data 4110 15.4 0.047 0.050 2.667 3.256 multiply_cannon_sync_h2d 8220 15.4 3.147 3.190 3.147 3.190 calculate_dm_sparse 110 9.5 0.001 0.001 3.154 3.182 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.859 2.862 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.832 2.833 cp_fm_diag_elpa_base 48 14.0 2.300 2.487 2.831 2.831 grid_collocate_task_list 110 9.6 2.665 2.682 2.665 2.682 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.631 2.651 potential_pw2rs 110 12.3 0.021 0.021 2.409 2.411 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.372 2.389 calculate_first_density_matrix 1 7.0 0.000 0.000 2.256 2.259 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.187 2.236 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.103 2.167 mp_alltoall_d11v 2046 13.8 1.978 2.058 1.978 2.058 cp_fm_cholesky_decompose 22 10.9 1.937 1.955 1.937 1.955 qs_create_task_list 11 7.9 0.001 0.001 1.878 1.922 generate_qs_task_list 11 8.9 0.731 0.785 1.878 1.921 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.884 1.889 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.708 1.751 jit_kernel_multiply 10 15.1 1.447 1.743 1.447 1.743 acc_transpose_blocks 8220 15.4 0.042 0.042 1.690 1.736 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.749000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1258.181818, yerr=60.763054 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.857728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2985807. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.036 208.325 208.326 qs_mol_dyn_low 1 2.0 0.003 0.004 207.844 207.858 qs_forces 11 3.9 0.005 0.005 207.757 207.759 qs_energies 11 4.9 0.002 0.002 202.176 202.194 scf_env_do_scf 11 5.9 0.001 0.001 185.618 185.622 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.800 164.802 dbcsr_multiply_generic 2507 12.6 0.178 0.183 126.046 126.512 qs_scf_new_mos 117 7.6 0.001 0.001 125.475 125.762 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.475 125.762 velocity_verlet 10 3.0 0.001 0.002 124.059 124.060 ot_scf_mini 117 9.6 0.003 0.003 118.756 119.003 multiply_cannon 2507 13.6 0.237 0.244 101.723 103.366 multiply_cannon_loop 2507 14.6 2.392 2.444 99.454 100.878 ot_mini 117 10.6 0.001 0.001 66.996 67.287 multiply_cannon_multrec 60168 15.6 31.693 33.562 41.525 43.177 qs_ot_get_derivative 117 11.6 0.001 0.001 42.252 42.491 rebuild_ks_matrix 128 8.3 0.001 0.001 33.486 33.700 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.019 33.485 33.700 mp_waitall_1 267128 16.5 29.183 32.866 29.183 32.866 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.072 30.254 qs_ot_get_p 128 10.4 0.001 0.002 29.649 29.822 multiply_cannon_sync_h2d 60168 15.6 26.215 27.793 26.215 27.793 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.277 24.850 apply_single 128 13.6 0.001 0.001 24.276 24.849 ot_diis_step 117 11.6 0.008 0.008 24.451 24.452 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.100 23.151 init_scf_loop 11 6.9 0.000 0.000 20.741 20.743 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.438 20.614 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.303 20.304 multiply_cannon_metrocomm3 60168 15.6 0.118 0.124 16.259 18.649 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.327 17.362 cp_fm_diag_elpa_base 83 14.4 17.253 17.302 17.323 17.359 prepare_preconditioner 11 7.9 0.000 0.000 16.159 16.189 make_preconditioner 11 8.9 0.000 0.001 16.159 16.189 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.402 15.580 make_m2s 5014 13.6 0.105 0.112 13.918 14.259 make_images 5014 14.6 0.399 0.420 13.735 14.088 sum_up_and_integrate 128 10.3 0.002 0.004 14.001 14.018 integrate_v_rspace 128 11.3 0.003 0.004 13.942 13.962 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.147 13.275 calculate_rho_elec 128 8.7 0.045 0.064 13.147 13.274 init_scf_run 11 5.9 0.000 0.001 12.399 12.400 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.399 12.400 mp_sum_l 7950 12.9 9.142 10.490 9.142 10.490 dbcsr_mm_accdrv_process 124484 16.2 4.725 4.856 9.398 9.939 cp_fm_cholesky_invert 11 10.9 9.240 9.248 9.240 9.248 wfi_extrapolate 11 7.9 0.001 0.001 9.143 9.143 calculate_dm_sparse 128 9.5 0.001 0.001 8.533 8.619 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.195 8.345 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.053 8.112 pw_transfer 1547 11.6 0.074 0.087 7.664 7.870 multiply_cannon_metrocomm1 60168 15.6 0.094 0.097 6.341 7.868 make_images_data 5014 15.6 0.068 0.073 6.838 7.780 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.462 7.666 grid_integrate_task_list 128 12.3 7.082 7.433 7.082 7.433 hybrid_alltoall_any 5200 16.5 0.293 2.258 5.991 7.413 density_rs2pw 128 9.7 0.006 0.007 6.836 7.368 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.708 6.717 fft_wrap_pw1pw2_140 523 13.2 0.856 0.895 6.512 6.683 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.808 5.902 fft3d_ps 1291 14.7 2.196 2.853 5.470 5.840 mp_alltoall_d11v 2415 14.1 4.236 5.341 4.236 5.341 grid_collocate_task_list 128 9.7 4.842 5.225 4.842 5.225 cp_fm_cholesky_decompose 22 10.9 4.722 4.735 4.722 4.735 potential_pw2rs 128 12.3 0.009 0.010 4.522 4.546 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.326000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.272727, yerr=5.769684 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 840.241152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 4973377. 