=== 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: 644f5a76d68b492ea6ab77ab84438411b373c60e ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2, # LIBGRPP 20231215 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 15.12.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBGRPP),) USE_LIBGRPP := $(strip $(USE_LIBGRPP)) LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib CFLAGS += -I$(LIBGRPP_INC) DFLAGS += -D__LIBGRPP LIBS += $(LIBGRPP_LIB)/liblibgrpp.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/01 job id: 50922243 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/02 job id: 50922244 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/03 job id: 50922245 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/04 job id: 50922246 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/05 job id: 50922247 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/06 job id: 50922248 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/07 job id: 50922249 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/08 job id: 50922250 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/09 job id: 50922251 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/10 job id: 50922252 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/11 job id: 50922253 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/12 job id: 50922254 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/13 job id: 50922256 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/14 job id: 50922257 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/15 job id: 50922258 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/16 job id: 50922261 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/17 job id: 50922262 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/18 job id: 50922263 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/19 job id: 50922264 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/20 job id: 50922265 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/21 job id: 50922266 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/22 job id: 50922267 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/23 job id: 50922268 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/24 job id: 50922269 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/25 job id: 50922270 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/26 job id: 50922271 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/27 job id: 50922272 --- 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/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 172669. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 133.607 133.607 farming_run 1 2.0 133.184 133.185 133.579 133.583 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.496490E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.025 114.743 114.743 qs_energies 1 2.0 0.000 0.000 114.532 114.534 mp2_main 1 3.0 0.000 0.000 112.459 112.461 mp2_gpw_main 1 4.0 0.028 0.050 111.470 111.472 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.505 92.923 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.663 55.081 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.163 41.064 46.239 get_2c_integrals 1 6.0 0.008 0.009 36.831 37.670 integrate_v_rspace 273 8.0 0.440 0.455 24.667 29.628 pw_transfer 6555 10.6 0.380 0.392 26.833 27.512 fft_wrap_pw1pw2 5465 11.4 0.046 0.050 25.468 26.225 grid_integrate_task_list 273 9.0 20.566 26.003 20.566 26.003 fft_wrap_pw1pw2_100 2178 12.4 0.028 0.031 23.008 23.780 rpa_ri_compute_en 1 5.0 0.019 0.021 18.843 19.063 compute_2c_integrals 1 7.0 0.002 0.002 18.938 18.939 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.560 18.676 mp2_eri_2c_integrate_gpw 1 9.0 2.392 2.431 18.559 18.676 cp_fm_cholesky_decompose 12 8.2 17.815 18.627 17.815 18.627 cholesky_decomp 1 7.0 0.000 0.000 16.733 17.547 fft3d_s 5443 13.4 16.096 16.741 16.117 16.763 ao_to_mo_and_store_B_mult_1 272 7.0 10.771 15.346 10.771 15.346 calculate_wavefunction 272 8.0 5.377 5.517 12.308 12.998 rpa_num_int 1 6.0 0.000 0.001 10.595 10.595 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.586 10.591 calc_mat_Q 8 8.0 0.000 0.000 9.453 9.550 contract_S_to_Q 8 9.0 0.000 0.000 8.876 8.972 calc_potential_gpw 544 9.5 0.004 0.004 8.242 8.658 parallel_gemm_fm 14 9.1 0.000 0.000 8.454 8.549 parallel_gemm_fm_cosma 14 10.1 8.454 8.549 8.454 8.549 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.056 8.277 potential_pw2rs 545 10.0 0.107 0.109 7.460 8.155 create_integ_mat 1 6.0 0.023 0.028 7.736 7.736 collocate_single_gaussian 272 10.0 0.038 0.041 7.308 7.514 array2fm 1 7.0 0.000 0.000 6.620 7.179 pw_scatter_s 2720 13.7 4.354 4.501 4.354 4.501 pw_gather_s 2722 13.2 3.488 3.863 3.488 3.863 array2fm_buffer_send 1 8.0 2.902 3.193 2.902 3.193 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.471325, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2799.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 200775. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.037 419.765 419.767 farming_run 1 2.0 419.158 419.162 419.732 419.734 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.241158E+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 0.011 0.030 217.121 217.122 qs_energies 1 2.0 0.000 0.000 216.910 216.916 scf_env_do_scf 1 3.0 0.000 0.000 114.816 114.817 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.915 113.922 rebuild_ks_matrix 4 6.0 0.000 0.000 113.914 113.921 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.914 113.921 hfx_ks_matrix 4 8.0 0.001 0.001 113.565 113.570 integrate_four_center 4 9.0 0.152 0.476 113.564 113.569 integrate_four_center_main 4 10.0 0.115 0.525 101.945 105.003 integrate_four_center_bin 269 11.0 101.830 104.994 101.830 104.994 mp2_main 1 3.0 0.000 0.000 101.804 101.810 mp2_gpw_main 1 4.0 0.049 0.069 100.947 100.956 init_scf_loop 1 4.0 0.000 0.000 96.821 96.822 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.042 75.343 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.859 55.160 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.162 41.580 46.595 integrate_v_rspace 95 8.0 0.397 0.559 28.059 32.933 pw_transfer 2240 10.6 0.144 0.165 29.540 30.035 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.531 29.076 mp2_ri_gpw_compute_en 1 5.0 0.055 0.064 26.758 28.873 ao_to_mo_and_store_B_mult_1 91 7.0 10.604 28.666 10.604 28.666 grid_integrate_task_list 95 9.0 23.477 28.555 23.477 28.555 fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.263 26.685 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.841 1.887 24.805 24.817 get_2c_integrals 1 6.0 0.000 0.000 20.095 20.117 compute_2c_integrals 1 7.0 0.002 0.003 19.073 19.077 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.716 18.948 mp2_eri_2c_integrate_gpw 1 9.0 1.733 1.857 18.715 18.947 fft3d_s 1823 13.4 18.474 18.799 18.487 18.812 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.993 17.993 calculate_wavefunction 91 8.0 2.008 2.041 9.616 9.856 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.592 8.656 9.375 potential_pw2rs 186 10.0 0.033 0.035 8.450 9.059 local_gemm 172 8.0 8.099 8.784 8.099 8.784 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.212 8.558 mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.518 7.913 8.322 calc_potential_gpw 182 9.5 0.002 0.002 7.931 8.125 collocate_single_gaussian 91 10.0 0.016 0.020 7.787 8.026 integrate_four_center_load 4 10.0 0.000 0.000 6.776 6.780 hfx_load_balance 1 11.0 0.000 0.000 6.776 6.780 mp2_ri_gpw_compute_en_ener 172 7.0 6.351 6.427 6.351 6.427 mp_sendrecv_dm3 2068 8.0 5.953 6.355 5.953 6.355 mp_sync 37 10.5 3.571 6.318 3.571 6.318 pw_gather_s 912 13.2 4.465 5.059 4.465 5.059 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.942416, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1500.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 453.009408E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 56.376 56.377 qs_mol_dyn_low 1 2.0 0.003 0.005 56.145 56.153 qs_forces 11 3.9 0.004 0.007 56.081 56.082 qs_energies 11 4.9 0.002 0.006 54.518 54.529 scf_env_do_scf 11 5.9 0.000 0.001 48.528 48.528 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 46.393 46.393 qs_scf_new_mos 108 7.5 0.000 0.001 35.909 36.198 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.908 36.198 dbcsr_multiply_generic 2286 12.5 0.093 0.096 35.241 35.692 ot_scf_mini 108 9.5 0.002 0.002 34.152 34.321 multiply_cannon 2286 13.5 0.190 0.209 26.843 28.545 multiply_cannon_loop 2286 14.5 1.822 1.957 26.131 27.863 velocity_verlet 10 3.0 0.001 0.002 27.718 27.719 ot_mini 108 10.5 0.001 0.006 20.742 20.965 qs_ot_get_derivative 108 11.5 0.001 0.001 17.610 17.799 mp_waitall_1 245248 16.5 9.272 15.211 9.272 15.211 multiply_cannon_metrocomm3 54864 15.5 0.072 0.077 6.489 13.229 multiply_cannon_multrec 54864 15.5 3.618 5.698 7.593 10.860 qs_ot_get_p 119 10.4 0.001 0.001 8.487 8.791 rebuild_ks_matrix 119 8.3 0.000 0.000 8.072 8.228 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.014 8.072 8.228 mp_sum_l 7287 12.8 6.306 7.836 6.306 7.836 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.112 7.249 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.069 6.530 multiply_cannon_sync_h2d 54864 15.5 5.088 6.257 5.088 6.257 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.007 6.115 dbcsr_mm_accdrv_process 76910 16.1 1.833 2.906 3.889 5.589 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.497 5.548 init_scf_run 11 5.9 0.000 0.001 4.652 4.652 scf_env_initial_rho_setup 11 6.9 0.000 0.002 4.652 4.652 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.445 4.651 calculate_rho_elec 119 8.7 0.011 0.017 4.444 4.650 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.647 4.647 sum_up_and_integrate 119 10.3 0.001 0.003 4.601 4.607 integrate_v_rspace 119 11.3 0.002 0.003 4.590 4.598 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.414 4.414 cp_fm_redistribute_end 50 14.0 2.248 4.383 2.257 4.387 cp_fm_diag_elpa_base 50 14.0 2.123 4.273 2.127 4.280 multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 2.017 3.493 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.953 3.151 apply_single 119 13.6 0.000 0.000 2.952 3.151 calculate_dm_sparse 119 9.5 0.000 0.000 2.987 3.131 ot_diis_step 108 11.5 0.007 0.018 2.832 2.833 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.658 2.735 acc_transpose_blocks 54864 15.5 0.222 0.245 2.201 2.723 jit_kernel_multiply 13 15.8 1.994 2.593 1.994 2.593 density_rs2pw 119 9.7 0.004 0.004 2.353 2.434 calculate_first_density_matrix 1 7.0 0.001 0.010 2.356 2.361 wfi_extrapolate 11 7.9 0.001 0.001 2.217 2.218 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.211 2.213 mp_sum_d 4137 12.0 1.508 2.122 1.508 2.122 init_scf_loop 11 6.9 0.000 0.002 2.114 2.114 grid_integrate_task_list 119 12.3 2.006 2.100 2.006 2.100 potential_pw2rs 119 12.3 0.004 0.004 1.967 1.984 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.911 1.974 pw_transfer 1439 11.6 0.052 0.057 1.861 1.941 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.786 1.868 make_m2s 4572 13.5 0.053 0.055 1.779 1.828 make_images 4572 14.5 0.133 0.140 1.697 1.745 mp_alltoall_d11v 2130 13.8 1.478 1.719 1.478 1.719 fft3d_ps 1201 14.6 0.371 0.480 1.499 1.578 transfer_rs2pw 487 10.6 0.005 0.006 1.480 1.559 fft_wrap_pw1pw2_140 487 13.2 0.108 0.115 1.377 1.461 mp_waitany 12084 13.8 1.283 1.452 1.283 1.452 transfer_pw2rs 487 13.2 0.006 0.006 1.416 1.432 acc_transpose_blocks_sync 164592 16.5 1.196 1.431 1.196 1.431 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.405 1.427 grid_collocate_task_list 119 9.7 1.348 1.421 1.348 1.421 dbcsr_dot_sd 1205 11.9 0.048 0.059 0.841 1.223 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.377000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.185280E+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 1394209. 