=== 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: 20da4d94257dfebfd0fe1f5db35782da3cb64ff9 ################# 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, SPGLIB 2.3.1, LIBGRPP 20231215, # SPFFT 1.0.6, SPLA 1.5.5 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 28.03.2024 # # \ 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; \ rm -rf build; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 #USE_DEEPMD := 2.2.7 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBGRPP := 20231215 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 #USE_SIRIUS := 7.5.2 USE_SPFFT := 1.0.6 USE_SPGLIB := 2.3.1 USE_SPLA := 1.5.5 # Only needed for SIRIUS #LIBVDWXC_VER := 0.4.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_DEEPMD),) USE_DEEPMD := $(strip $(USE_DEEPMD)) DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib CFLAGS += -I$(DEEPMD_INC) DFLAGS += -D__DEEPMD LIBS += $(DEEPMD_LIB)/libdeepmd.so LIBS += $(DEEPMD_LIB)/libdeepmd_c.so LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so LIBS += $(DEEPMD_LIB)/libdeepmd_op.so LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2 LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2 endif ifneq ($(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 ifeq ($(USE_ACC), yes) SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_SPFFT),) USE_SPFFT := $(strip $(USE_SPFFT)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include ifeq ($(USE_ACC), yes) SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib endif CFLAGS += -I$(SPFFT_INC) DFLAGS += -D__SPFFT LIBS += $(SPFFT_LIB)/libspfft.a endif ifneq ($(USE_SPLA),) USE_SPLA := $(strip $(USE_SPLA)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib/cuda else SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib endif CFLAGS += -I$(SPLA_INC) DFLAGS += -D__SPLA LIBS += $(SPLA_LIB)/libspla.a endif ifneq ($(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_f90cstub.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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/01 job id: 53288085 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/02 job id: 53288086 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/03 job id: 53288087 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/04 job id: 53288088 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/05 job id: 53288089 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/06 job id: 53288090 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/07 job id: 53288091 --- 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] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/08 job id: 53288092 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/09 job id: 53288093 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/10 job id: 53288094 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/11 job id: 53288095 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/12 job id: 53288096 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/13 job id: 53288097 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/14 job id: 53288098 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/15 job id: 53288099 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/16 job id: 53288100 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/17 job id: 53288101 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/18 job id: 53288102 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/19 job id: 53288103 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/20 job id: 53288104 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/21 job id: 53288105 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/22 job id: 53288106 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/23 job id: 53288107 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/24 job id: 53288108 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/25 job id: 53288109 --- 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] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/26 job id: 53288110 --- 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] = 20 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/27 job id: 53288111 --- 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 0.018 0.034 129.900 129.901 farming_run 1 2.0 129.112 129.113 129.870 129.874 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.532211E+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 822089. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1131389. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.026 110.376 110.376 qs_energies 1 2.0 0.028 0.040 110.171 110.173 mp2_main 1 3.0 0.000 0.000 108.347 108.359 mp2_gpw_main 1 4.0 0.031 0.049 107.438 107.440 mp2_ri_gpw_compute_in 1 5.0 0.175 0.177 88.683 88.945 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 57.246 57.510 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 43.687 48.728 get_2c_integrals 1 6.0 0.008 0.009 30.887 31.262 integrate_v_rspace 273 8.0 0.442 0.456 25.559 30.099 fft_wrap_pw1pw2 5465 10.4 0.068 0.072 28.207 28.783 grid_integrate_task_list 273 9.0 20.788 26.283 20.788 26.283 fft_wrap_pw1pw2_100 2178 11.4 1.308 1.427 25.657 26.268 compute_2c_integrals 1 7.0 0.002 0.002 21.587 21.588 compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 20.950 21.306 mp2_eri_2c_integrate_gpw 1 9.0 2.387 2.424 20.948 21.303 rpa_ri_compute_en 1 5.0 0.019 0.029 18.633 18.771 fft3d_s 5443 12.4 16.950 17.400 16.971 17.422 ao_to_mo_and_store_B_mult_1 272 7.0 10.772 15.310 10.772 15.310 calculate_wavefunction 272 8.0 5.284 5.416 12.775 13.691 calc_potential_gpw 544 9.5 0.004 0.005 10.949 11.773 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.862 10.651 rpa_num_int 1 6.0 0.001 0.008 10.488 10.498 rpa_num_int_RPA_matrix_operati 8 7.0 0.007 0.016 10.445 10.485 potential_pw2rs 545 10.0 0.107 0.108 8.488 10.394 cp_fm_cholesky_decompose 12 8.2 9.454 9.828 9.454 9.828 calc_mat_Q 8 8.0 0.000 0.000 9.427 9.528 contract_S_to_Q 8 9.0 0.000 0.000 8.848 8.950 cholesky_decomp 1 7.0 0.000 0.000 8.492 8.868 collocate_single_gaussian 272 10.0 0.040 0.042 7.886 8.689 parallel_gemm_fm 14 9.1 0.000 0.000 8.490 8.585 parallel_gemm_fm_cosma 14 10.1 8.490 8.585 8.490 8.585 create_integ_mat 1 6.0 0.016 0.029 7.785 7.795 array2fm 1 7.0 0.000 0.000 6.759 7.255 pw_poisson_solve 545 10.5 0.010 0.011 4.689 4.922 pw_scatter_s 2720 12.7 4.518 4.890 4.518 4.890 pw_gather_s 2722 12.2 3.942 4.890 3.942 4.890 pw_poisson_set 548 11.5 0.018 0.019 3.369 3.593 array2fm_buffer_send 1 8.0 3.009 3.274 3.009 3.274 pw_copy 4911 11.6 2.622 2.741 2.622 2.741 ao_to_mo_and_store_B_E_Ex_1 272 7.0 1.081 1.232 2.025 2.231 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.437593, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 0.026 0.038 432.980 432.982 farming_run 1 2.0 430.511 430.540 432.935 432.938 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.277100E+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 713945. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 480173. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171443. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.043 224.547 224.548 qs_energies 1 2.0 0.002 0.015 224.305 224.311 scf_env_do_scf 1 3.0 0.000 0.000 114.900 114.901 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.979 113.986 rebuild_ks_matrix 4 6.0 0.000 0.000 113.978 113.985 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.061 113.978 113.985 hfx_ks_matrix 4 8.0 0.001 0.001 113.609 113.612 integrate_four_center 4 9.0 0.152 0.468 113.608 113.611 mp2_main 1 3.0 0.006 0.048 109.104 109.112 mp2_gpw_main 1 4.0 0.049 0.084 108.238 108.252 integrate_four_center_main 4 10.0 0.135 0.595 101.844 105.529 integrate_four_center_bin 265 11.0 101.709 105.027 101.709 105.027 init_scf_loop 1 4.0 0.000 0.000 96.746 96.746 mp2_ri_gpw_compute_in 1 5.0 0.065 0.068 80.589 81.850 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.802 58.070 mp2_eri_3c_integrate_gpw 91 7.0 0.146 0.161 44.673 49.593 integrate_v_rspace 95 8.0 0.399 0.565 28.342 33.048 fft_wrap_pw1pw2 1868 10.4 0.030 