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 0.012 0.030 187.503 187.505 qs_mol_dyn_low 1 2.0 0.003 0.003 187.147 187.162 qs_forces 11 3.9 0.004 0.005 187.064 187.065 qs_energies 11 4.9 0.010 0.035 180.339 180.349 scf_env_do_scf 11 5.9 0.001 0.001 163.935 163.945 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.520 131.523 velocity_verlet 10 3.0 0.001 0.002 117.880 117.882 dbcsr_multiply_generic 2507 12.6 0.188 0.195 96.934 98.119 qs_scf_new_mos 117 7.6 0.001 0.001 93.386 93.968 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.386 93.967 ot_scf_mini 117 9.6 0.004 0.005 88.557 89.234 multiply_cannon 2507 13.6 0.503 0.565 77.058 81.999 multiply_cannon_loop 2507 14.6 1.569 1.642 73.761 76.172 ot_mini 117 10.6 0.001 0.001 50.057 50.642 mp_waitall_1 214728 16.6 23.810 37.696 23.810 37.696 multiply_cannon_multrec 30084 15.6 20.914 25.902 31.550 37.055 rebuild_ks_matrix 128 8.3 0.001 0.001 32.013 32.691 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.023 32.013 32.690 init_scf_loop 11 6.9 0.001 0.004 32.328 32.329 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.782 29.411 qs_ot_get_derivative 117 11.6 0.001 0.002 27.970 28.643 prepare_preconditioner 11 7.9 0.000 0.000 28.050 28.129 make_preconditioner 11 8.9 0.000 0.001 28.050 28.129 multiply_cannon_metrocomm3 30084 15.6 0.100 0.107 15.618 27.920 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.742 27.259 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.203 23.390 apply_single 128 13.6 0.001 0.001 22.203 23.390 ot_diis_step 117 11.6 0.014 0.015 21.910 21.912 qs_ot_get_p 128 10.4 0.001 0.003 20.604 21.228 multiply_cannon_sync_h2d 30084 15.6 17.935 19.776 17.935 19.776 cp_fm_cholesky_invert 11 10.9 16.376 16.388 16.376 16.388 qs_ot_p2m_diag 83 11.4 0.188 0.216 15.848 15.880 make_m2s 5014 13.6 0.087 0.093 14.036 15.669 make_images 5014 14.6 1.169 1.363 13.820 15.452 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.652 14.653 sum_up_and_integrate 128 10.3 0.002 0.004 13.827 13.854 integrate_v_rspace 128 11.3 0.003 0.003 13.766 13.797 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.181 13.214 calculate_rho_elec 128 8.7 0.087 0.103 13.181 13.213 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.064 11.567 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.530 11.564 cp_fm_diag_elpa_base 83 14.4 11.280 11.380 11.524 11.554 init_scf_run 11 5.9 0.000 0.001 11.394 11.396 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.394 11.395 multiply_cannon_metrocomm4 27577 15.6 0.101 0.115 3.862 10.920 dbcsr_mm_accdrv_process 62242 16.2 5.518 6.356 10.082 10.663 mp_irecv_dv 69486 16.3 3.660 10.516 3.660 10.516 make_images_data 5014 15.6 0.068 0.079 8.255 10.148 hybrid_alltoall_any 5200 16.5 0.349 1.566 7.082 9.814 pw_transfer 1547 11.6 0.084 0.095 8.451 8.503 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.228 8.283 wfi_extrapolate 11 7.9 0.001 0.001 8.281 8.281 grid_integrate_task_list 128 12.3 7.178 7.502 7.178 7.502 fft_wrap_pw1pw2_140 523 13.2 0.933 0.960 7.317 7.389 density_rs2pw 128 9.7 0.006 0.006 6.920 7.269 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.243 7.009 cp_fm_cholesky_decompose 22 10.9 6.783 6.859 6.783 6.859 calculate_dm_sparse 128 9.5 0.001 0.001 6.485 6.616 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.048 6.056 mp_sum_l 7950 12.9 4.041 5.853 4.041 5.853 fft3d_ps 1291 14.7 2.826 2.995 5.787 5.825 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.391 5.460 grid_collocate_task_list 128 9.7 4.997 5.420 4.997 5.420 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.185 5.380 mp_allgather_i34 2507 14.6 1.823 4.943 1.823 4.943 mp_alltoall_d11v 2415 14.1 4.061 4.646 4.061 4.646 potential_pw2rs 128 12.3 0.016 0.018 4.361 4.376 mp_sum_d 4467 12.1 2.642 3.971 2.642 3.971 dbcsr_complete_redistribute 395 12.7 0.759 0.832 3.062 3.899 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.505000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.272727, yerr=3.595222 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 962.793472E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531401248 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57952. MP_Allreduce 11127 998. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.028 174.043 174.045 qs_mol_dyn_low 1 2.0 0.003 0.003 173.620 173.641 qs_forces 11 3.9 0.004 0.005 173.512 173.514 qs_energies 11 4.9 0.016 0.027 166.969 166.977 scf_env_do_scf 11 5.9 0.004 0.030 151.383 151.384 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.485 116.489 velocity_verlet 10 3.0 0.001 0.002 111.549 111.552 dbcsr_multiply_generic 2507 12.6 0.185 0.189 81.611 82.818 qs_scf_new_mos 117 7.6 0.001 0.001 79.609 79.974 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.608 79.974 ot_scf_mini 117 9.6 0.004 0.005 75.354 75.760 multiply_cannon 2507 13.6 0.507 0.529 62.055 66.586 multiply_cannon_loop 2507 14.6 1.134 1.204 59.002 61.998 ot_mini 117 10.6 0.001 0.001 42.382 42.777 init_scf_loop 11 6.9 0.001 0.007 34.800 34.801 mp_waitall_1 170520 16.6 24.122 33.647 24.122 33.647 prepare_preconditioner 11 7.9 0.000 0.000 30.736 30.789 make_preconditioner 11 8.9 0.000 0.001 30.736 30.789 rebuild_ks_matrix 128 8.3 0.001 0.001 30.075 30.574 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.025 30.075 30.574 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.384 29.818 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.092 27.548 multiply_cannon_multrec 20056 15.6 13.205 16.170 22.577 25.563 multiply_cannon_metrocomm3 20056 15.6 0.062 0.067 14.970 24.944 qs_ot_get_derivative 117 11.6 0.001 0.002 22.841 23.242 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.597 20.573 apply_single 128 13.6 0.001 0.001 19.597 20.573 ot_diis_step 117 11.6 0.018 0.019 19.431 19.432 qs_ot_get_p 128 10.4 0.010 0.033 18.456 18.928 make_m2s 5014 13.6 0.078 0.083 14.532 15.831 multiply_cannon_sync_h2d 20056 15.6 13.638 15.598 13.638 15.598 make_images 5014 14.6 1.155 1.243 14.295 15.589 cp_fm_cholesky_invert 11 10.9 14.223 14.231 14.223 14.231 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.125 14.134 sum_up_and_integrate 128 10.3 0.002 0.003 13.827 13.853 integrate_v_rspace 128 11.3 0.003 0.004 13.767 13.795 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.479 13.524 calculate_rho_elec 128 8.7 0.129 0.143 13.479 13.523 cp_dbcsr_syevd 83 12.4 0.006 0.007 13.080 13.081 init_scf_run 11 5.9 0.000 0.001 10.355 10.356 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.355 10.355 make_images_data 5014 15.6 0.066 0.077 8.642 10.310 