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 0.007 0.023 38.346 38.346 qs_mol_dyn_low 1 2.0 0.003 0.003 38.144 38.152 qs_forces 11 3.9 0.002 0.003 38.085 38.086 qs_energies 11 4.9 0.004 0.005 36.428 36.433 scf_env_do_scf 11 5.9 0.001 0.001 31.338 31.338 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 28.982 28.982 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.071 22.400 qs_scf_new_mos 108 7.5 0.001 0.001 20.503 20.727 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.503 20.727 ot_scf_mini 108 9.5 0.002 0.003 19.589 19.746 multiply_cannon 2286 13.5 0.209 0.217 17.105 18.593 velocity_verlet 10 3.0 0.001 0.001 18.057 18.058 multiply_cannon_loop 2286 14.5 1.193 1.252 15.963 17.383 ot_mini 108 10.5 0.001 0.001 12.106 12.330 mp_waitall_1 200699 16.5 5.595 10.694 5.595 10.694 qs_ot_get_derivative 108 11.5 0.001 0.001 9.757 9.918 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.149 9.480 multiply_cannon_multrec 27432 15.5 1.826 4.077 6.263 9.135 rebuild_ks_matrix 119 8.3 0.000 0.000 6.675 6.811 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.675 6.811 dbcsr_mm_accdrv_process 47894 16.0 3.661 5.956 4.357 6.466 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.870 5.993 qs_ot_get_p 119 10.4 0.001 0.001 4.573 4.788 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.783 4.591 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.951 4.043 apply_single 119 13.6 0.000 0.000 2.951 4.043 init_scf_run 11 5.9 0.000 0.001 3.906 3.907 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.906 3.906 mp_sum_l 7287 12.8 1.956 3.824 1.956 3.824 sum_up_and_integrate 119 10.3 0.001 0.001 3.622 3.627 integrate_v_rspace 119 11.3 0.002 0.002 3.608 3.613 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.534 3.562 calculate_rho_elec 119 8.7 0.021 0.024 3.533 3.561 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.954 2.972 make_m2s 4572 13.5 0.051 0.053 2.556 2.886 make_images 4572 14.5 0.206 0.246 2.466 2.800 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.560 2.560 calculate_first_density_matrix 1 7.0 0.000 0.000 2.427 2.429 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.294 2.377 init_scf_loop 11 6.9 0.000 0.000 2.336 2.337 ot_diis_step 108 11.5 0.010 0.011 2.302 2.303 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.253 2.254 cp_fm_redistribute_end 50 14.0 1.142 2.229 1.145 2.232 calculate_dm_sparse 119 9.5 0.000 0.001 2.115 2.191 cp_fm_diag_elpa_base 50 14.0 1.055 2.142 1.083 2.179 multiply_cannon_sync_h2d 27432 15.5 1.674 2.170 1.674 2.170 acc_transpose_blocks 27432 15.5 0.115 0.121 1.647 2.028 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.953 1.955 grid_integrate_task_list 119 12.3 1.837 1.913 1.837 1.913 density_rs2pw 119 9.7 0.004 0.004 1.838 1.901 pw_transfer 1439 11.6 0.065 0.069 1.806 1.835 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.765 1.806 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.714 1.746 jit_kernel_multiply 8 16.3 0.639 1.667 0.639 1.667 make_images_data 4572 15.5 0.048 0.055 1.215 1.517 prepare_preconditioner 11 7.9 0.000 0.000 1.475 1.502 make_preconditioner 11 8.9 0.000 0.000 1.475 1.501 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.382 1.439 wfi_extrapolate 11 7.9 0.001 0.001 1.422 1.422 fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.375 1.407 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.083 1.404 potential_pw2rs 119 12.3 0.006 0.006 1.380 1.388 fft3d_ps 1201 14.6 0.519 0.576 1.345 1.371 grid_collocate_task_list 119 9.7 1.286 1.348 1.286 1.348 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.307 1.316 mp_alltoall_d11v 2130 13.8 1.174 1.296 1.174 1.296 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.194 1.240 transfer_rs2pw 487 10.6 0.005 0.005 1.023 1.097 mp_sum_d 4137 12.0 0.522 0.997 0.522 0.997 mp_allgather_i34 2286 14.5 0.565 0.951 0.565 0.951 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.693 0.942 acc_transpose_blocks_sync 82296 16.5 0.814 0.940 0.814 0.940 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.925 0.925 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.861 0.874 transfer_pw2rs 487 13.2 0.004 0.006 0.860 0.865 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.701 0.768 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.346000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.545455, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.473472E+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 0.007 0.028 31.933 31.934 qs_mol_dyn_low 1 2.0 0.003 0.003 31.742 31.750 qs_forces 11 3.9 0.002 0.003 31.685 31.685 qs_energies 11 4.9 0.001 0.002 30.145 30.147 scf_env_do_scf 11 5.9 0.001 0.001 25.390 25.390 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.005 23.006 dbcsr_multiply_generic 2286 12.5 0.095 0.097 17.097 17.166 qs_scf_new_mos 108 7.5 0.001 0.001 15.375 15.389 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.375 15.388 velocity_verlet 10 3.0 0.001 0.001 15.012 15.013 ot_scf_mini 108 9.5 0.002 0.002 14.616 14.629 multiply_cannon 2286 13.5 0.192 0.197 13.939 14.562 multiply_cannon_loop 2286 14.5 0.863 0.921 13.173 13.804 ot_mini 108 10.5 0.001 0.001 9.072 9.087 qs_ot_get_derivative 108 11.5 0.001 0.001 7.586 7.600 multiply_cannon_multrec 18288 15.5 1.878 2.825 7.111 7.420 rebuild_ks_matrix 119 8.3 0.000 0.000 5.945 5.960 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.944 5.960 dbcsr_mm_accdrv_process 38222 16.0 5.077 5.805 5.140 5.870 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.234 5.249 mp_waitall_1 158411 16.6 2.662 3.769 2.662 3.769 init_scf_run 11 5.9 0.000 0.001 3.586 3.586 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.585 3.586 sum_up_and_integrate 119 10.3 0.001 0.001 3.516 3.522 integrate_v_rspace 119 11.3 0.002 0.003 3.503 3.511 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.936 3.477 qs_ot_get_p 119 10.4 0.001 0.001 3.298 3.320 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.232 3.239 calculate_rho_elec 119 8.7 0.031 0.031 3.232 3.239 multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.519 2.487 calculate_first_density_matrix 1 7.0 0.000 0.000 2.372 2.372 init_scf_loop 11 6.9 0.000 0.000 2.369 2.370 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.944 2.343 apply_single 119 13.6 0.000 0.000 1.943 2.343 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.203 2.210 calculate_dm_sparse 119 9.5 0.000 0.001 1.970 1.977 density_rs2pw 119 9.7 0.004 0.004 1.797 1.946 make_m2s 4572 13.5 0.043 0.045 1.784 1.927 grid_integrate_task_list 119 12.3 1.803 1.916 1.803 1.916 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.907 1.907 pw_transfer 1439 11.6 0.065 0.068 1.844 1.853 make_images 4572 14.5 0.192 0.205 1.698 1.840 acc_transpose_blocks 18288 15.5 0.079 0.081 1.687 1.800 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.751 1.762 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.736 1.737 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.708 1.712 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.661 1.670 cp_fm_diag_elpa_base 50 14.0 1.638 1.651 1.659 1.669 prepare_preconditioner 11 7.9 0.000 0.000 1.628 1.630 make_preconditioner 11 8.9 0.000 0.000 1.628 1.630 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.592 1.599 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.492 1.574 ot_diis_step 108 11.5 0.011 0.011 1.469 1.469 mp_sum_l 7287 12.8 0.982 1.447 0.982 1.447 fft_wrap_pw1pw2_140 487 13.2 0.179 0.183 1.420 1.430 grid_collocate_task_list 119 9.7 1.233 1.361 1.233 1.361 potential_pw2rs 119 12.3 0.007 0.008 1.320 1.325 fft3d_ps 1201 14.6 0.545 0.566 1.306 1.317 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.306 1.310 multiply_cannon_sync_h2d 18288 15.5 1.047 1.211 1.047 1.211 wfi_extrapolate 11 7.9 0.001 0.001 1.162 1.162 transfer_rs2pw 487 10.6 0.005 0.005 0.946 1.102 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.945 0.962 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.934 0.935 make_images_data 4572 15.5 0.047 0.051 0.765 0.930 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.851 0.881 hybrid_alltoall_any 4725 16.4 0.058 0.118 0.663 0.856 acc_transpose_blocks_sync 54864 16.5 0.738 0.818 0.738 0.818 mp_alltoall_d11v 2130 13.8 0.657 0.811 0.657 0.811 transfer_pw2rs 487 13.2 0.004 0.004 0.793 0.795 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.779 0.781 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.668 0.740 cp_fm_cholesky_invert 11 10.9 0.687 0.690 0.687 0.690 mp_alltoall_z22v 1201 16.6 0.612 0.681 0.612 0.681 transfer_rs2pw_140 130 11.5 0.115 0.117 0.500 0.657 jit_kernel_transpose 5 15.6 0.634 0.657 0.634 0.657 mp_waitany 9880 13.7 0.511 0.640 0.511 0.640 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.934000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=2.048987 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 559.980544E+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 0.029 36.862 36.863 qs_mol_dyn_low 1 2.0 0.003 0.003 36.677 36.686 qs_forces 11 3.9 0.002 0.002 36.618 36.619 qs_energies 11 4.9 0.002 0.002 34.896 34.902 scf_env_do_scf 11 5.9 0.001 0.001 29.790 29.791 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.331 26.331 dbcsr_multiply_generic 2286 12.5 0.102 0.105 19.979 20.108 velocity_verlet 10 3.0 0.001 0.001 18.792 18.793 qs_scf_new_mos 108 7.5 0.001 0.001 18.094 18.150 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.094 18.150 ot_scf_mini 108 9.5 0.002 0.003 17.057 17.124 multiply_cannon 2286 13.5 0.218 0.226 16.173 17.024 multiply_cannon_loop 2286 14.5 1.488 1.603 15.194 15.872 ot_mini 108 10.5 0.001 0.001 10.384 10.445 multiply_cannon_multrec 27432 15.5 2.444 3.140 9.081 9.378 qs_ot_get_derivative 108 11.5 0.001 0.001 8.521 8.588 dbcsr_mm_accdrv_process 47916 15.9 6.171 7.677 6.538 7.881 rebuild_ks_matrix 119 8.3 0.000 0.000 6.420 6.471 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.420 6.471 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.689 5.735 qs_ot_get_p 119 10.4 0.001 0.001 3.803 3.892 init_scf_run 11 5.9 0.000 0.001 3.758 3.758 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.758 3.758 sum_up_and_integrate 119 10.3 0.001 0.001 3.561 3.570 integrate_v_rspace 119 11.3 0.002 0.003 3.550 3.559 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.241 3.556 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.461 3.494 calculate_rho_elec 119 8.7 0.040 0.046 3.460 3.493 init_scf_loop 11 6.9 0.000 0.000 3.439 3.439 prepare_preconditioner 11 7.9 0.000 0.000 2.580 2.588 make_preconditioner 11 8.9 0.000 0.000 2.580 2.588 acc_transpose_blocks 27432 15.5 0.119 0.122 2.335 2.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.186 2.514 make_m2s 4572 13.5 0.054 0.057 2.373 2.479 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.357 2.390 make_images 4572 14.5 0.274 0.333 2.265 2.368 mp_waitall_1 137007 16.6 1.896 2.362 1.896 2.362 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.334 2.345 calculate_dm_sparse 119 9.5 0.000 0.001 2.249 2.308 calculate_first_density_matrix 1 7.0 0.000 0.000 2.284 2.285 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.030 2.228 apply_single 119 13.6 0.000 0.000 2.030 2.228 pw_transfer 1439 11.6 0.065 0.069 2.052 2.089 density_rs2pw 119 9.7 0.003 0.004 1.896 2.005 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.960 2.000 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.923 1.923 grid_integrate_task_list 119 12.3 1.837 1.902 1.837 1.902 ot_diis_step 108 11.5 0.012 0.012 1.822 1.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.821 1.822 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.654 1.663 cp_fm_diag_elpa_base 50 14.0 1.617 1.635 1.651 1.661 fft_wrap_pw1pw2_140 487 13.2 0.227 0.233 1.598 1.639 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.637 acc_transpose_blocks_sync 82296 16.5 1.359 1.566 1.359 1.566 fft3d_ps 1201 14.6 0.590 0.651 1.449 1.474 mp_sum_l 7287 12.8 1.009 1.452 1.009 1.452 wfi_extrapolate 11 7.9 0.001 0.001 1.420 1.420 potential_pw2rs 119 12.3 0.008 0.009 1.360 1.364 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.340 1.350 multiply_cannon_metrocomm3 27432 15.5 0.039 0.041 0.849 1.324 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.302 1.323 grid_collocate_task_list 119 9.7 1.249 1.320 1.249 1.320 cp_fm_upper_to_full 72 14.2 0.830 1.179 0.830 1.179 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.081 1.082 dbcsr_complete_redistribute 329 12.2 0.117 0.144 0.794 1.073 jit_kernel_multiply 6 16.4 0.302 1.068 0.302 1.068 transfer_rs2pw 487 10.6 0.004 0.005 0.937 1.048 make_images_data 4572 15.5 0.049 0.054 0.880 1.012 hybrid_alltoall_any 4725 16.4 0.066 0.154 0.752 0.945 mp_alltoall_d11v 2130 13.8 0.783 0.900 0.783 0.900 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.876 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.587 0.859 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 0.828 0.844 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.826 transfer_pw2rs 487 13.2 0.004 0.004 0.774 0.777 cp_fm_cholesky_invert 11 10.9 0.773 0.776 0.773 0.776 mp_alltoall_z22v 1201 16.6 0.741 0.769 0.741 0.769 mp_alltoall_i22 627 13.8 0.447 0.754 0.447 0.754 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.863000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=531.363636, yerr=2.772355 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 634.769408E+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 0.030 28.421 28.422 qs_mol_dyn_low 1 2.0 0.003 0.003 28.257 28.265 qs_forces 11 3.9 0.002 0.003 28.199 28.200 qs_energies 11 4.9 0.001 0.001 26.499 26.502 scf_env_do_scf 11 5.9 0.000 0.001 21.759 21.759 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.343 19.344 velocity_verlet 10 3.0 0.001 0.002 14.518 14.520 dbcsr_multiply_generic 2286 12.5 0.093 0.096 13.180 13.270 qs_scf_new_mos 108 7.5 0.001 0.001 11.732 11.759 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.732 11.758 multiply_cannon 2286 13.5 0.223 0.228 10.665 11.168 ot_scf_mini 108 9.5 0.002 0.002 11.033 11.057 multiply_cannon_loop 2286 14.5 0.645 0.667 9.759 9.964 ot_mini 108 10.5 0.001 0.001 6.431 6.459 multiply_cannon_multrec 9144 15.5 1.679 2.033 6.063 6.451 rebuild_ks_matrix 119 8.3 0.000 0.000 5.747 5.772 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.747 5.772 qs_ot_get_derivative 108 11.5 0.001 0.001 5.154 5.179 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.112 5.133 dbcsr_mm_accdrv_process 12550 15.8 3.651 4.303 4.272 4.367 sum_up_and_integrate 119 10.3 0.001 0.001 3.404 3.408 integrate_v_rspace 119 11.3 0.003 0.003 3.394 3.398 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.333 3.340 calculate_rho_elec 119 8.7 0.060 0.061 3.333 3.339 init_scf_run 11 5.9 0.000 0.001 3.307 3.307 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.307 3.307 qs_ot_get_p 119 10.4 0.001 0.001 2.736 2.769 init_scf_loop 11 6.9 0.000 0.000 2.397 2.398 calculate_first_density_matrix 1 7.0 0.000 0.000 2.182 2.184 pw_transfer 1439 11.6 0.065 0.068 2.087 2.098 mp_waitall_1 115863 16.7 1.458 2.046 1.458 2.046 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.993 2.006 grid_integrate_task_list 119 12.3 1.868 1.922 1.868 1.922 make_m2s 4572 13.5 0.033 0.034 1.741 1.900 calculate_dm_sparse 119 9.5 0.000 0.000 1.857 1.875 make_images 4572 14.5 0.269 0.301 1.652 1.810 density_rs2pw 119 9.7 0.003 0.003 1.723 1.796 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.781 1.783 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.683 1.705 prepare_preconditioner 11 7.9 0.000 0.000 1.678 1.683 make_preconditioner 11 8.9 0.000 0.000 1.678 1.683 fft_wrap_pw1pw2_140 487 13.2 0.325 0.332 1.662 1.