0.037 30.486 31.302 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 27.409 29.621 fft_wrap_pw1pw2_100 730 11.4 0.652 0.769 28.163 28.858 ao_to_mo_and_store_B_mult_1 91 7.0 10.455 28.825 10.455 28.825 grid_integrate_task_list 95 9.0 23.620 28.538 23.620 28.538 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.898 25.487 25.497 get_2c_integrals 1 6.0 0.000 0.000 23.706 23.721 compute_2c_integrals 1 7.0 0.002 0.003 22.876 22.881 compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 21.861 22.710 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.865 21.860 22.708 fft3d_s 1823 12.4 19.185 19.847 19.199 19.860 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.153 18.153 calc_potential_gpw 182 9.5 0.002 0.002 12.460 13.473 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.007 0.053 10.762 11.449 calculate_wavefunction 91 8.0 2.000 2.172 10.011 10.807 potential_pw2rs 186 10.0 0.033 0.034 9.029 10.484 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.584 8.803 9.513 collocate_single_gaussian 91 10.0 0.091 0.834 8.376 9.312 local_gemm 172 8.0 8.246 8.929 8.246 8.929 mp2_ri_gpw_compute_en_comm 22 7.0 0.490 0.510 8.472 8.870 mp_sync 37 10.5 3.715 7.179 3.715 7.179 mp_sendrecv_dm3 2068 8.0 6.534 6.919 6.534 6.919 integrate_four_center_load 4 10.0 0.000 0.000 6.763 6.767 hfx_load_balance 1 11.0 0.000 0.000 6.762 6.767 mp2_ri_gpw_compute_en_ener 172 7.0 6.329 6.397 6.329 6.397 pw_poisson_solve 186 10.4 0.005 0.006 5.617 6.365 pw_gather_s 912 12.2 4.751 5.392 4.751 5.392 pw_poisson_set 189 11.4 0.009 0.011 4.158 4.853 pw_scatter_s 910 12.7 4.131 4.765 4.131 4.765 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=108.242293, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1531.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 446.160896E+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 3690 72628. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.668 0.688 58.162 58.163 qs_mol_dyn_low 1 2.0 0.003 0.003 57.171 57.229 qs_forces 11 3.9 0.002 0.002 57.089 57.090 qs_energies 11 4.9 0.001 0.002 55.584 55.600 scf_env_do_scf 11 5.9 0.000 0.001 47.484 47.484 scf_env_do_scf_inner_loop 108 6.5 0.003 0.013 45.184 45.185 dbcsr_multiply_generic 2286 12.5 0.094 0.098 37.539 38.035 qs_scf_new_mos 108 7.5 0.000 0.000 35.321 35.667 qs_scf_loop_do_ot 108 8.5 0.000 0.001 35.320 35.666 ot_scf_mini 108 9.5 0.002 0.002 33.567 33.777 multiply_cannon 2286 13.5 0.186 0.191 29.524 31.089 multiply_cannon_loop 2286 14.5 1.829 1.938 28.879 30.473 velocity_verlet 10 3.0 0.001 0.002 26.658 26.659 ot_mini 108 10.5 0.001 0.001 20.539 20.802 mp_waitall_1 245248 16.5 10.092 17.909 10.092 17.909 qs_ot_get_derivative 108 11.5 0.001 0.001 17.480 17.704 multiply_cannon_metrocomm3 54864 15.5 0.072 0.079 7.456 15.883 multiply_cannon_multrec 54864 15.5 3.588 5.601 9.232 13.489 rebuild_ks_matrix 119 8.3 0.000 0.000 8.229 8.393 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.026 8.228 8.392 qs_ot_get_p 119 10.4 0.004 0.018 8.097 8.377 dbcsr_mm_accdrv_process 76910 16.1 1.851 2.915 5.558 8.084 mp_sum_l 7287 12.8 6.099 7.975 6.099 7.975 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.283 7.437 init_scf_run 11 5.9 0.000 0.001 6.883 6.883 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.883 6.883 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.339 6.770 multiply_cannon_sync_h2d 54864 15.5 5.057 6.419 5.057 6.419 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.667 5.776 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.129 5.168 jit_kernel_multiply 13 15.8 3.645 5.136 3.645 5.136 calculate_first_density_matrix 1 7.0 0.000 0.000 4.993 5.006 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.820 4.835 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.505 4.571 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.366 4.366 sum_up_and_integrate 119 10.3 0.001 0.001 4.334 4.347 integrate_v_rspace 119 11.3 0.002 0.003 4.323 4.337 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.182 4.183 cp_fm_redistribute_end 50 14.0 2.138 