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.921 9.942 hybrid_alltoall_any 5200 16.5 0.448 2.033 7.462 9.940 cp_fm_diag_elpa_base 83 14.4 9.516 9.678 9.917 9.939 multiply_cannon_metrocomm4 17549 15.6 0.066 0.075 3.441 9.585 mp_irecv_dv 50230 16.2 3.311 9.328 3.311 9.328 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.999 9.270 dbcsr_mm_accdrv_process 41502 16.2 5.632 5.966 8.826 8.966 pw_transfer 1547 11.6 0.084 0.102 8.724 8.828 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.501 8.610 grid_integrate_task_list 128 12.3 7.286 7.718 7.286 7.718 fft_wrap_pw1pw2_140 523 13.2 1.065 1.103 7.571 7.692 wfi_extrapolate 11 7.9 0.001 0.001 7.392 7.392 cp_fm_cholesky_decompose 22 10.9 7.334 7.373 7.334 7.373 density_rs2pw 128 9.7 0.006 0.006 6.850 7.369 cp_fm_upper_to_full 105 14.8 5.759 7.258 5.759 7.258 dbcsr_complete_redistribute 395 12.7 1.157 1.186 4.530 6.317 calculate_dm_sparse 128 9.5 0.001 0.001 5.843 5.956 fft3d_ps 1291 14.7 2.823 3.058 5.812 5.907 grid_collocate_task_list 128 9.7 5.160 5.518 5.160 5.518 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.396 5.405 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.627 5.253 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.400 5.186 mp_allgather_i34 2507 14.6 1.556 4.795 1.556 4.795 mp_sum_l 7950 12.9 3.184 4.695 3.184 4.695 mp_alltoall_d11v 2415 14.1 4.249 4.680 4.249 4.680 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.510 4.641 potential_pw2rs 128 12.3 0.020 0.022 4.287 4.296 transfer_fm_to_dbcsr 11 9.9 0.020 0.024 2.333 4.099 mp_alltoall_i22 716 14.1 1.957 3.950 1.957 3.950 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.900 3.921 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.906 3.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.479 3.525 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.045000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=908.363636, yerr=11.395954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 1.170567E+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 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. 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 0.015 0.039 187.456 187.457 qs_mol_dyn_low 1 2.0 0.003 0.003 187.068 187.081 qs_forces 11 3.9 0.004 0.004 186.963 186.968 qs_energies 11 4.9 0.002 0.007 179.881 179.893 scf_env_do_scf 11 5.9 0.001 0.002 163.141 163.153 velocity_verlet 10 3.0 0.002 0.002 123.274 123.277 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.024 117.025 dbcsr_multiply_generic 2485 12.5 0.192 0.198 81.134 81.755 qs_scf_new_mos 116 7.6 0.001 0.001 80.888 81.200 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.887 81.199 ot_scf_mini 116 9.6 0.003 0.004 76.225 76.549 multiply_cannon 2485 13.5 0.548 0.579 55.868 59.455 multiply_cannon_loop 2485 14.5 1.826 1.922 51.791 53.331 init_scf_loop 11 6.9 0.001 0.005 45.996 45.998 ot_mini 116 10.6 0.001 0.001 43.370 43.686 prepare_preconditioner 11 7.9 0.000 0.000 41.903 41.935 make_preconditioner 11 8.9 0.001 0.002 41.903 41.935 make_full_inverse_cholesky 11 9.9 0.011 0.021 35.445 40.466 multiply_cannon_multrec 29820 15.5 13.485 18.879 26.362 31.412 rebuild_ks_matrix 127 8.3 0.001 0.001 29.091 29.380 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.021 29.091 29.380 mp_waitall_1 146592 16.7 17.116 26.846 17.116 26.846 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.224 26.483 qs_ot_get_derivative 116 11.6 0.001 0.002 23.806 24.131 make_m2s 4970 13.5 0.092 0.096 20.790 21.921 make_images 4970 14.5 1.938 2.256 20.482 21.613 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.958 19.516 apply_single 127 13.6 0.001 0.001 18.958 19.515 ot_diis_step 116 11.6 0.017 0.018 19.419 19.421 qs_ot_get_p 127 10.4 0.001 0.002 18.821 19.152 cp_fm_upper_to_full 104 14.8 11.508 16.925 11.508 16.925 cp_fm_cholesky_invert 11 10.9 15.874 15.883 15.874 15.883 multiply_cannon_metrocomm3 29820 15.5 0.049 0.051 6.221 14.623 qs_ot_p2m_diag 82 11.4 0.338 0.384 14.485 14.537 sum_up_and_integrate 127 10.3 0.002 0.003 13.846 13.872 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.821 13.870 calculate_rho_elec 127 8.7 0.168 0.184 13.820 13.870 integrate_v_rspace 127 11.3 0.003 0.004 13.787 13.813 cp_dbcsr_syevd 82 12.4 0.006 0.008 13.097 13.098 dbcsr_mm_accdrv_process 61748 16.2 8.349 9.194 12.451 12.963 dbcsr_complete_redistribute 393 12.7 1.487 1.640 9.057 12.910 make_images_data 4970 15.5 0.066 0.073 10.988 12.592 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.703 11.455 multiply_cannon_sync_h2d 29820 15.5 10.402 11.344 10.402 11.344 hybrid_alltoall_any 5155 16.4 0.517 2.060 9.701 11.315 init_scf_run 11 5.9 0.000 0.001 10.769 10.770 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.768 10.770 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.159 10.406 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.435 10.117 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.068 10.081 cp_fm_diag_elpa_base 82 14.4 9.117 9.419 10.060 10.070 mp_alltoall_i22 712 14.1 5.606 9.332 5.606 9.332 pw_transfer 1535 11.6 0.085 0.101 9.099 9.175 fft_wrap_pw1pw2 1281 12.7 0.010 0.012 8.875 8.958 fft_wrap_pw1pw2_140 519 13.2 1.240 1.290 7.911 8.008 grid_integrate_task_list 127 12.3 7.486 7.821 7.486 7.821 wfi_extrapolate 11 7.9 0.001 0.001 7.664 7.665 cp_fm_cholesky_decompose 22 10.9 7.379 7.463 7.379 7.463 density_rs2pw 127 9.7 0.005 0.006 6.792 7.169 multiply_cannon_metrocomm4 24850 15.5 0.081 0.090 2.803 7.029 mp_irecv_dv 75445 16.2 2.649 6.753 2.649 6.753 calculate_dm_sparse 127 9.5 0.001 0.001 6.346 6.420 fft3d_ps 1281 14.7 2.969 3.065 5.944 6.004 mp_alltoall_d11v 2401 14.1 5.114 5.590 5.114 5.590 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.502 5.540 grid_collocate_task_list 127 9.7 5.246 5.511 5.246 5.511 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.537 4.645 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.409 4.501 mp_allgather_i34 2485 14.5 2.178 4.497 2.178 4.497 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.380 4.473 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.427 4.428 potential_pw2rs 127 12.3 0.022 0.023 4.192 4.204 mp_sum_l 7884 12.9 2.561 3.763 2.561 3.763 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.457000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1108.909091, yerr=17.788937 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.558417E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532237E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350092304 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102572. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58346. MP_Allreduce 11057 1167. MP_Sync 87 MP_Alltoall 1712 18838210. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 170.412 170.413 qs_mol_dyn_low 1 2.0 0.003 0.003 170.017 170.032 qs_forces 11 3.9 0.004 0.004 169.921 169.923 qs_energies 11 4.9 0.002 0.002 162.498 162.504 scf_env_do_scf 11 5.9 0.001 0.001 145.243 145.254 velocity_verlet 10 3.0 0.005 0.006 112.089 112.093 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 109.454 109.456 qs_scf_new_mos 117 7.6 0.001 0.001 72.270 72.358 qs_scf_loop_do_ot 117 8.6 0.001 0.001 72.270 72.358 dbcsr_multiply_generic 2507 12.6 0.185 0.192 71.834 72.056 ot_scf_mini 117 9.6 0.004 0.004 67.831 67.876 multiply_cannon 2507 13.6 0.561 0.593 53.107 56.577 multiply_cannon_loop 2507 14.6 0.812 0.849 50.127 50.711 ot_mini 117 10.6 0.001 0.001 37.334 37.371 init_scf_loop 11 6.9 0.000 0.000 35.635 35.637 prepare_preconditioner 11 7.9 0.000 0.000 31.771 31.791 make_preconditioner 11 8.9 0.000 0.001 31.771 31.791 mp_waitall_1 125778 16.7 24.533 30.849 24.533 30.849 make_full_inverse_cholesky 11 9.9 0.014 0.026 29.685 29.936 rebuild_ks_matrix 128 8.3 0.001 0.001 29.314 29.402 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.313 29.401 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.711 26.795 multiply_cannon_multrec 10028 15.6 10.350 14.590 17.944 21.151 qs_ot_get_derivative 117 11.6 0.002 0.002 20.421 20.462 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 12.455 19.657 cp_fm_cholesky_invert 11 10.9 18.133 18.139 18.133 18.139 qs_ot_get_p 128 10.4 0.002 0.002 17.783 17.841 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.932 17.054 apply_single 128 13.6 0.001 0.001 16.932 17.054 ot_diis_step 117 11.6 0.020 0.020 16.848 16.848 make_m2s 5014 13.6 0.064 0.068 14.818 15.687 make_images 5014 14.6 2.158 2.586 14.510 15.370 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.247 14.271 calculate_rho_elec 128 8.7 0.253 0.264 14.246 14.270 sum_up_and_integrate 128 10.3 0.002 0.002 14.189 14.234 integrate_v_rspace 128 11.3 0.004 0.004 14.129 14.176 qs_ot_p2m_diag 83 11.4 0.495 0.506 14.007 14.023 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.836 12.837 multiply_cannon_sync_h2d 10028 15.6 10.889 11.243 10.889 11.243 init_scf_run 11 5.9 0.000 0.001 10.364 10.364 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.363 10.364 pw_transfer 1547 11.6 0.085 0.093 9.934 9.973 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.914 9.925 cp_fm_diag_elpa_base 83 14.4 9.676 9.755 9.910 9.921 make_images_data 5014 15.6 0.057 0.066 8.521 9.848 hybrid_alltoall_any 5200 16.5 0.841 3.771 8.343 9.834 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 9.713 9.756 fft_wrap_pw1pw2_140 523 13.2 1.674 1.708 8.587 8.636 grid_integrate_task_list 128 12.3 7.788 8.076 7.788 8.076 cp_fm_cholesky_decompose 22 10.9 7.981 8.075 7.981 8.075 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.026 8.064 dbcsr_mm_accdrv_process 20762 16.1 3.208 4.399 7.240 7.960 wfi_extrapolate 11 7.9 0.001 0.001 7.366 7.366 multiply_cannon_metrocomm1 10028 15.6 0.031 0.031 4.317 7.334 density_rs2pw 128 9.7 0.005 0.005 6.990 7.267 fft3d_ps 1291 14.7 3.141 3.253 6.167 6.205 calculate_dm_sparse 128 9.5 0.001 0.001 6.092 6.151 grid_collocate_task_list 128 9.7 5.562 5.857 5.562 5.857 dbcsr_complete_redistribute 395 12.7 2.078 2.140 5.227 5.602 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 5.321 5.321 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.151 5.163 mp_alltoall_d11v 2415 14.1 4.551 4.915 4.551 4.915 mp_allgather_i34 2507 14.6 1.174 4.608 1.174 4.608 potential_pw2rs 128 12.3 0.026 0.026 4.376 4.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.053 4.116 multiply_cannon_metrocomm4 7521 15.6 0.026 0.029 1.739 3.951 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.585 3.876 mp_irecv_dv 28860 15.9 1.698 3.871 1.698 3.871 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.359 3.684 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.591 3.659 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.578 3.600 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.465 3.522 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.500 3.513 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.413000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1434.272727, yerr=48.236333 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 1979979923456 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 94.250208E+12 0.0% 0.0% 100.0% flops max/rank 11.788211E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806645728 0.0% 0.0% 100.0% number of processed stacks 1983232 0.0% 0.0% 100.0% average stack size 0.0 0.0 3432.1 marketing flops 145.668111E+12 ------------------------------------------------------------------------------- # multiplications 2537 max memory usage/rank 3.184255E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101480 MPI messages size (bytes): total size 1.145238E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.285357E+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 45968 35701915648 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592540656 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4042 58572. MP_Allreduce 11182 1500. MP_Sync 87 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 0.020 0.039 292.790 292.792 qs_mol_dyn_low 1 2.0 0.003 0.003 