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.573 1.598 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.542 1.542 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.528 1.529 acc_transpose_blocks 9144 15.5 0.043 0.044 1.435 1.484 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.375 1.383 grid_collocate_task_list 119 9.7 1.296 1.366 1.296 1.366 fft3d_ps 1201 14.6 0.650 0.664 1.345 1.355 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.313 1.327 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.267 1.275 cp_fm_diag_elpa_base 50 14.0 1.240 1.258 1.266 1.274 ot_diis_step 108 11.5 0.013 0.013 1.266 1.266 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.258 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.219 1.257 apply_single 119 13.6 0.000 0.000 1.219 1.257 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.226 1.227 potential_pw2rs 119 12.3 0.010 0.011 1.221 1.223 wfi_extrapolate 11 7.9 0.001 0.001 1.074 1.074 jit_kernel_multiply 6 15.4 0.581 1.065 0.581 1.065 hybrid_alltoall_any 4725 16.4 0.065 0.179 0.747 0.981 make_images_data 4572 15.5 0.043 0.047 0.751 0.931 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.928 mp_alltoall_d11v 2130 13.8 0.754 0.880 0.754 0.880 cp_fm_cholesky_invert 11 10.9 0.834 0.836 0.834 0.836 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.442 0.824 transfer_rs2pw 487 10.6 0.004 0.004 0.743 0.820 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.805 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.755 0.758 acc_transpose_blocks_sync 27432 16.5 0.722 0.757 0.722 0.757 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.672 0.719 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.655 0.668 multiply_cannon_metrocomm1 9144 15.5 0.023 0.023 0.314 0.659 transfer_pw2rs 487 13.2 0.003 0.004 0.631 0.633 mp_allgather_i34 2286 14.5 0.223 0.630 0.223 0.630 mp_alltoall_z22v 1201 16.6 0.568 0.603 0.568 0.603 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.422000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=603.909091, yerr=5.230236 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 769.425408E+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 43.182 43.183 qs_mol_dyn_low 1 2.0 0.003 0.003 42.985 42.993 qs_forces 11 3.9 0.002 0.002 42.921 42.922 qs_energies 11 4.9 0.001 0.002 40.884 40.889 scf_env_do_scf 11 5.9 0.001 0.001 35.161 35.161 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.406 27.408 velocity_verlet 10 3.0 0.001 0.002 24.247 24.253 dbcsr_multiply_generic 2286 12.5 0.102 0.103 19.098 19.271 qs_scf_new_mos 108 7.5 0.001 0.001 17.558 17.659 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.557 17.658 ot_scf_mini 108 9.5 0.002 0.002 16.396 16.499 multiply_cannon 2286 13.5 0.297 0.304 15.081 15.943 multiply_cannon_loop 2286 14.5 0.873 0.892 13.814 14.710 ot_mini 108 10.5 0.001 0.001 9.933 10.049 multiply_cannon_multrec 9144 15.5 3.411 4.713 8.794 8.884 qs_ot_get_derivative 108 11.5 0.001 0.001 7.890 7.993 init_scf_loop 11 6.9 0.000 0.000 7.727 7.731 rebuild_ks_matrix 119 8.3 0.000 0.000 7.380 7.523 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.379 7.522 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.648 6.778 prepare_preconditioner 11 7.9 0.000 0.000 6.740 6.753 make_preconditioner 11 8.9 0.000 0.000 6.740 6.753 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.297 6.636 dbcsr_mm_accdrv_process 12550 15.8 4.585 6.485 5.245 6.549 cp_fm_upper_to_full 72 14.2 3.164 4.557 3.164 4.557 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.359 4.419 calculate_rho_elec 119 8.7 0.117 0.120 4.358 4.419 sum_up_and_integrate 119 10.3 0.001 0.001 3.956 3.961 integrate_v_rspace 119 11.3 0.003 0.003 3.946 3.951 qs_ot_get_p 119 10.4 0.001 0.001 3.532 3.669 init_scf_run 11 5.9 0.000 0.001 3.665 3.665 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.665 3.665 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.862 3.271 mp_waitall_1 94719 16.7 2.322 3.257 2.322 3.257 pw_transfer 1439 11.6 0.069 0.069 3.077 3.083 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.978 2.985 dbcsr_complete_redistribute 329 12.2 0.282 0.286 1.975 2.820 fft_wrap_pw1pw2_140 487 13.2 0.650 0.657 2.531 2.541 make_m2s 4572 13.5 0.037 0.037 2.396 2.539 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.203 2.520 apply_single 119 13.6 0.000 0.000 2.202 2.520 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.674 2.498 make_images 4572 14.5 0.356 0.387 2.276 2.417 calculate_dm_sparse 119 9.5 0.000 0.000 2.292 2.350 density_rs2pw 119 9.7 0.003 0.003 2.292 2.328 mp_alltoall_i22 627 13.8 1.420 2.256 1.420 2.256 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.437 2.255 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.356 2.189 calculate_first_density_matrix 1 7.0 0.000 0.000 2.118 2.182 grid_integrate_task_list 119 12.3 2.096 2.166 2.096 2.166 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.091 2.143 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.111 2.113 ot_diis_step 108 11.5 0.014 0.014 2.017 2.017 fft3d_ps 1201 14.6 0.869 0.888 1.899 1.903 acc_transpose_blocks 9144 15.5 0.045 0.046 1.821 1.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.808 1.809 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.777 1.779 mp_sum_l 7287 12.8 1.075 1.761 1.075 1.761 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.751 1.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.556 1.596 grid_collocate_task_list 119 9.7 1.533 1.577 1.533 1.577 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.451 1.451 cp_fm_diag_elpa_base 50 14.0 1.304 1.359 1.449 1.449 wfi_extrapolate 11 7.9 0.001 0.001 1.422 1.422 potential_pw2rs 119 12.3 0.014 0.014 1.418 1.419 cp_fm_cholesky_invert 11 10.9 1.383 1.387 1.383 1.387 mp_alltoall_d11v 2130 13.8 1.291 1.376 1.291 1.376 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.294 1.355 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.316 1.334 hybrid_alltoall_any 4725 16.4 0.091 0.151 1.081 1.301 make_images_data 4572 15.5 0.047 0.049 1.007 1.197 acc_transpose_blocks_sync 27432 16.5 1.115 1.141 1.115 1.141 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.108 1.121 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.996 1.049 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.942 0.955 qs_create_task_list 11 7.9 0.000 0.001 0.927 0.937 generate_qs_task_list 11 8.9 0.369 0.388 0.927 0.937 mp_alltoall_z22v 1201 16.6 0.894 0.919 0.894 0.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.183000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=723.090909, yerr=12.929561 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 503.042048E+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 2166702. 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 0.007 0.024 82.897 82.898 qs_mol_dyn_low 1 2.0 0.003 0.003 82.652 82.661 qs_forces 11 3.9 0.003 0.003 82.585 82.586 qs_energies 11 4.9 0.001 0.002 79.684 79.696 scf_env_do_scf 11 5.9 0.000 0.001 70.917 70.919 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.523 65.524 dbcsr_multiply_generic 2055 12.4 0.106 0.110 52.064 52.308 qs_scf_new_mos 99 7.5 0.000 0.001 48.507 48.599 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.506 48.599 ot_scf_mini 99 9.5 0.002 0.002 46.052 46.154 velocity_verlet 10 3.0 0.001 0.001 44.334 44.335 multiply_cannon 2055 13.4 0.179 0.186 43.009 43.873 multiply_cannon_loop 2055 14.4 1.787 1.848 42.072 42.891 ot_mini 99 10.5 0.001 0.001 27.532 27.637 qs_ot_get_derivative 99 11.5 0.001 0.001 20.630 20.728 multiply_cannon_multrec 49320 15.4 11.331 11.979 17.320 17.948 rebuild_ks_matrix 110 8.3 0.000 0.000 14.450 14.575 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.450 14.574 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.664 12.776 mp_waitall_1 220248 16.4 11.400 12.603 11.400 12.603 multiply_cannon_sync_h2d 49320 15.4 9.530 10.033 9.530 10.033 qs_ot_get_p 110 10.4 0.001 0.001 9.872 9.984 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.160 8.700 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 6.984 8.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.228 7.753 apply_single 110 13.6 0.000 0.001 7.228 7.752 sum_up_and_integrate 110 10.3 0.002 0.003 6.948 6.961 integrate_v_rspace 110 11.3 0.002 0.003 6.922 6.942 init_scf_run 11 5.9 0.000 0.001 6.701 6.701 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.701 6.701 ot_diis_step 99 11.5 0.006 0.006 6.627 6.627 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.540 6.578 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.342 6.498 calculate_rho_elec 110 8.6 0.020 0.024 6.342 6.497 dbcsr_mm_accdrv_process 87628 16.1 3.050 3.171 5.859 6.138 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.675 5.675 mp_sum_l 6594 12.7 4.619 5.671 4.619 5.671 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.492 5.556 init_scf_loop 11 6.9 0.000 0.000 5.363 5.363 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.077 5.104 cp_fm_diag_elpa_base 48 14.0 5.063 5.089 5.074 5.102 make_m2s 4110 13.4 0.060 0.067 3.972 4.082 wfi_extrapolate 11 7.9 0.001 0.001 4.059 4.059 make_images 4110 14.4 0.178 0.193 3.876 3.992 multiply_cannon_metrocomm1 49320 15.4 0.063 0.065 2.611 3.961 calculate_dm_sparse 110 9.5 0.001 0.001 3.818 3.931 density_rs2pw 110 9.6 0.004 0.004 3.332 3.537 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.532 3.536 grid_integrate_task_list 110 12.3 3.253 3.419 3.253 3.419 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.334 3.408 prepare_preconditioner 11 7.9 0.000 0.000 3.212 3.236 make_preconditioner 11 8.9 0.000 0.000 3.212 3.236 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.189 3.231 pw_transfer 1331 11.6 0.055 0.065 3.106 3.182 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.017 3.097 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.021 3.062 fft_wrap_pw1pw2_140 451 13.1 0.309 0.335 2.556 2.652 acc_transpose_blocks 49320 15.4 0.211 0.216 2.529 2.593 potential_pw2rs 110 12.3 0.005 0.006 2.555 2.567 mp_alltoall_d11v 2046 13.8 2.086 2.563 2.086 2.563 jit_kernel_multiply 13 15.9 2.531 2.545 2.531 2.545 calculate_first_density_matrix 1 7.0 0.000 0.000 2.541 2.544 fft3d_ps 1111 14.6 0.799 0.889 2.309 2.363 grid_collocate_task_list 110 9.6 2.160 2.292 2.160 2.292 mp_waitany 14300 13.8 1.834 2.088 1.834 2.088 transfer_rs2pw 451 10.6 0.005 0.006 1.874 2.067 mp_sum_d 3891 11.9 1.497 1.970 1.497 1.970 make_images_data 4110 15.4 0.044 0.048 1.772 1.937 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.916 1.929 hybrid_alltoall_any 4261 16.3 0.084 0.482 1.542 1.813 cp_fm_cholesky_invert 11 10.9 1.755 1.758 1.755 1.758 transfer_pw2rs 451 13.1 0.006 0.007 1.709 1.717 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.642 1.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.898000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.000000, yerr=2.828427 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 592.195584E+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 3462318. 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 0.011 0.028 68.187 68.188 qs_mol_dyn_low 1 2.0 0.003 0.003 67.952 67.962 qs_forces 11 3.9 0.003 0.003 67.886 67.887 qs_energies 11 4.9 0.002 0.004 64.572 64.575 scf_env_do_scf 11 5.9 0.001 0.001 56.157 56.160 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.717 48.717 dbcsr_multiply_generic 2055 12.4 0.118 0.122 37.765 37.925 velocity_verlet 10 3.0 0.001 0.002 35.805 35.806 qs_scf_new_mos 99 7.5 0.001 0.001 32.975 33.107 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.974 33.106 multiply_cannon 2055 13.4 0.223 0.242 31.198 32.546 ot_scf_mini 99 9.5 0.003 0.003 31.305 31.445 multiply_cannon_loop 2055 14.4 1.160 1.190 29.933 30.949 ot_mini 99 10.5 0.001 0.001 18.305 18.444 multiply_cannon_multrec 24660 15.4 6.954 8.801 14.030 15.601 rebuild_ks_matrix 110 8.3 0.000 0.000 13.445 13.543 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 13.445 13.542 qs_ot_get_derivative 99 11.5 0.001 0.001 12.536 12.674 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.824 11.906 mp_waitall_1 176588 16.5 7.425 10.195 7.425 10.195 multiply_cannon_metrocomm3 24660 15.4 0.073 0.075 5.092 7.855 multiply_cannon_sync_h2d 24660 15.4 6.335 7.474 6.335 7.474 init_scf_loop 11 6.9 0.000 0.001 7.404 7.405 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.438 7.219 apply_single 110 13.6 0.000 0.001 6.438 7.219 dbcsr_mm_accdrv_process 52282 16.1 5.582 6.495 6.907 7.215 qs_ot_get_p 110 10.4 0.001 0.001 6.353 6.502 sum_up_and_integrate 110 10.3 0.002 0.004 6.312 6.325 integrate_v_rspace 110 11.3 0.002 0.002 6.285 6.299 init_scf_run 11 5.9 0.000 0.001 6.038 6.038 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.037 6.038 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.846 5.859 calculate_rho_elec 110 8.6 0.039 0.047 5.845 5.859 ot_diis_step 99 11.5 0.010 0.010 5.722 5.722 prepare_preconditioner 11 7.9 0.000 0.000 5.409 5.431 make_preconditioner 11 8.9 0.000 0.001 5.409 5.431 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.717 5.417 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.009 5.165 make_m2s 4110 