4.160 2.144 4.162 qs_rho_update_rho_low 119 7.7 0.000 0.001 3.990 4.149 calculate_rho_elec 119 8.7 0.011 0.016 3.990 4.148 cp_fm_diag_elpa_base 50 14.0 2.013 4.053 2.017 4.060 multiply_cannon_metrocomm1 54864 15.5 0.055 0.062 2.034 3.272 calculate_dm_sparse 119 9.5 0.000 0.000 3.000 3.174 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.932 3.143 apply_single 119 13.6 0.000 0.000 2.932 3.143 acc_transpose_blocks 54864 15.5 0.219 0.237 2.342 2.941 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.716 2.789 ot_diis_step 108 11.5 0.006 0.006 2.733 2.734 mp_sum_d 4139 12.0 1.639 2.396 1.639 2.396 init_scf_loop 11 6.9 0.000 0.000 2.284 2.284 grid_integrate_task_list 119 12.3 2.010 2.116 2.010 2.116 density_rs2pw 119 9.7 0.003 0.004 1.988 2.091 wfi_extrapolate 11 7.9 0.001 0.001 1.813 1.813 potential_pw2rs 119 12.3 0.004 0.004 1.718 1.736 make_m2s 4572 13.5 0.054 0.055 1.602 1.649 make_images 4572 14.5 0.133 0.139 1.519 1.566 mp_alltoall_d11v 2130 13.8 1.321 1.541 1.321 1.541 fft_wrap_pw1pw2 1201 11.6 0.011 0.012 1.440 1.507 acc_transpose_blocks_sync 164592 16.5 1.213 1.457 1.213 1.457 mp_waitany 12084 13.8 1.273 1.451 1.273 1.451 transfer_rs2pw 487 10.6 0.006 0.007 1.318 1.435 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.410 1.435 grid_collocate_task_list 119 9.7 1.346 1.396 1.346 1.396 transfer_pw2rs 487 13.2 0.005 0.006 1.304 1.316 fft3d_ps 1201 13.6 0.362 0.461 1.215 1.273 acc_transpose_blocks_kernels 54864 16.5 0.249 0.395 0.864 1.197 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.796 1.188 fft_wrap_pw1pw2_140 487 12.2 0.048 0.055 1.115 1.185 mp_alltoall_i22 627 13.8 0.877 1.168 0.877 1.168 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=58.163000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=425.545455, yerr=0.890724 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 489.869312E+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 3679 72937. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1110551. 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 0.014 0.032 41.972 41.973 qs_mol_dyn_low 1 2.0 0.172 0.466 41.678 41.686 qs_forces 11 3.9 0.002 0.003 40.842 40.845 qs_energies 11 4.9 0.005 0.019 39.151 39.158 scf_env_do_scf 11 5.9 0.004 0.029 33.221 33.223 scf_env_do_scf_inner_loop 108 6.5 0.007 0.023 30.577 30.578 dbcsr_multiply_generic 2286 12.5 0.102 0.106 23.362 23.717 qs_scf_new_mos 108 7.5 0.001 0.001 21.832 22.063 qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.832 22.063 ot_scf_mini 108 9.5 0.003 0.004 20.904 21.075 multiply_cannon 2286 13.5 0.209 0.216 17.871 19.422 velocity_verlet 10 3.0 0.006 0.016 18.951 18.960 multiply_cannon_loop 2286 14.5 1.188 1.237 16.672 18.261 ot_mini 108 10.5 0.002 0.010 13.025 13.264 mp_waitall_1 200699 16.5 5.897 11.248 5.897 11.248 qs_ot_get_derivative 108 11.5 0.001 0.001 10.650 10.823 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 4.344 9.917 multiply_cannon_multrec 27432 15.5 1.850 4.300 6.811 9.839 dbcsr_mm_accdrv_process 47894 16.0 3.879 6.349 4.880 7.273 rebuild_ks_matrix 119 8.3 0.000 0.000 7.032 7.204 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.060 7.032 7.203 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.233 6.365 qs_ot_get_p 119 10.4 0.004 0.027 4.945 5.175 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.000 5.018 init_scf_run 11 5.9 0.000 0.001 4.577 4.577 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.577 4.577 mp_sum_l 7287 12.8 2.330 4.378 2.330 4.378 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.159 4.242 apply_single 119 13.6 0.000 0.000 3.158 4.242 sum_up_and_integrate 119 10.3 0.001 0.001 3.842 3.849 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.816 3.842 calculate_rho_elec 119 8.7 0.026 0.041 3.815 3.841 integrate_v_rspace 119 11.3 0.002 0.003 3.828 3.834 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.179 3.199 make_m2s 4572 13.5 0.052 0.053 2.717 3.053 make_images 4572 14.5 0.206 0.245 2.628 2.966 jit_kernel_multiply 11 16.4 0.943 2.932 0.943 2.932 calculate_first_density_matrix 