292.271 292.286 qs_forces 11 3.9 0.004 0.005 292.177 292.179 qs_energies 11 4.9 0.002 0.002 283.341 283.346 scf_env_do_scf 11 5.9 0.001 0.001 260.914 260.921 velocity_verlet 10 3.0 0.002 0.002 212.257 212.265 scf_env_do_scf_inner_loop 118 6.6 0.007 0.011 136.202 136.204 init_scf_loop 11 6.9 0.000 0.000 124.439 124.441 prepare_preconditioner 11 7.9 0.000 0.000 119.554 119.586 make_preconditioner 11 8.9 0.001 0.001 119.554 119.586 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.133 116.697 qs_scf_new_mos 118 7.6 0.001 0.001 90.923 91.044 qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.922 91.043 ot_scf_mini 118 9.6 0.004 0.004 85.973 86.058 dbcsr_multiply_generic 2537 12.6 0.218 0.229 83.430 84.261 cp_fm_upper_to_full 105 14.8 53.020 76.470 53.020 76.470 multiply_cannon 2537 13.6 0.688 0.746 59.789 60.814 multiply_cannon_loop 2537 14.6 1.048 1.069 55.505 57.585 ot_mini 118 10.6 0.001 0.001 45.240 45.351 dbcsr_complete_redistribute 395 12.7 3.974 4.019 30.291 43.616 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.824 40.114 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.378 37.559 mp_alltoall_i22 718 14.1 22.176 35.363 22.176 35.363 rebuild_ks_matrix 129 8.3 0.001 0.001 35.119 35.270 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 35.118 35.269 mp_waitall_1 104900 16.8 28.611 34.001 28.611 34.001 cp_fm_cholesky_invert 11 10.9 33.122 33.128 33.122 33.128 qs_ks_update_qs_env 129 7.6 0.001 0.001 32.622 32.760 qs_ot_get_p 129 10.4 0.002 0.002 25.410 25.519 qs_ot_get_derivative 118 11.6 0.002 0.002 24.779 24.865 multiply_cannon_metrocomm3 10148 15.6 0.026 0.026 19.201 21.292 qs_ot_p2m_diag 83 11.4 0.879 0.885 21.259 21.287 make_m2s 5074 13.6 0.075 0.078 18.863 20.571 ot_diis_step 118 11.6 0.022 0.023 20.415 20.415 make_images 5074 14.6 3.084 3.284 18.376 20.084 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.578 19.921 apply_single 129 13.6 0.001 0.001 19.577 19.921 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.477 19.478 multiply_cannon_multrec 10148 15.6 10.377 12.232 18.237 18.274 qs_rho_update_rho_low 129 7.7 0.001 0.001 17.387 17.398 calculate_rho_elec 129 8.7 0.481 0.482 17.386 17.397 sum_up_and_integrate 129 10.3 0.002 0.002 16.574 16.662 integrate_v_rspace 129 11.3 0.005 0.005 16.511 16.600 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.317 16.318 cp_fm_diag_elpa_base 83 14.4 11.908 13.548 16.314 16.314 multiply_cannon_sync_h2d 10148 15.6 14.430 14.443 14.430 14.443 hybrid_alltoall_any 5260 16.5 1.333 3.135 10.990 13.541 pw_transfer 1559 11.6 0.095 0.096 13.199 13.213 make_images_data 5074 15.6 0.066 0.071 10.728 13.161 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 12.959 12.973 init_scf_run 11 5.9 0.000 0.001 12.122 12.123 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.121 12.122 fft_wrap_pw1pw2_140 527 13.2 3.246 3.276 11.545 11.558 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.710 9.776 dbcsr_mm_accdrv_process 20966 16.1 4.305 6.031 7.608 9.483 wfi_extrapolate 11 7.9 0.001 0.001 8.971 8.971 cp_fm_cholesky_decompose 22 10.9 8.827 8.843 8.827 8.843 grid_integrate_task_list 129 12.3 8.619 8.837 8.619 8.837 density_rs2pw 129 9.7 0.005 0.005 8.367 8.416 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.156 8.157 fft3d_ps 1301 14.7 4.008 4.018 7.374 7.417 mp_alltoall_d11v 2423 14.1 6.859 7.001 6.859 7.001 calculate_dm_sparse 129 9.5 0.001 0.001 6.842 6.897 grid_collocate_task_list 129 9.7 6.467 6.557 6.467 6.557 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.365 6.402 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.121 6.221 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.792000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2820.818182, yerr=174.328748 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 1.260810E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 84.538 84.539 qs_energies 1 2.0 0.000 0.000 84.076 84.089 ls_scf 1 3.0 0.000 0.000 83.182 83.195 dbcsr_multiply_generic 111 6.7 0.014 0.016 72.262 72.433 multiply_cannon 111 7.7 0.017 0.020 55.718 57.172 multiply_cannon_loop 111 8.7 0.229 0.247 52.353 53.752 ls_scf_main 1 4.0 0.000 0.000 52.098 52.099 density_matrix_trs4 2 5.0 0.002 0.003 46.558 46.618 ls_scf_init_scf 1 4.0 0.000 0.000 28.051 28.052 ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.935 26.986 mp_waitall_1 11031 10.9 22.230 25.146 22.230 25.146 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.004 24.854 24.871 multiply_cannon_multrec 2664 9.7 8.142 8.887 15.573 17.341 multiply_cannon_sync_h2d 2664 9.7 13.508 15.197 13.508 15.197 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.597 13.531 make_m2s 222 7.7 0.009 0.011 12.944 13.417 make_images 222 8.7 0.098 0.108 12.922 13.396 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.456 8.949 dbcsr_mm_accdrv_process 4760 10.4 0.583 0.698 7.050 8.032 make_images_data 222 9.7 0.004 0.005 7.508 7.958 hybrid_alltoall_any 227 10.6 0.215 1.849 6.482 7.717 dbcsr_mm_accdrv_process_sort 4760 11.4 6.267 7.181 6.267 7.181 calculate_norms 4752 9.8 5.517 6.299 5.517 6.299 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.040 5.184 mp_sum_l 887 5.1 3.059 4.604 3.059 4.604 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.049 3.781 make_images_sizes 222 9.7 0.000 0.000 0.686 3.769 mp_alltoall_i44 222 10.7 0.686 3.769 0.686 3.769 mp_irecv_dv 6231 10.9 2.033 3.768 2.033 3.768 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.295 3.570 arnoldi_extremal 4 6.8 0.000 0.000 3.207 3.237 arnoldi_normal_ev 4 7.8 0.001 0.002 3.207 3.237 build_subspace 16 8.4 0.009 0.012 3.117 3.118 ls_scf_post 1 4.0 0.000 0.000 3.032 3.045 ls_scf_store_result 1 5.0 0.000 0.000 2.855 2.896 dbcsr_special_finalize 555 9.7 0.005 0.006 2.398 2.780 dbcsr_merge_single_wm 555 10.7 0.456 0.605 2.390 2.771 make_images_pack 222 9.7 2.205 2.625 2.207 2.627 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.313 2.564 dbcsr_sort_data 658 11.4 2.193 2.532 2.193 2.532 dbcsr_matrix_vector_mult_local 