13.4 0.056 0.059 4.194 4.664 make_images 4110 14.4 0.408 0.460 4.083 4.550 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.475 4.495 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.013 4.013 pw_transfer 1331 11.6 0.066 0.071 3.521 3.656 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.414 3.552 wfi_extrapolate 11 7.9 0.001 0.001 3.495 3.495 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.458 3.472 cp_fm_diag_elpa_base 48 14.0 3.412 3.429 3.455 3.469 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.267 3.333 density_rs2pw 110 9.6 0.004 0.004 3.083 3.330 grid_integrate_task_list 110 12.3 3.158 3.295 3.158 3.295 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.222 3.223 fft_wrap_pw1pw2_140 451 13.1 0.357 0.376 2.934 3.076 calculate_dm_sparse 110 9.5 0.001 0.001 2.972 3.002 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.889 2.913 make_images_data 4110 15.4 0.049 0.053 2.274 2.737 hybrid_alltoall_any 4261 16.3 0.106 0.450 1.990 2.725 fft3d_ps 1111 14.6 1.115 1.344 2.506 2.654 cp_fm_cholesky_invert 11 10.9 2.524 2.530 2.524 2.530 calculate_first_density_matrix 1 7.0 0.000 0.000 2.446 2.449 mp_sum_l 6594 12.7 1.737 2.424 1.737 2.424 grid_collocate_task_list 110 9.6 2.174 2.309 2.174 2.309 potential_pw2rs 110 12.3 0.008 0.009 2.196 2.205 jit_kernel_multiply 11 16.4 0.958 2.130 0.958 2.130 acc_transpose_blocks 24660 15.4 0.116 0.119 1.951 1.984 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.960 1.979 mp_alltoall_d11v 2046 13.8 1.723 1.942 1.723 1.942 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.865 1.865 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.777 1.789 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.779 1.710 mp_allgather_i34 2055 14.4 0.573 1.593 0.573 1.593 mp_irecv_dv 57340 16.2 0.654 1.592 0.654 1.592 transfer_rs2pw 451 10.6 0.006 0.007 1.399 1.586 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.551 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.391 1.493 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.188000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.272727, yerr=7.020631 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 666.009600E+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 0.008 0.027 59.541 59.542 qs_mol_dyn_low 1 2.0 0.003 0.003 59.289 59.300 qs_forces 11 3.9 0.003 0.003 59.215 59.216 qs_energies 11 4.9 0.001 0.002 55.996 55.999 scf_env_do_scf 11 5.9 0.000 0.001 48.211 48.211 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.676 39.676 velocity_verlet 10 3.0 0.001 0.001 32.560 32.562 dbcsr_multiply_generic 2055 12.4 0.109 0.113 28.673 28.954 qs_scf_new_mos 99 7.5 0.001 0.001 25.120 25.238 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.120 25.237 ot_scf_mini 99 9.5 0.002 0.003 23.872 23.999 multiply_cannon 2055 13.4 0.212 0.219 22.463 23.828 multiply_cannon_loop 2055 14.4 0.818 0.855 21.289 22.291 ot_mini 99 10.5 0.001 0.001 13.692 13.820 rebuild_ks_matrix 110 8.3 0.000 0.000 12.146 12.277 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.145 12.277 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.639 10.758 multiply_cannon_multrec 16440 15.4 3.550 4.537 9.734 10.615 mp_waitall_1 139946 16.5 7.017 9.644 7.017 9.644 qs_ot_get_derivative 99 11.5 0.001 0.001 9.205 9.336 init_scf_loop 11 6.9 0.000 0.000 8.502 8.502 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.478 7.080 prepare_preconditioner 11 7.9 0.000 0.000 6.760 6.776 make_preconditioner 11 8.9 0.000 0.000 6.760 6.776 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.050 6.427 sum_up_and_integrate 110 10.3 0.001 0.002 6.235 6.250 integrate_v_rspace 110 11.3 0.003 0.003 6.209 6.225 dbcsr_mm_accdrv_process 34862 16.1 5.324 5.705 6.031 6.220 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.689 5.698 calculate_rho_elec 110 8.6 0.059 0.059 5.688 5.697 qs_ot_get_p 110 10.4 0.001 0.001 5.338 5.508 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.997 5.479 apply_single 110 13.6 0.000 0.000 4.997 5.479 init_scf_run 11 5.9 0.000 0.001 5.399 5.400 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.399 5.399 make_m2s 4110 13.4 0.049 0.051 4.146 4.536 ot_diis_step 99 11.5 0.011 0.011 4.458 4.458 make_images 4110 14.4 0.400 0.523 4.030 4.417 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.148 3.790 multiply_cannon_sync_h2d 16440 15.4 3.195 3.750 3.195 3.750 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.739 3.742 pw_transfer 1331 11.6 0.065 0.073 3.595 3.606 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.488 3.502 grid_integrate_task_list 110 12.3 3.192 3.388 3.192 3.388 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.371 3.371 density_rs2pw 110 9.6 0.004 0.004 2.923 3.114 fft_wrap_pw1pw2_140 451 13.1 0.461 0.470 3.033 3.054 wfi_extrapolate 11 7.9 0.001 0.001 2.987 2.987 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.840 2.850 cp_fm_diag_elpa_base 48 14.0 2.775 2.804 2.839 2.848 make_images_data 4110 15.4 0.047 0.051 2.361 2.839 hybrid_alltoall_any 4261 16.3 0.108 0.385 2.112 2.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.758 2.760 cp_fm_cholesky_invert 11 10.9 2.594 2.600 2.594 2.600 calculate_dm_sparse 110 9.5 0.001 0.001 2.520 2.555 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.412 2.484 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.416 2.475 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.902 2.466 fft3d_ps 1111 14.6 1.119 1.130 2.404 2.419 grid_collocate_task_list 110 9.6 2.222 2.394 2.222 2.394 mp_irecv_dv 48980 15.7 0.827 2.329 0.827 2.329 calculate_first_density_matrix 1 7.0 0.000 0.000 2.323 2.325 mp_alltoall_d11v 2046 13.8 1.808 2.186 1.808 2.186 potential_pw2rs 110 12.3 0.011 0.011 2.092 2.099 mp_sum_l 6594 12.7 1.437 2.031 1.437 2.031 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.945 1.946 dbcsr_complete_redistribute 325 12.2 0.322 0.356 1.474 1.939 cp_fm_upper_to_full 70 14.2 1.410 1.790 1.410 1.790 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.699 1.714 acc_transpose_blocks 16440 15.4 0.079 0.083 1.570 1.633 mp_allgather_i34 2055 14.4 0.485 1.597 0.485 1.597 cp_fm_cholesky_decompose 22 10.9 1.565 1.590 1.565 1.590 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.016 1.469 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.456 1.468 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.465 transfer_rs2pw 451 10.6 0.005 0.006 1.230 1.430 mp_waitany 17072 13.8 1.116 1.337 1.116 1.337 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.273 1.281 rs_gather_matrices 110 12.3 0.137 0.150 0.873 1.233 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.542000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.545455, yerr=8.183838 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 735.457280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 65.284 65.285 qs_mol_dyn_low 1 2.0 0.003 0.003 65.065 65.074 qs_forces 11 3.9 0.003 0.003 65.001 65.002 qs_energies 11 4.9 0.001 0.002 61.612 61.615 scf_env_do_scf 11 5.9 0.001 0.001 53.447 53.450 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.835 41.835 velocity_verlet 10 3.0 0.001 0.001 37.206 37.208 dbcsr_multiply_generic 2055 12.4 0.117 0.121 30.612 30.782 qs_scf_new_mos 99 7.5 0.001 0.001 27.267 27.368 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.266 27.367 ot_scf_mini 99 9.5 0.002 0.003 25.588 25.686 multiply_cannon 2055 13.4 0.237 0.256 23.555 24.799 multiply_cannon_loop 2055 14.4 1.434 1.492 22.119 22.672 ot_mini 99 10.5 0.001 0.001 14.738 14.856 multiply_cannon_multrec 24660 15.4 4.104 6.750 13.018 14.213 rebuild_ks_matrix 110 8.3 0.000 0.000 11.953 12.052 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 11.952 12.052 init_scf_loop 11 6.9 0.000 0.000 11.574 11.575 qs_ot_get_derivative 99 11.5 0.001 0.001 10.553 10.647 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.556 10.642 prepare_preconditioner 11 7.9 0.000 0.000 9.844 9.859 make_preconditioner 11 8.9 0.000 0.000 9.844 9.859 dbcsr_mm_accdrv_process 52304 16.0 7.722 9.125 8.757 9.743 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.047 9.544 sum_up_and_integrate 110 10.3 0.001 0.002 6.177 6.191 integrate_v_rspace 110 11.3 0.003 0.003 6.151 6.164 mp_waitall_1 121746 16.5 4.181 6.076 4.181 6.076 make_m2s 4110 13.4 0.059 0.061 5.452 5.849 qs_ot_get_p 110 10.4 0.001 0.001 5.685 5.832 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.807 5.816 calculate_rho_elec 110 8.6 0.077 0.081 5.807 5.815 make_images 4110 14.4 0.578 0.698 5.311 5.704 init_scf_run 11 5.9 0.000 0.001 5.432 5.433 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.432 5.433 cp_fm_upper_to_full 70 14.2 3.408 4.956 3.408 4.956 ot_diis_step 99 11.5 0.011 0.011 4.148 4.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.060 4.145 apply_single 110 13.6 0.000 0.000 4.060 4.145 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.844 3.860 dbcsr_complete_redistribute 325 12.2 0.417 0.455 2.649 3.803 pw_transfer 1331 11.6 0.065 0.074 3.726 3.758 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.619 3.654 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.519 3.564 grid_integrate_task_list 110 12.3 3.282 3.469 3.282 3.469 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.319 3.372 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.285 3.285 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.127 3.273 fft_wrap_pw1pw2_140 451 13.1 0.531 0.545 3.129 3.168 hybrid_alltoall_any 4261 16.3 0.123 0.459 2.288 3.159 multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.333 3.113 make_images_data 4110 15.4 0.049 0.054 2.742 3.111 density_rs2pw 110 9.6 0.004 0.004 2.917 3.036 calculate_dm_sparse 110 9.5 0.001 0.001 2.976 3.016 wfi_extrapolate 11 7.9 0.001 0.001 2.987 2.987 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.788 2.922 mp_alltoall_i22 605 13.7 1.690 2.887 1.690 2.887 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.780 2.781 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.764 2.773 cp_fm_diag_elpa_base 48 14.0 2.617 2.673 2.761 2.770 cp_fm_cholesky_invert 11 10.9 2.590 2.598 2.590 2.598 acc_transpose_blocks 24660 15.4 0.112 0.114 2.423 2.552 multiply_cannon_sync_h2d 24660 15.4 2.376 2.498 2.376 2.498 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.429 2.461 fft3d_ps 1111 14.6 1.152 1.192 2.445 2.458 grid_collocate_task_list 110 9.6 2.265 2.377 2.265 2.377 calculate_first_density_matrix 1 7.0 0.000 0.000 2.351 2.354 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.240 2.241 potential_pw2rs 110 12.3 0.013 0.013 1.996 1.999 mp_alltoall_d11v 2046 13.8 1.744 1.917 1.744 1.917 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.791 1.825 mp_allgather_i34 2055 14.4 0.524 1.726 0.524 1.726 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.617 1.713 cp_fm_cholesky_decompose 22 10.9 1.617 1.661 1.617 1.661 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.647 multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.843 1.563 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.555 mp_sum_l 6594 12.7 0.913 1.550 0.913 1.550 acc_transpose_blocks_sync 73980 16.4 1.421 1.541 1.421 1.541 mp_irecv_dv 62702 16.1 0.740 1.480 0.740 1.480 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.285000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.818182, yerr=8.663593 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 863.412224E+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 54.828 54.829 qs_mol_dyn_low 1 2.0 0.003 0.003 54.555 54.564 qs_forces 11 3.9 0.003 0.003 54.491 54.492 qs_energies 11 4.9 0.001 0.001 50.848 50.854 scf_env_do_scf 11 5.9 0.000 0.001 42.625 42.625 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.967 34.968 velocity_verlet 10 3.0 0.001 0.001 31.075 31.078 dbcsr_multiply_generic 2055 12.4 0.105 0.108 23.073 23.276 qs_scf_new_mos 99 7.5 0.001 0.001 20.409 20.459 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.408 20.458 ot_scf_mini 99 9.5 0.002 0.002 19.160 19.176 multiply_cannon 2055 13.4 0.238 0.249 17.588 19.066 multiply_cannon_loop 2055 14.4 0.605 0.629 16.316 16.708 rebuild_ks_matrix 110 8.3 0.000 0.000 11.624 11.635 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.624 11.635 ot_mini 99 10.5 0.001 0.001 10.625 10.635 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.333 10.344 multiply_cannon_multrec 8220 15.4 3.160 4.339 7.591 8.469 init_scf_loop 11 6.9 0.000 0.000 7.611 7.612 mp_waitall_1 103326 16.6 5.724 7.197 5.724 7.197 qs_ot_get_derivative 99 11.5 0.001 0.001 6.948 6.964 sum_up_and_integrate 110 10.3 0.001 0.002 6.183 6.194 integrate_v_rspace 110 11.3 0.003 0.003 6.157 6.168 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.994 6.010 calculate_rho_elec 110 8.6 0.113 0.113 5.994 6.009 prepare_preconditioner 11 7.9 0.000 0.000 5.973 5.976 make_preconditioner 11 8.9 0.000 0.000 5.973 5.976 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.552 5.625 dbcsr_mm_accdrv_process 17442 15.9 3.037 4.143 4.292 5.230 init_scf_run 11 5.9 0.000 0.001 5.097 5.097 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.097 5.097 qs_ot_get_p 110 10.4 0.001 0.001 4.595 4.610 make_m2s 4110 13.4 0.037 0.039 4.168 4.453 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 2.973 4.326 make_images 4110 14.4 0.649 0.713 4.038 4.324 pw_transfer 1331 11.6 0.066 0.070 4.053 4.060 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.945 3.956 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.727 3.773 apply_single 110 13.6 0.000 0.000 3.726 3.773 ot_diis_step 99 11.5 0.012 0.012 3.655 3.655 grid_integrate_task_list 