304 10.0 2.073 2.473 2.075 2.475 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.286 2.369 buffer_matrices_ensure_size 222 8.7 1.749 2.079 1.749 2.079 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.762 1.763 rebuild_ks_matrix 3 7.3 0.000 0.000 1.753 1.754 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.753 1.754 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.539000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 2.168525E+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 0.022 0.039 90.192 90.194 qs_energies 1 2.0 0.000 0.000 89.770 89.774 ls_scf 1 3.0 0.000 0.000 88.437 88.441 dbcsr_multiply_generic 111 6.7 0.015 0.015 74.700 75.038 multiply_cannon 111 7.7 0.027 0.039 52.871 57.705 ls_scf_main 1 4.0 0.000 0.000 54.920 54.926 multiply_cannon_loop 111 8.7 0.135 0.147 50.022 53.744 density_matrix_trs4 2 5.0 0.002 0.003 49.252 49.480 mp_waitall_1 9105 10.9 20.919 30.038 20.919 30.038 ls_scf_init_scf 1 4.0 0.000 0.000 29.836 29.838 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.650 28.751 multiply_cannon_multrec 1332 9.7 13.224 17.031 22.573 27.510 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.281 26.291 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.625 20.668 make_m2s 222 7.7 0.006 0.008 15.131 15.763 make_images 222 8.7 1.367 1.696 15.100 15.734 dbcsr_mm_accdrv_process 4041 10.4 0.349 0.520 8.942 10.482 dbcsr_mm_accdrv_process_sort 4041 11.4 8.462 9.957 8.462 9.957 make_images_data 222 9.7 0.004 0.005 8.769 9.668 hybrid_alltoall_any 227 10.6 0.541 2.570 8.095 9.627 mp_sum_l 887 5.1 5.217 8.380 5.217 8.380 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.210 7.807 mp_irecv_dv 3311 11.0 3.190 7.751 3.190 7.751 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.025 6.801 calculate_norms 2376 9.8 6.061 6.656 6.061 6.656 multiply_cannon_sync_h2d 1332 9.7 4.891 6.046 4.891 6.046 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.920 5.149 arnoldi_extremal 4 6.8 0.000 0.000 4.570 4.583 arnoldi_normal_ev 4 7.8 0.001 0.005 4.570 4.583 build_subspace 16 8.4 0.014 0.021 4.322 4.325 ls_scf_post 1 4.0 0.000 0.000 3.680 3.684 ls_scf_store_result 1 5.0 0.000 0.000 3.401 3.503 dbcsr_matrix_vector_mult 304 9.0 0.010 0.023 3.112 3.346 dbcsr_matrix_vector_mult_local 304 10.0 2.738 3.219 2.740 3.221 mp_allgather_i34 111 8.7 0.842 3.113 0.842 3.113 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.592 2.687 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.171 2.623 dbcsr_data_new 4174 10.1 2.115 2.407 2.115 2.407 make_images_pack 222 9.7 1.817 2.128 1.819 2.130 dbcsr_sort_data 436 11.2 1.836 2.065 1.836 2.065 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.840 1.842 rebuild_ks_matrix 3 7.3 0.000 0.000 1.827 1.830 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.827 1.829 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.194000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1773.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 2.894082E+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 0.024 0.042 92.745 92.746 qs_energies 1 2.0 0.000 0.000 92.219 92.223 ls_scf 1 3.0 0.000 0.000 90.795 90.799 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.623 76.005 ls_scf_main 1 4.0 0.000 0.000 56.842 56.846 multiply_cannon 111 7.7 0.039 0.095 52.205 56.034 multiply_cannon_loop 111 8.7 0.117 0.130 49.427 53.805 density_matrix_trs4 2 5.0 0.002 0.003 50.978 51.181 mp_waitall_1 7281 11.0 23.548 33.501 23.548 33.501 ls_scf_init_scf 1 4.0 0.000 0.000 30.307 30.309 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.102 29.191 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.725 26.734 multiply_cannon_multrec 888 9.7 12.665 15.506 21.310 24.754 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.104 23.352 make_m2s 222 7.7 0.006 0.007 16.333 17.073 make_images 222 8.7 1.585 1.840 16.295 17.033 make_images_data 222 9.7 0.004 0.005 9.401 10.515 hybrid_alltoall_any 227 10.6 0.640 2.932 8.879 10.082 dbcsr_mm_accdrv_process 3754 10.4 0.305 0.490 8.167 9.427 mp_sum_l 887 5.1 5.381 9.025 5.381 9.025 dbcsr_mm_accdrv_process_sort 3754 11.4 7.733 8.937 7.733 8.937 multiply_cannon_sync_h2d 888 9.7 6.055 7.484 6.055 7.484 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.238 7.277 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.475 7.183 mp_irecv_dv 2335 11.1 2.460 7.128 2.460 7.128 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.687 6.807 arnoldi_extremal 4 6.8 0.000 0.000 5.050 5.062 arnoldi_normal_ev 4 7.8 0.001 0.005 5.050 5.062 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.723 4.965 build_subspace 16 8.4 0.014 0.020 4.750 4.757 calculate_norms 1584 9.8 4.334 4.736 4.334 4.736 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.426 3.765 mp_allgather_i34 111 8.7 0.891 3.747 0.891 3.747 ls_scf_post 1 4.0 0.000 0.000 3.646 3.651 dbcsr_matrix_vector_mult_local 304 10.0 3.018 3.600 3.021 3.602 ls_scf_store_result 1 5.0 0.000 0.000 3.394 3.471 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.825 2.900 dbcsr_data_new 4116 9.9 2.107 2.451 2.107 2.451 make_images_sizes 222 9.7 0.000 0.000 1.132 2.393 mp_alltoall_i44 222 10.7 1.132 2.393 1.132 2.393 dbcsr_sort_data 325 11.1 1.831 2.139 1.831 2.139 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.883 1.885 make_images_pack 222 9.7 1.624 1.868 1.627 1.871 rebuild_ks_matrix 3 7.3 0.000 0.000 1.865 1.867 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.865 1.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.746000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2223.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 3.319390E+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 0.027 0.045 96.702 96.703 qs_energies 1 2.0 0.000 0.000 96.137 96.142 ls_scf 1 3.0 0.000 0.000 94.478 94.481 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.334 78.579 ls_scf_main 1 4.0 0.000 0.000 58.693 58.694 multiply_cannon 111 7.7 0.050 0.110 51.724 55.613 density_matrix_trs4 2 5.0 0.002 0.003 52.582 52.707 multiply_cannon_loop 111 8.7 0.152 0.167 46.747 49.577 ls_scf_init_scf 1 4.0 0.000 0.000 32.537 32.539 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.345 31.401 mp_waitall_1 6369 11.0 22.812 29.916 22.812 29.916 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.882 28.896 multiply_cannon_multrec 1332 9.7 14.121 17.617 22.105 25.545 make_m2s 222 7.7 0.007 0.008 21.189 22.554 make_images 222 8.7 3.127 3.612 21.139 22.506 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.354 16.766 make_images_data 222 9.7 0.004 0.004 11.846 13.418 hybrid_alltoall_any 227 10.6 0.797 3.767 11.273 12.828 dbcsr_mm_accdrv_process 3641 10.4 0.310 0.477 7.612 9.133 dbcsr_mm_accdrv_process_sort 3641 11.4 7.172 8.639 7.172 8.639 mp_sum_l 887 5.1 3.846 6.847 3.846 6.847 multiply_cannon_sync_h2d 1332 9.7 5.495 6.228 5.495 6.228 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.090 6.103 mp_irecv_dv 3229 10.9 2.066 6.029 2.066 6.029 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.966 5.368 arnoldi_extremal 4 6.8 0.000 0.000 5.175 5.193 arnoldi_normal_ev 4 7.8 0.001 0.004 5.175 5.193 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.444 5.149 build_subspace 16 8.4 0.014 0.021 4.829 4.836 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.499 4.688 calculate_norms 2376 9.8 4.164 4.515 4.164 4.515 mp_allgather_i34 111 8.7 2.094 4.180 2.094 4.180 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.575 3.870 dbcsr_matrix_vector_mult_local 304 10.0 3.185 3.681 3.187 3.683 dbcsr_sort_data 658 11.4 3.073 3.350 3.073 3.350 ls_scf_post 1 4.0 0.000 0.000 3.248 3.253 dbcsr_special_finalize 555 9.7 0.006 0.007 2.833 3.184 dbcsr_merge_single_wm 555 10.7 0.539 0.671 2.825 3.176 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.033 3.117 ls_scf_store_result 1 5.0 0.000 0.000 3.001 3.052 dbcsr_data_release 10477 10.7 1.586 2.407 1.586 2.407 dbcsr_finalize 304 7.8 0.049 0.061 1.791 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.703000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2741.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 4.757455E+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 0.035 0.051 91.708 91.709 qs_energies 1 2.0 0.000 0.000 90.982 90.987 ls_scf 1 3.0 0.000 0.000 89.011 89.016 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.589 70.803 ls_scf_main 1 4.0 0.000 0.000 56.348 56.348 multiply_cannon 111 7.7 0.080 0.136 52.324 55.725 multiply_cannon_loop 111 8.7 0.088 0.093 49.751 51.120 density_matrix_trs4 2 5.0 0.002 0.003 49.312 49.398 ls_scf_init_scf 1 4.0 0.000 0.000 29.268 29.269 mp_waitall_1 5436 11.0 24.128 28.687 24.128 28.687 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.990 28.026 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.893 25.907 multiply_cannon_multrec 444 9.7 13.768 16.233 20.904 22.681 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.486 14.977 make_m2s 222 7.7 0.005 0.005 13.583 14.510 make_images 222 8.7 2.037 2.476 13.516 14.441 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.142 14.356 hybrid_alltoall_any 227 10.6 0.801 3.832 8.111 9.697 make_images_data 222 9.7 0.003 0.004 8.318 9.620 multiply_cannon_sync_h2d 444 9.7 6.755 8.102 6.755 8.102 dbcsr_mm_accdrv_process 3003 10.4 0.350 0.398 6.830 7.968 dbcsr_mm_accdrv_process_sort 3003 11.4 6.468 7.570 6.468 7.570 arnoldi_extremal 4 6.8 0.000 0.000 5.798 5.813 arnoldi_normal_ev 4 7.8 0.001 0.004 5.798 5.813 build_subspace 16 8.4 0.015 0.020 5.405 5.413 mp_sum_l 887 5.1 2.671 4.819 2.671 4.819 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.452 4.641 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.174 4.376 dbcsr_matrix_vector_mult_local 304 10.0 3.696 4.170 3.698 4.173 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.520 3.780 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.884 3.773 mp_irecv_dv 1241 11.2 1.505 3.755 1.505 3.755 calculate_norms 792 9.8 3.600 3.721 3.600 3.721 mp_allgather_i34 111 8.7 1.145 3.646 1.145 3.646 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.550 3.629 ls_scf_post 1 4.0 0.000 0.000 3.395 3.400 make_images_sizes 222 9.7 0.000 0.000 0.882 3.334 mp_alltoall_i44 222 10.7 0.882 3.334 0.882 3.334 ls_scf_store_result 1 5.0 0.000 0.000 3.191 3.218 dbcsr_finalize 304 7.8 0.062 0.077 2.199 2.302 dbcsr_data_new 4608 9.7 1.805 2.258 1.805 2.258 dbcsr_merge_all 275 8.9 0.478 0.536 2.057 2.143 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.062 2.063 rebuild_ks_matrix 3 7.3 0.000 0.000 2.029 2.030 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.012 2.029 2.030 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.955 1.955 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.709000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_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 8.901521E+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 0.071 0.089 105.538 105.540 qs_energies 1 2.0 0.000 0.000 104.193 104.202 ls_scf 1 3.0 0.000 0.000 101.199 101.208 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.877 75.014 ls_scf_main 1 4.0 0.000 0.000 63.774 63.774 density_matrix_trs4 2 5.0 0.002 0.003 54.745 54.802 multiply_cannon 111 7.7 0.157 0.339 48.664 51.092 multiply_cannon_loop 111 8.7 0.097 0.099 45.535 46.150 ls_scf_init_scf 1 4.0 0.000 0.000 33.652 33.653 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.096 32.120 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.395 29.405 mp_waitall_1 4527 11.1 21.914 25.948 21.914 25.948 make_m2s 222 7.7 0.005 0.005 22.611 23.822 make_images 222 8.7 3.571 3.879 22.503 23.714 multiply_cannon_multrec 444 9.7 17.812 18.499 22.491 23.217 hybrid_alltoall_any 227 10.6 1.654 3.620 12.790 15.617 make_images_data 222 9.7 0.004 0.004 13.010 15.271 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.312 10.635 multiply_cannon_sync_h2d 444 9.7 8.785 8.848 8.785 8.848 arnoldi_extremal 4 6.8 0.000 0.000 7.358 7.372 arnoldi_normal_ev 4 7.8 0.002 0.008 7.358 