110 12.3 3.380 3.497 3.380 3.497 fft_wrap_pw1pw2_140 451 13.1 0.718 0.731 3.429 3.444 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.253 3.257 density_rs2pw 110 9.6 0.004 0.004 3.001 3.092 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.914 2.915 cp_fm_cholesky_invert 11 10.9 2.825 2.829 2.825 2.829 hybrid_alltoall_any 4261 16.3 0.198 0.839 2.284 2.797 wfi_extrapolate 11 7.9 0.001 0.001 2.748 2.748 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 2.662 2.663 make_images_data 4110 15.4 0.041 0.047 2.240 2.623 calculate_dm_sparse 110 9.5 0.001 0.001 2.495 2.533 grid_collocate_task_list 110 9.6 2.370 2.527 2.370 2.527 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.516 2.517 fft3d_ps 1111 14.6 1.290 1.299 2.489 2.503 multiply_cannon_sync_h2d 8220 15.4 2.381 2.448 2.381 2.448 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.367 2.374 cp_fm_diag_elpa_base 48 14.0 2.312 2.334 2.365 2.373 calculate_first_density_matrix 1 7.0 0.000 0.000 2.251 2.253 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.143 2.167 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.018 2.041 potential_pw2rs 110 12.3 0.015 0.016 1.993 1.994 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.789 1.992 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.888 1.901 mp_alltoall_d11v 2046 13.8 1.697 1.890 1.697 1.890 cp_fm_cholesky_decompose 22 10.9 1.667 1.682 1.667 1.682 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.619 1.622 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.491 1.602 mp_allgather_i34 2055 14.4 0.439 1.535 0.439 1.535 dbcsr_complete_redistribute 325 12.2 0.555 0.579 1.437 1.534 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.450 1.461 acc_transpose_blocks 8220 15.4 0.041 0.041 1.384 1.420 jit_kernel_multiply 8 15.7 0.935 1.355 0.935 1.355 qs_create_task_list 11 7.9 0.000 0.001 1.206 1.301 generate_qs_task_list 11 8.9 0.374 0.442 1.206 1.301 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.226 1.254 transfer_rs2pw 451 10.6 0.005 0.005 1.096 1.218 mp_waitany 9240 13.8 1.044 1.156 1.044 1.156 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.829000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.090909, yerr=12.702573 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 1.381372E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 87.278 87.279 qs_mol_dyn_low 1 2.0 0.003 0.003 86.993 87.002 qs_forces 11 3.9 0.003 0.003 86.927 86.927 qs_energies 11 4.9 0.002 0.002 82.740 82.742 scf_env_do_scf 11 5.9 0.000 0.001 72.824 72.825 velocity_verlet 10 3.0 0.001 0.002 55.770 55.777 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.586 44.587 dbcsr_multiply_generic 2055 12.4 0.121 0.125 29.360 29.585 init_scf_loop 11 6.9 0.000 0.000 28.169 28.171 qs_scf_new_mos 99 7.5 0.001 0.001 26.704 26.739 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.704 26.738 prepare_preconditioner 11 7.9 0.000 0.000 26.152 26.159 make_preconditioner 11 8.9 0.000 0.000 26.152 26.159 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.391 25.633 ot_scf_mini 99 9.5 0.002 0.002 24.911 24.936 multiply_cannon 2055 13.4 0.331 0.355 22.376 23.018 multiply_cannon_loop 2055 14.4 0.824 0.838 20.606 21.006 cp_fm_upper_to_full 70 14.2 12.768 18.246 12.768 18.246 ot_mini 99 10.5 0.001 0.001 14.168 14.196 rebuild_ks_matrix 110 8.3 0.000 0.001 13.958 13.996 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.957 13.995 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.623 12.658 dbcsr_complete_redistribute 325 12.2 1.011 1.035 7.294 10.487 multiply_cannon_multrec 8220 15.4 4.082 4.215 9.754 10.123 qs_ot_get_derivative 99 11.5 0.001 0.001 9.616 9.643 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.294 9.494 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.746 8.914 mp_alltoall_i22 605 13.7 5.370 8.585 5.370 8.585 mp_waitall_1 84994 16.7 7.397 8.298 7.397 8.298 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.472 7.514 calculate_rho_elec 110 8.6 0.222 0.223 7.472 7.514 sum_up_and_integrate 110 10.3 0.002 0.002 6.870 6.887 integrate_v_rspace 110 11.3 0.004 0.004 6.842 6.859 pw_transfer 1331 11.6 0.075 0.075 5.794 5.799 make_m2s 4110 13.4 0.042 0.043 5.298 5.785 dbcsr_mm_accdrv_process 11614 15.7 3.845 4.092 5.522 5.769 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.677 5.682 init_scf_run 11 5.9 0.000 0.001 5.648 5.648 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.648 5.648 make_images 4110 14.4 0.886 0.944 5.109 5.597 qs_ot_get_p 110 10.4 0.001 0.001 5.475 5.510 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.706 5.175 apply_single 110 13.6 0.000 0.000 4.706 5.175 cp_fm_cholesky_invert 11 10.9 5.152 5.156 5.152 5.156 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.834 5.098 fft_wrap_pw1pw2_140 451 13.1 1.366 1.371 5.000 5.005 ot_diis_step 99 11.5 0.015 0.015 4.536 4.536 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.939 3.946 density_rs2pw 110 9.6 0.004 0.004 3.929 3.943 grid_integrate_task_list 110 12.3 3.685 3.733 3.685 3.733 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.665 3.666 hybrid_alltoall_any 4261 16.3 0.264 0.563 2.764 3.493 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.973 3.428 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.424 3.425 fft3d_ps 1111 14.6 1.886 1.891 3.381 3.388 make_images_data 4110 15.4 0.046 0.049 2.745 3.350 wfi_extrapolate 11 7.9 0.001 0.001 3.318 3.318 calculate_dm_sparse 110 9.5 0.001 0.001 3.155 3.179 multiply_cannon_sync_h2d 8220 15.4 3.126 3.147 3.126 3.147 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.849 2.849 cp_fm_diag_elpa_base 48 14.0 2.316 2.507 2.847 2.847 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.839 2.841 grid_collocate_task_list 110 9.6 2.673 2.694 2.673 2.694 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.625 2.642 potential_pw2rs 110 12.3 0.021 0.022 2.406 2.408 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.352 2.362 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.180 2.242 calculate_first_density_matrix 1 7.0 0.000 0.000 2.213 2.214 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.095 2.167 mp_alltoall_d11v 2046 13.8 1.993 2.032 1.993 2.032 cp_fm_cholesky_decompose 22 10.9 1.953 1.973 1.953 1.973 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.931 1.935 qs_create_task_list 11 7.9 0.000 0.001 1.881 1.928 generate_qs_task_list 11 8.9 0.734 0.785 1.880 1.928 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.720 1.751 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.279000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1249.090909, yerr=49.157362 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 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 631.996416E+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 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57505. MP_Allreduce 11129 795. MP_Sync 87 MP_Alltoall 2226 3090018. 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 0.009 0.028 206.737 206.738 qs_mol_dyn_low 1 2.0 0.003 0.003 206.307 206.321 qs_forces 11 3.9 0.005 0.005 206.223 206.224 qs_energies 11 4.9 0.001 0.002 200.585 200.624 scf_env_do_scf 11 5.9 0.001 0.001 184.295 184.299 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.088 164.090 dbcsr_multiply_generic 2507 12.6 0.176 0.183 126.336 126.670 qs_scf_new_mos 117 7.6 0.001 0.001 124.961 125.209 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.960 125.208 velocity_verlet 10 3.0 0.001 0.002 123.317 123.318 ot_scf_mini 117 9.6 0.003 0.003 118.198 118.471 multiply_cannon 2507 13.6 0.236 0.245 101.921 103.260 multiply_cannon_loop 2507 14.6 2.409 2.459 99.798 100.982 ot_mini 117 10.6 0.001 0.001 66.763 66.990 multiply_cannon_multrec 60168 15.6 31.742 33.500 41.532 43.355 qs_ot_get_derivative 117 11.6 0.001 0.001 41.930 42.163 rebuild_ks_matrix 128 8.3 0.001 0.001 33.343 33.530 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.342 33.529 mp_waitall_1 267128 16.5 29.294 32.781 29.294 32.781 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.937 30.131 qs_ot_get_p 128 10.4 0.001 0.001 29.050 29.263 multiply_cannon_sync_h2d 60168 15.6 26.249 28.169 26.249 28.169 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.367 24.980 apply_single 128 13.6 0.001 0.001 24.366 24.980 ot_diis_step 117 11.6 0.007 0.008 24.547 24.548 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.460 22.521 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.259 20.448 init_scf_loop 11 6.9 0.000 0.000 20.134 20.136 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.593 19.593 multiply_cannon_metrocomm3 60168 15.6 0.117 0.123 16.501 18.250 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.578 16.611 cp_fm_diag_elpa_base 83 14.4 16.511 16.550 16.574 16.608 prepare_preconditioner 11 7.9 0.000 0.000 15.595 15.642 make_preconditioner 11 8.9 0.000 0.000 15.595 15.642 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.845 15.009 make_m2s 5014 13.6 0.105 0.114 13.762 14.147 make_images 5014 14.6 0.397 0.417 13.578 13.967 sum_up_and_integrate 128 10.3 0.002 0.005 13.843 13.856 integrate_v_rspace 128 11.3 0.003 0.004 13.784 13.802 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.024 13.205 calculate_rho_elec 128 8.7 0.045 0.064 13.023 13.204 init_scf_run 11 5.9 0.000 0.001 12.147 12.147 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.147 12.147 mp_sum_l 7950 12.9 9.393 10.485 9.393 10.485 dbcsr_mm_accdrv_process 124484 16.2 4.727 4.875 9.357 9.857 wfi_extrapolate 11 7.9 0.001 0.001 8.991 8.991 cp_fm_cholesky_invert 11 10.9 8.871 8.879 8.871 8.879 calculate_dm_sparse 128 9.5 0.001 0.001 8.581 8.664 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.258 8.385 multiply_cannon_metrocomm1 60168 15.6 0.091 0.096 6.418 8.355 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.159 8.312 pw_transfer 1547 11.6 0.074 0.086 7.514 7.689 make_images_data 5014 15.6 0.067 0.073 6.735 7.629 grid_integrate_task_list 128 12.3 7.076 7.504 7.076 7.504 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.312 7.489 density_rs2pw 128 9.7 0.006 0.007 6.637 7.357 hybrid_alltoall_any 5200 16.5 0.293 2.244 5.902 7.344 fft_wrap_pw1pw2_140 523 13.2 0.856 0.897 6.439 6.612 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.592 6.601 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.745 5.852 fft3d_ps 1291 14.7 2.195 2.859 5.320 5.658 mp_alltoall_d11v 2415 14.1 4.270 5.454 4.270 5.454 grid_collocate_task_list 128 9.7 4.837 5.308 4.837 5.308 cp_fm_cholesky_decompose 22 10.9 4.566 4.579 4.566 4.579 potential_pw2rs 128 12.3 0.009 0.010 4.366 4.383 mp_sum_d 4481 12.1 3.472 4.180 3.472 4.180 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.738000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=599.000000, yerr=6.862282 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 840.192000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58199. MP_Allreduce 11086 960. MP_Sync 86 MP_Alltoall 1955 4586287. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.027 185.964 185.965 qs_mol_dyn_low 1 2.0 0.003 0.003 185.588 185.602 qs_forces 11 3.9 0.004 0.004 185.507 185.508 qs_energies 11 4.9 0.001 0.002 178.780 178.791 scf_env_do_scf 11 5.9 0.001 0.001 162.666 162.676 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 130.352 130.354 velocity_verlet 10 3.0 0.001 0.001 116.727 116.729 dbcsr_multiply_generic 2485 12.5 0.185 0.191 96.372 97.615 qs_scf_new_mos 116 7.6 0.001 0.001 92.431 92.972 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.430 92.971 ot_scf_mini 116 9.6 0.004 0.004 87.673 88.353 multiply_cannon 2485 13.5 0.498 0.560 76.679 81.141 multiply_cannon_loop 2485 14.5 1.552 1.626 73.329 76.182 ot_mini 116 10.6 0.001 0.001 49.555 50.151 mp_waitall_1 212858 16.6 23.553 39.122 23.553 39.122 multiply_cannon_multrec 29820 15.5 20.868 25.917 31.426 36.680 rebuild_ks_matrix 127 8.3 0.001 0.001 31.868 32.522 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 31.868 32.521 init_scf_loop 11 6.9 0.000 0.000 32.228 32.229 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.629 29.222 multiply_cannon_metrocomm3 29820 15.5 0.098 0.104 15.478 28.927 qs_ot_get_derivative 116 11.6 0.001 0.002 27.862 28.522 prepare_preconditioner 11 7.9 0.000 0.000 27.934 28.026 make_preconditioner 11 8.9 0.000 0.000 27.934 28.026 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.629 27.200 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.872 22.978 apply_single 127 13.6 0.001 0.001 21.872 22.978 ot_diis_step 116 11.6 0.014 0.015 21.519 21.521 qs_ot_get_p 127 10.4 0.001 0.001 20.296 21.075 multiply_cannon_sync_h2d 29820 15.5 17.900 20.182 17.900 20.182 cp_fm_cholesky_invert 11 10.9 16.262 16.274 16.262 16.274 make_m2s 4970 13.5 0.086 0.092 13.853 15.546 qs_ot_p2m_diag 82 11.4 0.186 0.214 15.481 15.515 make_images 4970 14.5 1.160 1.362 13.639 15.331 cp_dbcsr_syevd 82 12.4 0.005 0.006 14.304 14.304 sum_up_and_integrate 127 10.3 0.002 0.004 13.735 13.764 integrate_v_rspace 127 11.3 0.003 0.003 13.675 13.705 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.109 13.145 calculate_rho_elec 127 8.7 0.086 0.103 13.108 13.144 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.967 11.457 init_scf_run 11 5.9 0.000 0.001 11.324 11.326 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.324 11.326 cp_fm_diag_elpa 82 13.4 0.000 0.000 11.221 11.253 cp_fm_diag_elpa_base 82 14.4 10.974 11.083 11.216 11.243 multiply_cannon_metrocomm4 27335 15.5 0.100 0.114 3.788 10.936 dbcsr_mm_accdrv_process 61726 16.2 5.487 6.172 10.016 10.592 mp_irecv_dv 68888 16.3 3.590 10.545 3.590 10.545 make_images_data 4970 15.5 0.067 0.078 8.143 10.310 hybrid_alltoall_any 5155 16.4 0.346 1.530 6.972 9.604 pw_transfer 1535 11.6 0.084 0.098 8.390 8.456 wfi_extrapolate 11 7.9 0.001 0.001 8.289 8.289 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.168 8.232 grid_integrate_task_list 127 12.3 7.106 7.429 7.106 7.429 density_rs2pw 127 9.7 0.006 0.006 6.882 7.381 fft_wrap_pw1pw2_140 519 13.2 0.926 0.954 7.261 7.328 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.249 7.101 cp_fm_cholesky_decompose 22 10.9 6.812 6.889 6.812 6.889 calculate_dm_sparse 127 9.5 0.001 0.001 6.409 6.549 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.052 6.061 mp_sum_l 7884 12.9 4.059 5.876 4.059 5.876 fft3d_ps 1281 14.7 2.800 2.979 5.745 5.797 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.294 5.360 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.182 5.336 grid_collocate_task_list 127 9.7 4.967 5.312 4.967 5.312 mp_allgather_i34 2485 14.5 1.878 4.910 1.878 4.910 mp_alltoall_d11v 2401 14.1 4.083 4.856 4.083 4.856 potential_pw2rs 127 12.3 0.015 0.017 4.307 4.318 mp_sum_d 4454 12.1 2.550 3.967 2.550 3.967 dbcsr_complete_redistribute 393 12.7 0.760 0.835 3.042 3.880 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=185.965000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.818182, yerr=2.917601 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 939.302912E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4005 58164. MP_Allreduce 11090 999. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 173.029 173.030 qs_mol_dyn_low 1 2.0 0.003 0.003 172.649 172.663 qs_forces 11 3.9 0.004 0.004 172.265 172.266 qs_energies 11 4.9 0.001 0.002 165.743 165.753 scf_env_do_scf 11 5.9 0.004 0.009 150.342 150.351 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.778 115.779 velocity_verlet 10 3.0 0.001 0.002 110.826 110.839 dbcsr_multiply_generic 2485 12.5 0.181 0.184 81.270 82.505 qs_scf_new_mos 116 7.6 0.001 0.001 79.156 79.495 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.155 79.494 ot_scf_mini 116 9.6 0.003 0.004 74.940 75.306 multiply_cannon 2485 13.5 0.507 0.529 61.762 66.763 multiply_cannon_loop 2485 14.5 1.123 1.188 58.603 61.697 ot_mini 116 10.6 0.001 0.001 42.197 42.577 init_scf_loop 11 6.9 0.000 0.000 34.463 34.467 mp_waitall_1 169034 16.6 24.065 33.728 24.065 33.728 prepare_preconditioner 11 7.9 0.000 0.000 30.483 30.525 make_preconditioner 11 8.9 0.000 0.000 30.483 30.525 rebuild_ks_matrix 127 8.3 0.001 0.001 29.862 30.357 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 29.861 30.356 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.132 29.600 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.881 27.332 multiply_cannon_multrec 19880 15.5 13.050 15.836 22.365 25.203 multiply_cannon_metrocomm3 19880 15.5 0.061 0.064 14.837 24.517 qs_ot_get_derivative 116 11.6 0.001 0.002 22.884 23.263 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.409 20.404 apply_single 127 13.6 0.001 0.001 19.409 20.404 ot_diis_step 116 11.6 0.018 0.029 19.206 19.206 qs_ot_get_p 127 10.4 0.001 0.001 18.222 18.650 make_m2s 4970 13.5 0.077 0.082 14.365 15.849 make_images 4970 14.5 1.141 1.234 14.132 15.613 multiply_cannon_sync_h2d 19880 15.5 13.541 15.205 13.541 15.205 cp_fm_cholesky_invert 11 10.9 14.077 14.086 14.077 14.086 qs_ot_p2m_diag 82 11.4 0.262 0.269 13.874 13.880 sum_up_and_integrate 127 10.3 0.002 0.003 13.760 13.786 integrate_v_rspace 127 11.3 0.003 0.003 13.701 13.725 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.417 13.455 calculate_rho_elec 127 8.7 0.128 0.142 13.417 13.454 cp_dbcsr_syevd 82 12.4 0.005 0.005 12.839 12.839 make_images_data 4970 15.5 0.064 0.074 8.593 10.515 init_scf_run 11 5.9 0.000 0.001 10.378 10.378 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.378 10.378 hybrid_alltoall_any 5155 16.4 0.443 2.007 7.556 10.067 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.721 9.739 cp_fm_diag_elpa_base 82 14.4 9.316 9.452 9.718 9.735 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.016 9.267 multiply_cannon_metrocomm4 17395 15.5 0.065 0.074 3.410 9.256 mp_irecv_dv 49801 16.2 3.283 8.995 3.283 8.995 dbcsr_mm_accdrv_process 41158 16.2 5.639 5.950 8.777 8.958 pw_transfer 1535 11.6 0.084 0.103 8.664 8.764 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.442 8.549 grid_integrate_task_list 127 12.3 7.275 7.711 7.275 7.711 fft_wrap_pw1pw2_140 519 13.2 1.052 1.087 7.519 7.631 wfi_extrapolate 11 7.9 0.001 0.001 7.406 7.406 cp_fm_upper_to_full 104 14.8 5.780 7.303 5.780 7.303 cp_fm_cholesky_decompose 22 10.9 7.208 7.238 7.208 7.238 density_rs2pw 127 9.7 0.005 0.006 6.795 7.195 dbcsr_complete_redistribute 393 12.7 1.162 1.199 4.522 6.276 calculate_dm_sparse 127 9.5 0.001 0.001 5.808 5.918 fft3d_ps 1281 14.7 2.800 3.045 5.777 5.884 grid_collocate_task_list 127 9.7 5.116 5.468 5.116 5.468 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.431 5.440 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.591 5.282 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.388 5.138 mp_sum_l 7884 12.9 3.320 4.945 3.320 4.945 mp_alltoall_d11v 2401 14.1 4.237 4.699 4.237 4.699 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.535 4.691 mp_allgather_i34 2485 14.5 1.655 4.579 1.655 4.579 potential_pw2rs 127 12.3 0.020 0.022 4.252 4.260 transfer_fm_to_dbcsr 11 9.9 0.019 0.025 2.332 4.055 mp_alltoall_i22 712 14.1 2.011 3.925 2.011 3.925 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.873 3.907 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.739 3.739 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.473 3.516 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.030000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=887.636364, yerr=6.718668 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.136693E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.031 186.813 186.815 qs_mol_dyn_low 1 2.0 0.003 0.003 186.465 186.479 qs_forces 11 3.9 0.004 0.004 186.339 186.348 qs_energies 11 4.9 0.002 0.002 179.246 179.256 scf_env_do_scf 11 5.9 0.001 0.001 162.526 162.542 velocity_verlet 10 3.0 0.001 0.001 124.241 124.245 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.269 116.270 dbcsr_multiply_generic 2507 12.6 0.191 0.196 80.494 81.281 qs_scf_new_mos 117 7.6 0.001 0.001 79.989 80.338 qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.988 80.337 ot_scf_mini 117 9.6 0.003 0.003 75.434 75.764 multiply_cannon 2507 13.6 0.555 0.590 55.776 58.682 multiply_cannon_loop 2507 14.6 1.869 1.924 52.189 53.958 init_scf_loop 11 6.9 0.000 0.000 46.137 46.137 ot_mini 117 10.6 0.001 0.001 42.841 43.154 prepare_preconditioner 11 7.9 0.000 0.000 42.026 42.051 make_preconditioner 11 8.9 0.000 0.000 42.026 42.051 make_full_inverse_cholesky 11 9.9 0.012 0.022 35.566 40.645 multiply_cannon_multrec 30084 15.6 13.590 19.148 26.511 31.736 rebuild_ks_matrix 128 8.3 0.001 0.001 29.340 29.653 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 29.339 29.653 mp_waitall_1 147882 16.7 17.101 27.025 17.101 27.025 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.484 26.772 qs_ot_get_derivative 117 11.6 0.001 0.002 23.260 23.585 make_m2s 5014 13.6 0.093 0.097 20.267 21.162 make_images 5014 14.6 1.954 2.303 19.957 20.853 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.940 19.493 apply_single 128 13.6 0.001 0.001 18.939 19.493 ot_diis_step 117 11.6 0.018 0.019 19.447 19.449 qs_ot_get_p 128 10.4 0.001 0.001 18.709 19.065 cp_fm_upper_to_full 105 14.8 11.664 17.139 11.664 17.139 cp_fm_cholesky_invert 11 10.9 15.774 15.783 15.774 15.783 multiply_cannon_metrocomm3 30084 15.6 0.048 0.051 6.284 14.842 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.542 14.592 sum_up_and_integrate 128 10.3 0.002 0.003 13.936 13.955 integrate_v_rspace 128 11.3 0.003 0.003 13.876 13.899 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.726 13.773 calculate_rho_elec 128 8.7 0.170 0.185 13.726 13.772 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.129 13.132 dbcsr_mm_accdrv_process 62264 16.2 8.404 9.232 12.491 13.037 dbcsr_complete_redistribute 395 12.7 1.492 1.628 9.191 12.989 make_images_data 5014 15.6 0.066 0.073 10.913 12.282 multiply_cannon_sync_h2d 30084 15.6 10.477 11.712 10.477 11.712 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.848 11.649 hybrid_alltoall_any 5200 16.5 0.528 2.203 9.639 11.157 init_scf_run 11 5.9 0.000 0.001 10.757 10.759 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.757 10.759 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.437 10.162 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.759 9.989 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.956 9.970 cp_fm_diag_elpa_base 83 14.4 8.985 9.312 9.951 9.963 mp_alltoall_i22 716 14.1 5.679 9.633 5.679 9.633 pw_transfer 1547 11.6 0.085 0.102 9.158 9.240 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.932 9.021 fft_wrap_pw1pw2_140 523 13.2 1.247 1.290 7.982 8.085 grid_integrate_task_list 128 12.3 7.514 7.886 7.514 7.886 wfi_extrapolate 11 7.9 0.001 0.001 7.757 7.757 multiply_cannon_metrocomm4 25070 15.6 0.080 0.091 2.823 7.690 cp_fm_cholesky_decompose 22 10.9 7.426 7.504 7.426 7.504 mp_irecv_dv 76098 16.2 2.671 7.407 2.671 7.407 density_rs2pw 128 9.7 0.005 0.006 6.766 7.226 calculate_dm_sparse 128 9.5 0.001 0.001 6.249 6.352 fft3d_ps 1291 14.7 3.000 3.078 5.982 6.053 grid_collocate_task_list 128 9.7 5.281 5.808 5.281 5.808 mp_alltoall_d11v 2415 14.1 4.950 5.598 4.950 5.598 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.480 5.533 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.475 4.588 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.389 4.475 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.456 4.457 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.207 4.265 potential_pw2rs 128 12.3 0.023 0.024 4.206 4.216 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.815000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1077.636364, yerr=16.255196 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 5.910120E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1976928 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.9 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.536524E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242784 MPI messages size (bytes): total size 1.341806E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.526748E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 115008 60297314304 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592466352 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9010 51. MP_Alltoall 9724 794507. MP_ISend 40420 2100460. MP_IRecv 40420 2099564. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57624. MP_Allreduce 11184 1163. MP_Sync 88 MP_Alltoall 1724 18848034. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.030 168.889 168.890 qs_mol_dyn_low 1 2.0 0.003 0.003 168.517 168.530 qs_forces 11 3.9 0.004 0.004 168.422 168.425 qs_energies 11 4.9 0.002 0.002 161.016 161.022 scf_env_do_scf 11 5.9 0.001 0.001 143.819 143.832 velocity_verlet 10 3.0 0.001 0.001 111.579 111.584 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 108.517 108.519 dbcsr_multiply_generic 2529 12.6 0.184 0.191 72.075 72.484 qs_scf_new_mos 118 7.6 0.001 0.001 71.208 71.297 qs_scf_loop_do_ot 118 8.6 0.001 0.001 71.208 71.296 ot_scf_mini 118 9.6 0.003 0.004 66.762 66.825 multiply_cannon 2529 13.6 0.568 0.590 53.537 56.836 multiply_cannon_loop 2529 14.6 0.820 0.864 50.604 51.376 ot_mini 118 10.6 0.001 0.001 37.464 37.538 init_scf_loop 11 6.9 0.000 0.000 35.154 35.156 prepare_preconditioner 11 7.9 0.000 0.000 31.309 31.337 make_preconditioner 11 8.9 0.000 0.000 31.309 31.337 mp_waitall_1 126876 16.7 24.595 30.908 24.595 30.908 make_full_inverse_cholesky 11 9.9 0.016 0.028 29.231 29.509 rebuild_ks_matrix 129 8.3 0.001 0.001 29.366 29.466 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.365 29.466 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.796 26.887 multiply_cannon_multrec 10116 15.6 10.479 14.651 18.128 21.607 qs_ot_get_derivative 118 11.6 0.002 0.002 20.363 20.426 multiply_cannon_metrocomm3 10116 15.6 0.024 0.026 12.691 19.976 cp_fm_cholesky_invert 11 10.9 17.821 17.828 17.821 17.828 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.070 17.219 apply_single 129 13.6 0.001 0.001 17.070 17.218 ot_diis_step 118 11.6 0.020 0.021 17.030 17.030 qs_ot_get_p 129 10.4 0.001 0.001 16.508 16.578 make_m2s 5058 13.6 0.065 0.071 14.671 15.501 make_images 5058 14.6 2.182 2.591 14.361 15.185 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.283 14.314 calculate_rho_elec 129 8.7 0.255 0.266 14.282 14.313 sum_up_and_integrate 129 10.3 0.002 0.002 14.213 14.263 integrate_v_rspace 129 11.3 0.004 0.004 14.152 14.205 qs_ot_p2m_diag 84 11.4 0.502 0.507 12.789 12.807 cp_dbcsr_syevd 84 12.4 0.005 0.006 11.618 11.619 multiply_cannon_sync_h2d 10116 15.6 10.990 11.371 10.990 11.371 init_scf_run 11 5.9 0.000 0.001 10.354 10.354 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.353 10.354 pw_transfer 1559 11.6 0.086 0.096 9.908 9.955 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.684 9.738 make_images_data 5058 15.6 0.056 0.068 8.442 9.718 hybrid_alltoall_any 5245 16.5 0.847 3.804 8.317 9.700 cp_fm_diag_elpa 84 13.4 0.000 0.000 8.748 8.760 cp_fm_diag_elpa_base 84 14.4 8.510 8.589 8.745 8.756 fft_wrap_pw1pw2_140 527 13.2 1.693 1.730 8.605 8.665 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.030 8.082 grid_integrate_task_list 129 12.3 7.847 8.063 7.847 