7.372 build_subspace 16 8.4 0.026 0.035 6.815 6.829 dbcsr_matrix_vector_mult 304 9.0 0.018 0.035 5.447 5.607 dbcsr_matrix_vector_mult_local 304 10.0 5.049 5.355 5.051 5.357 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.166 5.257 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.848 5.097 dbcsr_mm_accdrv_process 1814 10.4 0.289 0.356 4.496 4.625 dbcsr_mm_accdrv_process_sort 1814 11.4 4.161 4.294 4.161 4.294 mp_allgather_i34 111 8.7 1.245 3.965 1.245 3.965 ls_scf_post 1 4.0 0.000 0.000 3.773 3.782 make_images_sizes 222 9.7 0.000 0.000 1.472 3.600 mp_alltoall_i44 222 10.7 1.472 3.600 1.472 3.600 ls_scf_store_result 1 5.0 0.000 0.000 3.497 3.534 calculate_norms 792 9.8 3.236 3.286 3.236 3.286 dbcsr_finalize 304 7.8 0.082 0.090 3.080 3.185 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.963 2.963 dbcsr_merge_all 275 8.9 0.882 0.918 2.863 2.962 dbcsr_complete_redistribute 5 7.6 1.431 1.473 2.733 2.848 dbcsr_sort_data 325 11.1 2.445 2.512 2.445 2.512 matrix_ls_to_qs 2 6.0 0.000 0.000 2.386 2.494 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.459 2.461 rebuild_ks_matrix 3 7.3 0.000 0.000 2.394 2.395 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.002 2.394 2.395 dbcsr_data_new 6591 9.6 1.865 2.373 1.865 2.373 dbcsr_new_transposed 4 7.5 0.241 0.252 2.271 2.288 dbcsr_frobenius_norm 74 6.6 2.057 2.129 2.205 2.243 dbcsr_add_d 103 6.2 0.000 0.000 2.133 2.212 dbcsr_add_anytype 103 7.2 0.859 0.889 2.132 2.212 dbcsr_data_release 12724 10.6 1.972 2.187 1.972 2.187 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.540000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7047.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/03c4f52a6f60150613a1441cdb885f0593e76f8d_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 589.647872E+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 973237336. 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 0.021 0.041 226.654 226.655 qs_mol_dyn_low 1 2.0 0.004 0.032 225.649 225.671 qs_forces 5 3.8 0.005 0.021 225.548 225.550 qs_energies 5 4.8 0.003 0.033 222.528 222.555 scf_env_do_scf 5 5.8 0.000 0.002 208.617 208.620 scf_env_do_scf_inner_loop 105 6.6 0.002 0.007 181.706 181.708 qs_scf_new_mos 105 7.6 0.000 0.001 141.662 141.825 qs_scf_loop_do_ot 105 8.6 0.001 0.001 141.662 141.825 dbcsr_multiply_generic 1445 12.2 0.128 0.137 131.750 132.189 ot_scf_mini 105 9.6 0.003 0.004 131.855 132.010 multiply_cannon 1445 13.2 0.274 0.284 112.741 114.572 multiply_cannon_loop 1445 14.2 2.816 2.968 111.053 112.180 velocity_verlet 4 3.0 0.001 0.010 106.140 106.140 ot_mini 105 10.6 0.001 0.001 59.782 59.891 multiply_cannon_multrec 69360 15.2 29.784 34.735 39.850 44.973 qs_ot_get_p 112 10.4 0.001 0.002 42.201 42.445 mp_waitall_1 488190 16.1 34.340 40.521 34.340 40.521 qs_ot_get_derivative 55 11.6 0.001 0.003 38.085 38.263 multiply_cannon_sync_h2d 69360 15.2 29.289 33.695 29.289 33.695 multiply_cannon_metrocomm3 69360 15.2 0.203 0.212 25.281 31.749 qs_ot_p2m_diag 40 11.0 0.020 0.031 31.214 31.334 rebuild_ks_matrix 110 8.4 0.000 0.001 29.010 29.174 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.020 29.010 29.174 cp_dbcsr_syevd 40 12.0 0.002 0.002 27.979 27.980 init_scf_loop 7 6.6 0.000 0.005 26.872 26.873 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.618 26.762 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.990 23.243 apply_single 62 13.6 0.000 0.000 22.990 23.243 cp_fm_syevd 40 13.0 0.000 0.001 22.740 22.871 prepare_preconditioner 7 7.6 0.000 0.000 21.939 21.972 make_preconditioner 7 8.6 0.000 0.002 21.939 21.972 ot_new_cg_direction 55 11.6 0.001 0.001 20.990 20.991 cp_fm_redistribute_end 40 14.0 8.964 17.877 8.969 17.879 cp_fm_syevd_base 40 14.0 8.901 17.817 8.901 17.817 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.878 17.212 calculate_rho_elec 110 8.6 0.030 0.032 16.877 17.212 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.692 14.870 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.687 14.756 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.713 13.819 mp_sum_l 4764 12.2 11.976 12.648 11.976 12.648 pw_transfer 1645 12.4 0.079 0.097 11.842 12.051 fft_wrap_pw1pw2 1425 13.5 0.012 0.014 11.703 11.914 density_rs2pw 110 9.6 0.005 0.006 11.172 11.655 calculate_dm_sparse 110 9.5 0.000 0.001 11.342 11.513 dbcsr_mm_accdrv_process 154766 15.8 6.221 6.403 9.932 11.225 init_scf_run 5 5.8 0.000 0.001 11.204 11.205 scf_env_initial_rho_setup 5 6.8 0.002 0.003 11.204 11.205 qs_vxc_create 110 10.4 0.002 0.004 10.476 10.511 fft_wrap_pw1pw2_240 915 15.0 0.832 0.908 10.287 10.507 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.214 10.284 cp_fm_cholesky_invert 7 10.6 10.236 10.244 10.236 10.244 check_diag 80 13.5 8.685 8.937 9.696 9.827 fft3d_pb 915 16.0 2.391 2.593 8.479 8.688 sum_up_and_integrate 60 10.3 0.001 0.003 8.529 8.540 integrate_v_rspace 60 11.3 0.002 0.005 8.512 8.524 transfer_rs2pw 445 10.6 0.007 0.008 7.834 8.318 xc_rho_set_and_dset_create 110 12.4 0.076 0.095 7.384 7.626 make_m2s 2890 13.2 0.078 0.088 6.551 7.096 xc_vxc_pw_create 60 11.3 0.039 0.049 7.016 7.050 make_full_single_inverse 7 9.6 0.001 0.008 6.963 6.995 make_images 2890 14.2 0.238 0.258 6.443 6.988 multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.623 6.965 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.663 6.680 acc_transpose_blocks 69360 15.2 0.364 0.384 6.104 6.488 calculate_first_density_matrix 1 7.0 0.000 0.003 6.330 6.354 xc_pw_derive 510 13.4 0.005 0.007 6.263 6.322 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.173 6.220 mp_alltoall_z22v 2340 17.7 5.498 5.757 5.498 5.757 mp_waitany 7680 13.5 4.363 5.000 4.363 5.000 potential_pw2rs 60 12.3 0.002 0.003 4.735 4.768 multiply_cannon_metrocomm4 67915 15.2 0.189 0.207 2.002 4.744 wfi_extrapolate 5 7.8 0.000 0.001 4.591 4.592 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=226.655000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 03c4f52a6f60150613a1441cdb885f0593e76f8d Summary: empty Status: OK