8.063 dbcsr_mm_accdrv_process 20934 16.1 3.262 4.246 7.294 7.996 cp_fm_cholesky_decompose 22 10.9 7.830 7.944 7.830 7.944 wfi_extrapolate 11 7.9 0.001 0.001 7.399 7.399 density_rs2pw 129 9.7 0.005 0.005 6.937 7.235 multiply_cannon_metrocomm1 10116 15.6 0.030 0.030 4.260 6.957 calculate_dm_sparse 129 9.5 0.001 0.001 6.106 6.186 fft3d_ps 1301 14.7 3.163 3.270 6.104 6.153 grid_collocate_task_list 129 9.7 5.617 5.838 5.617 5.838 dbcsr_complete_redistribute 397 12.7 2.102 2.165 5.167 5.496 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 5.267 5.268 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.150 5.186 mp_alltoall_d11v 2429 14.1 4.509 4.975 4.509 4.975 mp_allgather_i34 2529 14.6 1.094 4.534 1.094 4.534 potential_pw2rs 129 12.3 0.027 0.028 4.323 4.326 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.060 4.119 multiply_cannon_metrocomm4 7587 15.6 0.026 0.028 1.736 4.084 mp_irecv_dv 29102 15.9 1.697 4.008 1.697 4.008 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.595 3.880 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.341 3.651 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.599 3.624 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.553 3.619 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.478 3.488 copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.411 3.488 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.890000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1447.454545, yerr=33.117871 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410020794368 0.0% 0.0% 100.0% flops 32 x 32 x 32 1947767668736 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957875093504 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544039424 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714619674624 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 11444697722880 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019193401344 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019193401344 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624869085184 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.820223E+12 0.0% 0.0% 100.0% flops max/rank 11.609361E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705860672 0.0% 0.0% 100.0% number of processed stacks 1951856 0.0% 0.0% 100.0% average stack size 0.0 0.0 3435.6 marketing flops 143.531365E+12 ------------------------------------------------------------------------------- # multiplications 2496 max memory usage/rank 3.087827E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99840 MPI messages size (bytes): total size 1.127791E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.295984E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35114713088 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108831376 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3945 59961. MP_Allreduce 10940 1507. MP_Sync 86 MP_Alltoall 1700 36954490. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 288.119 288.121 qs_mol_dyn_low 1 2.0 0.003 0.003 287.555 287.567 qs_forces 11 3.9 0.005 0.005 287.457 287.462 qs_energies 11 4.9 0.002 0.002 278.620 278.632 scf_env_do_scf 11 5.9 0.001 0.001 255.861 255.877 velocity_verlet 10 3.0 0.002 0.002 208.303 208.311 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.275 132.277 init_scf_loop 11 6.9 0.000 0.000 123.316 123.321 prepare_preconditioner 11 7.9 0.000 0.000 118.460 118.480 make_preconditioner 11 8.9 0.000 0.000 118.460 118.480 make_full_inverse_cholesky 11 9.9 0.037 0.039 95.009 115.608 qs_scf_new_mos 116 7.6 0.001 0.001 88.013 88.061 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.012 88.061 ot_scf_mini 116 9.6 0.004 0.004 83.185 83.191 dbcsr_multiply_generic 2496 12.6 0.213 0.223 81.355 81.809 cp_fm_upper_to_full 104 14.8 53.077 75.418 53.077 75.418 multiply_cannon 2496 13.6 0.681 0.729 58.696 60.250 multiply_cannon_loop 2496 14.6 1.047 1.065 54.684 55.921 ot_mini 116 10.6 0.001 0.001 43.440 43.446 dbcsr_complete_redistribute 393 12.7 3.984 4.053 29.315 42.158 copy_fm_to_dbcsr 208 11.6 0.001 0.002 25.866 38.772 transfer_fm_to_dbcsr 11 9.9 0.031 0.032 23.408 36.257 rebuild_ks_matrix 127 8.3 0.001 0.001 34.330 34.333 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 34.329 34.332 mp_alltoall_i22 712 14.1 21.174 34.002 21.174 34.002 cp_fm_cholesky_invert 11 10.9 32.959 32.965 32.959 32.965 mp_waitall_1 103208 16.8 27.408 31.919 27.408 31.919 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.848 31.863 qs_ot_get_p 127 10.4 0.001 0.001 24.748 24.781 qs_ot_get_derivative 116 11.6 0.002 0.002 24.298 24.308 qs_ot_p2m_diag 82 11.4 0.868 0.874 20.764 20.791 multiply_cannon_metrocomm3 9984 15.6 0.025 0.025 18.508 19.732 make_m2s 4992 13.6 0.073 0.076 18.217 19.709 make_images 4992 14.6 3.041 3.229 17.740 19.231 ot_diis_step 116 11.6 0.022 0.022 19.119 19.120 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.006 19.008 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.484 18.565 apply_single 127 13.6 0.001 0.001 18.484 18.565 multiply_cannon_multrec 9984 15.6 10.265 12.095 18.265 18.353 qs_rho_update_rho_low 127 7.7 0.001 0.001 17.112 17.125 calculate_rho_elec 127 8.7 0.474 0.475 17.111 17.124 sum_up_and_integrate 127 10.3 0.002 0.002 16.239 16.333 integrate_v_rspace 127 11.3 0.004 0.004 16.178 16.271 cp_fm_diag_elpa 82 13.4 0.000 0.000 15.905 15.905 cp_fm_diag_elpa_base 82 14.4 11.535 13.016 15.900 15.900 multiply_cannon_sync_h2d 9984 15.6 14.183 14.217 14.183 14.217 pw_transfer 1535 11.6 0.094 0.095 12.966 12.979 hybrid_alltoall_any 5177 16.4 1.301 3.039 10.526 12.842 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 12.729 12.735 init_scf_run 11 5.9 0.000 0.001 12.460 12.462 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.460 12.461 make_images_data 4992 15.6 0.064 0.070 10.230 12.391 fft_wrap_pw1pw2_140 519 13.2 3.203 3.254 11.345 11.362 dbcsr_mm_accdrv_process 20634 16.0 4.222 5.979 7.751 9.647 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.524 9.530 wfi_extrapolate 11 7.9 0.001 0.001 9.004 9.004 cp_fm_cholesky_decompose 22 10.9 8.793 8.819 8.793 8.819 grid_integrate_task_list 127 12.3 8.500 8.703 8.500 8.703 density_rs2pw 127 9.7 0.005 0.005 8.198 8.247 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 8.124 8.126 fft3d_ps 1281 14.7 3.934 3.955 7.221 7.281 mp_alltoall_d11v 2401 14.1 6.834 6.978 6.834 6.978 calculate_dm_sparse 127 9.5 0.001 0.001 6.887 6.942 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.496 6.544 grid_collocate_task_list 127 9.7 6.367 6.447 6.367 6.447 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.066 6.152 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.121000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2728.818182, yerr=176.940061 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 1.260851E+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 0.011 0.034 88.828 88.829 qs_energies 1 2.0 0.000 0.000 88.381 88.388 ls_scf 1 3.0 0.000 0.000 87.491 87.499 dbcsr_multiply_generic 111 6.7 0.014 0.015 76.517 76.713 multiply_cannon 111 7.7 0.017 0.020 59.774 60.704 multiply_cannon_loop 111 8.7 0.231 0.245 56.359 57.498 ls_scf_main 1 4.0 0.000 0.000 52.379 52.380 density_matrix_trs4 2 5.0 0.002 0.003 46.843 46.926 ls_scf_init_scf 1 4.0 0.000 0.000 32.066 32.067 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.944 30.994 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.845 28.871 mp_waitall_1 11031 10.9 22.702 26.564 22.702 26.564 multiply_cannon_multrec 2664 9.7 8.152 8.982 15.665 17.565 multiply_cannon_sync_h2d 2664 9.7 13.587 14.979 13.587 14.979 make_m2s 222 7.7 0.008 0.011 13.142 13.581 make_images 222 8.7 0.098 0.108 13.120 13.560 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.540 12.559 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.736 10.787 make_images_data 222 9.7 0.004 0.005 7.762 8.383 dbcsr_mm_accdrv_process 4760 10.4 0.587 0.699 7.129 8.197 hybrid_alltoall_any 227 10.6 0.215 1.830 6.628 7.925 dbcsr_mm_accdrv_process_sort 4760 11.4 6.343 7.326 6.343 7.326 calculate_norms 4752 9.8 5.541 6.215 5.541 6.215 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.028 5.186 compute_matrix_preconditioner 1 6.0 0.000 0.001 4.856 4.860 mp_sum_l 887 5.1 3.062 4.430 3.062 4.430 acc_transpose_blocks 2664 9.7 0.018 0.020 3.902 4.247 acc_transpose_blocks_kernels 2664 10.7 0.035 0.039 3.761 4.102 jit_kernel_transpose 1 13.0 3.726 4.067 3.726 4.067 make_images_sizes 222 9.7 0.000 0.000 0.735 3.541 mp_alltoall_i44 222 10.7 0.735 3.541 0.735 3.541 arnoldi_extremal 4 6.8 0.000 0.000 3.241 3.270 arnoldi_normal_ev 4 7.8 0.001 0.003 3.241 3.270 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.269 3.213 build_subspace 16 8.4 0.009 0.013 3.146 3.147 ls_scf_post 1 4.0 0.000 0.000 3.046 3.054 ls_scf_store_result 1 5.0 0.000 0.000 2.874 2.909 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.048 2.907 mp_irecv_dv 6231 10.9 2.032 2.899 2.032 2.899 dbcsr_special_finalize 555 9.7 0.005 0.006 2.293 2.785 dbcsr_merge_single_wm 555 10.7 0.461 0.577 2.286 2.777 make_images_pack 222 9.7 2.205 2.626 2.207 2.628 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.334 2.571 dbcsr_sort_data 658 11.4 2.084 2.507 2.084 2.507 dbcsr_matrix_vector_mult_local 304 10.0 2.073 2.465 2.075 2.467 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.313 2.402 buffer_matrices_ensure_size 222 8.7 1.770 2.114 1.770 2.114 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=88.829000, 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/644f5a76d68b492ea6ab77ab84438411b373c60e_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 2.149179E+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 0.023 0.040 89.416 89.418 qs_energies 1 2.0 0.000 0.001 88.954 88.960 ls_scf 1 3.0 0.000 0.002 87.619 87.624 dbcsr_multiply_generic 111 6.7 0.015 0.015 73.773 74.092 multiply_cannon 111 7.7 0.027 0.039 52.635 56.646 ls_scf_main 1 4.0 0.000 0.013 54.184 54.189 multiply_cannon_loop 111 8.7 0.136 0.149 49.933 53.050 density_matrix_trs4 2 5.0 0.002 0.003 48.460 48.669 ls_scf_init_scf 1 4.0 0.000 0.002 29.683 29.685 mp_waitall_1 9105 10.9 20.575 29.515 20.575 29.515 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.507 28.586 multiply_cannon_multrec 1332 9.7 13.255 17.330 22.676 27.875 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.128 26.138 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.470 20.485 make_m2s 222 7.7 0.006 0.008 14.855 15.422 make_images 222 8.7 1.369 1.694 14.825 15.392 dbcsr_mm_accdrv_process 4041 10.4 0.340 0.533 9.020 10.554 dbcsr_mm_accdrv_process_sort 4041 11.4 8.523 10.017 8.523 10.017 make_images_data 222 9.7 0.004 0.005 8.594 9.483 hybrid_alltoall_any 227 10.6 0.541 2.584 7.966 9.179 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.218 7.895 mp_sum_l 887 5.1 4.809 7.841 4.809 7.841 mp_irecv_dv 3311 11.0 3.197 7.838 3.197 7.838 calculate_norms 2376 9.8 6.064 6.773 6.064 6.773 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.646 6.173 multiply_cannon_sync_h2d 1332 9.7 4.853 6.109 4.853 6.109 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.977 5.251 arnoldi_extremal 4 6.8 0.000 0.000 4.583 4.597 arnoldi_normal_ev 4 7.8 0.001 0.005 4.583 4.597 build_subspace 16 8.4 0.014 0.021 4.337 4.340 ls_scf_post 1 4.0 0.000 0.001 3.751 3.757 ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.578 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.119 3.353 dbcsr_matrix_vector_mult_local 304 10.0 2.740 3.223 2.742 3.225 mp_allgather_i34 111 8.7 0.688 2.843 0.688 2.843 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.159 2.795 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.632 2.754 dbcsr_data_new 4174 10.1 2.119 2.417 2.119 2.417 make_images_pack 222 9.7 1.821 2.134 1.823 2.136 dbcsr_sort_data 436 11.2 1.817 2.036 1.817 2.036 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.850 1.852 rebuild_ks_matrix 3 7.3 0.000 0.000 1.837 1.839 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.004 1.837 1.839 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.418000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1762.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 2.932204E+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 0.022 0.042 92.820 92.821 qs_energies 1 2.0 0.000 0.000 92.218 92.224 ls_scf 1 3.0 0.000 0.000 90.797 90.802 dbcsr_multiply_generic 111 6.7 0.016 0.019 75.560 75.901 ls_scf_main 1 4.0 0.000 0.000 56.798 56.802 multiply_cannon 111 7.7 0.032 0.090 52.362 56.619 multiply_cannon_loop 111 8.7 0.117 0.131 49.602 53.593 density_matrix_trs4 2 5.0 0.002 0.003 50.901 51.077 mp_waitall_1 7281 11.0 23.739 33.399 23.739 33.399 ls_scf_init_scf 1 4.0 0.000 0.000 30.360 30.362 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.145 29.251 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.758 26.770 multiply_cannon_multrec 888 9.7 12.615 15.402 21.315 24.698 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.054 22.905 make_m2s 222 7.7 0.006 0.007 16.346 17.072 make_images 222 8.7 1.585 1.847 16.308 17.032 make_images_data 222 9.7 0.004 0.005 9.523 10.561 hybrid_alltoall_any 227 10.6 0.641 2.959 9.058 10.165 dbcsr_mm_accdrv_process 3754 10.4 0.308 0.525 8.225 9.518 dbcsr_mm_accdrv_process_sort 3754 11.4 7.773 8.994 7.773 8.994 mp_sum_l 887 5.1 5.144 8.836 5.144 8.836 multiply_cannon_sync_h2d 888 9.7 6.090 7.904 6.090 7.904 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.498 7.225 mp_irecv_dv 2335 11.1 2.481 7.170 2.481 7.170 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.971 7.127 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.808 6.888 arnoldi_extremal 4 6.8 0.000 0.000 5.049 5.065 arnoldi_normal_ev 4 7.8 0.001 0.005 5.049 5.065 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.782 5.037 calculate_norms 1584 9.8 4.355 4.865 4.355 4.865 build_subspace 16 8.4 0.014 0.020 4.751 4.757 mp_allgather_i34 111 8.7 0.865 3.795 0.865 3.795 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.417 3.755 ls_scf_post 1 4.0 0.000 0.000 3.639 3.647 dbcsr_matrix_vector_mult_local 304 10.0 3.021 3.602 3.024 3.604 ls_scf_store_result 1 5.0 0.000 0.000 3.383 3.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.859 2.964 dbcsr_data_new 4116 9.9 2.115 2.478 2.115 2.478 make_images_sizes 222 9.7 0.000 0.000 0.990 2.284 mp_alltoall_i44 222 10.7 0.990 2.283 0.990 2.283 dbcsr_sort_data 325 11.1 1.876 2.183 1.876 2.183 make_images_pack 222 9.7 1.622 1.889 1.625 1.892 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.884 1.886 dbcsr_finalize 304 7.8 0.026 0.032 1.612 1.875 rebuild_ks_matrix 3 7.3 0.000 0.000 1.866 1.868 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.866 1.868 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.821000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 3.361698E+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 0.044 97.477 97.478 qs_energies 1 2.0 0.000 0.000 96.848 96.854 ls_scf 1 3.0 0.000 0.000 95.180 95.186 dbcsr_multiply_generic 111 6.7 0.016 0.018 78.919 79.217 ls_scf_main 1 4.0 0.000 0.000 59.220 59.221 multiply_cannon 111 7.7 0.040 0.070 51.891 56.235 density_matrix_trs4 2 5.0 0.002 0.003 53.079 53.246 multiply_cannon_loop 111 8.7 0.153 0.170 46.880 50.565 ls_scf_init_scf 1 4.0 0.000 0.000 32.719 32.721 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.499 31.575 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.991 29.002 mp_waitall_1 6369 11.0 22.773 28.859 22.773 28.859 multiply_cannon_multrec 1332 9.7 14.210 17.351 22.261 25.351 make_m2s 222 7.7 0.006 0.007 21.173 22.540 make_images 222 8.7 3.138 3.603 21.123 22.493 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.205 17.466 make_images_data 222 9.7 0.004 0.004 11.783 13.350 hybrid_alltoall_any 227 10.6 0.799 3.760 11.170 13.024 dbcsr_mm_accdrv_process 3641 10.4 0.294 0.486 7.685 9.196 dbcsr_mm_accdrv_process_sort 3641 11.4 7.229 8.712 7.229 8.712 mp_sum_l 887 5.1 4.264 8.456 4.264 8.456 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.347 6.716 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.085 5.974 multiply_cannon_sync_h2d 1332 9.7 5.430 5.954 5.430 5.954 mp_irecv_dv 3229 10.9 2.060 5.927 2.060 5.927 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.618 5.771 arnoldi_extremal 4 6.8 0.000 0.000 5.234 5.246 arnoldi_normal_ev 4 7.8 0.008 0.011 5.234 5.246 build_subspace 16 8.4 0.014 0.021 4.896 4.905 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.590 4.780 calculate_norms 2376 9.8 4.180 4.529 4.180 4.529 mp_allgather_i34 111 8.7 2.106 4.386 2.106 4.386 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.596 3.891 dbcsr_matrix_vector_mult_local 304 10.0 3.193 3.687 3.196 3.689 dbcsr_sort_data 658 11.4 3.140 3.470 3.140 3.470 dbcsr_special_finalize 555 9.7 0.006 0.007 2.896 3.258 dbcsr_merge_single_wm 555 10.7 0.545 0.672 2.888 3.250 ls_scf_post 1 4.0 0.000 0.000 3.241 3.247 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.027 3.093 ls_scf_store_result 1 5.0 0.000 0.000 2.971 3.046 dbcsr_data_release 10477 10.7 1.585 2.394 1.585 2.394 dbcsr_finalize 304 7.8 0.049 0.061 1.803 1.996 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.478000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2753.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 4.761076E+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 0.034 0.051 91.852 91.853 qs_energies 1 2.0 0.000 0.000 91.060 91.066 ls_scf 1 3.0 0.000 0.000 89.073 89.078 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.709 70.891 ls_scf_main 1 4.0 0.000 0.000 56.519 56.520 multiply_cannon 111 7.7 0.085 0.143 52.880 56.247 multiply_cannon_loop 111 8.7 0.090 0.110 50.308 51.560 density_matrix_trs4 2 5.0 0.002 0.003 49.634 49.675 ls_scf_init_scf 1 4.0 0.000 0.000 29.167 29.168 mp_waitall_1 5436 11.0 24.566 28.405 24.566 28.405 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.904 27.946 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.821 25.830 multiply_cannon_multrec 444 9.7 13.609 16.634 20.805 22.270 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.980 15.668 make_m2s 222 7.7 0.005 0.005 13.389 14.335 make_images 222 8.7 2.038 2.474 13.322 14.266 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.245 12.712 hybrid_alltoall_any 227 10.6 0.801 3.808 8.063 9.588 make_images_data 222 9.7 0.003 0.004 8.157 9.570 dbcsr_mm_accdrv_process 3003 10.4 0.353 0.401 6.885 8.029 multiply_cannon_sync_h2d 444 9.7 6.755 7.661 6.755 7.661 dbcsr_mm_accdrv_process_sort 3003 11.4 6.521 7.632 6.521 7.632 arnoldi_extremal 4 6.8 0.000 0.000 5.797 5.809 arnoldi_normal_ev 4 7.8 0.001 0.005 5.797 5.809 build_subspace 16 8.4 0.015 0.020 5.385 5.396 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.325 4.513 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.145 4.363 dbcsr_matrix_vector_mult_local 304 10.0 3.700 4.175 3.702 4.177 mp_sum_l 887 5.1 2.432 4.113 2.432 4.113 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.554 4.002 mp_irecv_dv 1241 11.2 1.542 3.973 1.542 3.973 calculate_norms 792 9.8 3.632 3.738 3.632 3.738 mp_allgather_i34 111 8.7 1.146 3.699 1.146 3.699 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.513 3.563 ls_scf_post 1 4.0 0.000 0.000 3.387 3.392 ls_scf_store_result 1 5.0 0.000 0.000 3.173 3.215 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.699 3.118 make_images_sizes 222 9.7 0.000 0.000 0.844 3.099 mp_alltoall_i44 222 10.7 0.843 3.099 0.843 3.099 dbcsr_finalize 304 7.8 0.062 0.076 2.197 2.292 dbcsr_data_new 4608 9.7 1.798 2.277 1.798 2.277 dbcsr_merge_all 275 8.9 0.478 0.522 2.055 2.134 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.033 2.034 rebuild_ks_matrix 3 7.3 0.000 0.000 2.001 2.002 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.001 2.002 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.971 1.971 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.853000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 8.880923E+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 0.070 0.088 106.695 106.696 qs_energies 1 2.0 0.000 0.000 105.385 105.395 ls_scf 1 3.0 0.000 0.000 102.392 102.402 dbcsr_multiply_generic 111 6.7 0.024 0.027 75.967 76.129 ls_scf_main 1 4.0 0.000 0.000 63.771 63.772 density_matrix_trs4 2 5.0 0.002 0.003 54.702 54.758 multiply_cannon 111 7.7 0.185 0.311 49.847 52.210 multiply_cannon_loop 111 8.7 0.098 0.099 46.758 47.309 ls_scf_init_scf 1 4.0 0.000 0.000 34.848 34.848 ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.278 33.304 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.579 30.585 mp_waitall_1 4527 11.1 21.951 25.601 21.951 25.601 make_m2s 222 7.7 0.005 0.005 22.535 23.715 make_images 222 8.7 3.573 3.862 22.427 23.608 multiply_cannon_multrec 444 9.7 17.784 18.459 22.498 22.956 hybrid_alltoall_any 227 10.6 1.654 3.633 12.754 15.585 make_images_data 222 9.7 0.004 0.004 12.948 15.175 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.381 11.765 multiply_cannon_sync_h2d 444 9.7 8.778 8.845 8.778 8.845 arnoldi_extremal 4 6.8 0.000 0.000 7.401 7.410 arnoldi_normal_ev 4 7.8 0.003 0.009 7.401 7.410 build_subspace 16 8.4 0.026 0.036 6.854 6.866 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.485 5.640 dbcsr_matrix_vector_mult_local 304 10.0 5.057 5.370 5.060 5.373 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.187 5.276 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.868 5.113 dbcsr_mm_accdrv_process 1814 10.4 0.290 0.358 4.535 4.670 dbcsr_mm_accdrv_process_sort 1814 11.4 4.198 4.338 4.198 4.338 mp_allgather_i34 111 8.7 1.205 3.855 1.205 3.855 ls_scf_post 1 4.0 0.000 0.000 3.773 3.783 make_images_sizes 222 9.7 0.000 0.000 1.463 3.564 mp_alltoall_i44 222 10.7 1.462 3.564 1.462 3.564 ls_scf_store_result 1 5.0 0.000 0.000 3.494 3.529 calculate_norms 792 9.8 3.243 3.323 3.243 3.323 dbcsr_finalize 304 7.8 0.082 0.089 3.070 3.156 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 2.963 2.963 dbcsr_merge_all 275 8.9 0.883 0.919 2.855 2.936 dbcsr_complete_redistribute 5 7.6 1.447 1.492 2.745 2.857 matrix_ls_to_qs 2 6.0 0.000 0.000 2.391 2.522 dbcsr_sort_data 325 11.1 2.440 2.495 2.440 2.495 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.466 2.468 rebuild_ks_matrix 3 7.3 0.000 0.000 2.400 2.402 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.400 2.402 dbcsr_new_transposed 4 7.5 0.241 0.250 2.282 2.290 dbcsr_frobenius_norm 74 6.6 2.057 2.141 2.204 2.241 dbcsr_data_new 6591 9.6 1.818 2.224 1.818 2.224 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.201 dbcsr_add_anytype 103 7.2 0.859 0.891 2.123 2.200 dbcsr_data_release 12724 10.6 1.967 2.186 1.967 2.186 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.696000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6962.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/644f5a76d68b492ea6ab77ab84438411b373c60e_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 589.729792E+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 4806963. 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 0.015 0.035 222.749 222.750 qs_mol_dyn_low 1 2.0 0.003 0.004 221.785 221.894 qs_forces 5 3.8 0.004 0.006 221.719 221.721 qs_energies 5 4.8 0.003 0.005 218.820 218.841 scf_env_do_scf 5 5.8 0.000 0.001 204.315 204.318 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 178.161 178.163 qs_scf_new_mos 105 7.6 0.000 0.001 139.380 139.527 qs_scf_loop_do_ot 105 8.6 0.001 0.001 139.379 139.526 dbcsr_multiply_generic 1445 12.2 0.127 0.136 132.959 133.399 ot_scf_mini 105 9.6 0.003 0.003 129.559 129.676 multiply_cannon 1445 13.2 0.273 0.289 114.416 116.520 multiply_cannon_loop 1445 14.2 2.840 2.995 112.821 114.308 velocity_verlet 4 3.0 0.001 0.001 105.147 105.148 ot_mini 105 10.6 0.001 0.001 59.614 59.725 multiply_cannon_multrec 69360 15.2 29.643 34.914 39.548 44.515 mp_waitall_1 488190 16.1 34.538 42.073 34.538 42.073 qs_ot_get_p 112 10.4 0.001 0.001 39.988 40.226 qs_ot_get_derivative 55 11.6 0.001 0.001 37.834 37.997 multiply_cannon_metrocomm3 69360 15.2 0.197 0.208 25.683 33.523 multiply_cannon_sync_h2d 69360 15.2 29.126 33.185 29.126 33.185 qs_ot_p2m_diag 40 11.0 0.020 0.030 28.972 29.044 rebuild_ks_matrix 110 8.4 0.000 0.000 28.294 28.455 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.014 28.294 28.454 qs_ks_update_qs_env 112 7.6 0.001 0.001 25.981 26.132 init_scf_loop 7 6.6 0.000 0.000 26.124 26.126 cp_dbcsr_syevd 40 12.0 0.002 0.002 25.723 25.724 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 22.952 23.240 apply_single 62 13.6 0.000 0.000 22.952 23.240 prepare_preconditioner 7 7.6 0.000 0.000 21.389 21.420 make_preconditioner 7 8.6 0.000 0.000 21.389 21.420 ot_new_cg_direction 55 11.6 0.001 0.001 21.041 21.041 cp_fm_syevd 40 13.0 0.000 0.000 20.654 20.783 qs_rho_update_rho_low 110 7.6 0.001 0.001 16.036 16.398 calculate_rho_elec 110 8.6 0.030 0.032 16.035 16.398 cp_fm_redistribute_end 40 14.0 8.010 15.983 8.014 15.984 cp_fm_syevd_base 40 14.0 7.963 15.938 7.963 15.938 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.806 15.020 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.388 14.456 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.603 13.713 mp_sum_l 4764 12.2 12.023 12.876 12.023 12.876 init_scf_run 5 5.8 0.000 0.000 11.973 11.974 scf_env_initial_rho_setup 5 6.8 0.002 0.003 11.973 11.974 calculate_dm_sparse 110 9.5 0.000 0.001 11.379 11.581 pw_transfer 1645 12.4 0.079 0.100 11.201 11.373 fft_wrap_pw1pw2 1425 13.5 0.012 0.014 11.062 11.240 density_rs2pw 110 9.6 0.005 0.006 10.346 10.775 dbcsr_mm_accdrv_process 154766 15.8 6.226 6.390 9.773 10.566 qs_vxc_create 110 10.4 0.002 0.004 10.203 10.239 cp_fm_cholesky_invert 7 10.6 10.188 10.196 10.188 10.196 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.066 10.136 fft_wrap_pw1pw2_240 915 15.0 0.839 0.920 9.738 9.928 check_diag 80 13.5 8.687 8.967 9.390 9.534 multiply_cannon_metrocomm1 69360 15.2 0.095 0.099 4.714 8.903 acc_transpose_blocks 69360 15.2 0.360 0.379 7.792 8.388 sum_up_and_integrate 60 10.3 0.001 0.003 8.146 8.155 integrate_v_rspace 60 11.3 0.001 0.002 8.128 8.138 fft3d_pb 915 16.0 2.411 2.608 7.902 8.061 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 7.682 7.699 transfer_rs2pw 445 10.6 0.007 0.008 7.193 7.664 xc_rho_set_and_dset_create 110 12.4 0.076 0.096 7.165 7.409 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.328 7.379 calculate_first_density_matrix 1 7.0 0.000 0.000 7.170 7.183 xc_vxc_pw_create 60 11.3 0.039 0.049 6.797 6.833 make_full_single_inverse 7 9.6 0.001 0.001 6.736 6.767 make_m2s 2890 13.2 0.078 0.087 6.013 6.584 make_images 2890 14.2 0.236 0.258 5.905 6.478 xc_pw_derive 510 13.4 0.005 0.007 5.984 6.044 acc_transpose_blocks_kernels 69360 16.2 0.852 0.891 5.033 5.545 mp_alltoall_z22v 2340 17.7 4.878 5.150 4.878 5.150 mp_waitany 7680 13.5 4.368 4.995 4.368 4.995 jit_kernel_transpose 5 15.0 4.181 4.671 4.181 4.671 multiply_cannon_metrocomm4 67915 15.2 0.187 0.203 2.020 4.651 wfi_extrapolate 5 7.8 0.000 0.001 4.517 4.517 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=222.750000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 644f5a76d68b492ea6ab77ab84438411b373c60e Summary: empty Status: OK