1 7.0 0.002 0.014 2.824 2.825 cp_dbcsr_syevd 50 12.0 0.005 0.024 2.771 2.772 init_scf_loop 11 6.9 0.009 0.070 2.609 2.614 calculate_dm_sparse 119 9.5 0.000 0.000 2.440 2.512 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.382 2.469 cp_fm_diag_elpa 50 13.0 0.000 0.002 2.408 2.411 cp_fm_redistribute_end 50 14.0 1.213 2.359 1.218 2.363 ot_diis_step 108 11.5 0.011 0.011 2.322 2.323 cp_fm_diag_elpa_base 50 14.0 1.109 2.254 1.139 2.289 multiply_cannon_sync_h2d 27432 15.5 1.697 2.281 1.697 2.281 density_rs2pw 119 9.7 0.007 0.033 2.092 2.161 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.051 2.058 acc_transpose_blocks 27432 15.5 0.113 0.122 1.646 2.000 grid_integrate_task_list 119 12.3 1.840 1.932 1.840 1.932 fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.838 1.881 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.786 1.826 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.621 1.630 fft3d_ps 1201 13.6 0.511 0.565 1.550 1.597 potential_pw2rs 119 12.3 0.007 0.020 1.581 1.595 make_images_data 4572 15.5 0.047 0.053 1.258 1.578 wfi_extrapolate 11 7.9 0.001 0.001 1.520 1.520 hybrid_alltoall_any 4725 16.4 0.053 0.114 1.122 1.469 prepare_preconditioner 11 7.9 0.000 0.000 1.421 1.453 make_preconditioner 11 8.9 0.000 0.002 1.421 1.453 mp_alltoall_d11v 2130 13.8 1.289 1.445 1.289 1.445 fft_wrap_pw1pw2_140 487 12.2 0.051 0.081 1.387 1.422 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.325 1.378 transfer_rs2pw 487 10.6 0.005 0.006 1.253 1.365 grid_collocate_task_list 119 9.7 1.291 1.362 1.291 1.362 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.241 1.291 mp_sum_d 4139 12.0 0.645 1.147 0.645 1.147 transfer_pw2rs 487 13.2 0.004 0.005 1.073 1.085 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.043 1.046 mp_allgather_i34 2286 14.5 0.621 1.038 0.621 1.038 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.689 0.942 acc_transpose_blocks_sync 82296 16.5 0.817 0.941 0.817 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.881 0.895 mp_alltoall_z22v 1201 15.6 0.792 0.885 0.792 0.885 make_images_sizes 4572 15.5 0.005 0.005 0.597 0.844 mp_alltoall_i44 4572 16.5 0.592 0.840 0.592 0.840 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.973000, 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/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 517.001216E+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 3629 73909. 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 0.017 0.046 37.764 37.764 qs_mol_dyn_low 1 2.0 0.003 0.003 37.339 37.354 qs_forces 11 3.9 0.002 0.002 37.278 37.279 qs_energies 11 4.9 0.020 0.039 35.674 35.678 scf_env_do_scf 11 5.9 0.000 0.001 28.644 28.645 scf_env_do_scf_inner_loop 108 6.5 0.016 0.028 25.685 25.686 dbcsr_multiply_generic 2286 12.5 0.097 0.100 19.952 20.162 qs_scf_new_mos 108 7.5 0.001 0.001 17.365 17.394 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.365 17.394 multiply_cannon 2286 13.5 0.193 0.197 15.897 16.720 ot_scf_mini 108 9.5 0.002 0.002 16.554 16.580 velocity_verlet 10 3.0 0.001 0.002 16.300 16.302 multiply_cannon_loop 2286 14.5 0.860 0.893 14.980 15.909 ot_mini 108 10.5 0.001 0.001 10.105 10.140 multiply_cannon_multrec 18288 15.5 1.896 2.862 8.856 9.209 qs_ot_get_derivative 108 11.5 0.001 0.001 8.516 8.542 dbcsr_mm_accdrv_process 38222 16.0 6.720 7.777 6.867 7.841 rebuild_ks_matrix 119 8.3 0.000 0.000 6.859 6.900 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.858 6.899 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.116 6.155 init_scf_run 11 5.9 0.000 0.001 5.428 5.428 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.428 5.428 mp_waitall_1 158411 16.6 3.193 4.481 3.193 4.481 qs_ot_get_p 119 10.4 0.001 0.001 4.068 4.103 calculate_first_density_matrix 1 7.0 0.000 0.000 4.084 4.085 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.308 3.867 sum_up_and_integrate 119 10.3 0.001 0.001 3.837 3.842 integrate_v_rspace 119 11.3 0.003 0.003 3.824 3.831 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.594 3.605 calculate_rho_elec 119 8.7 0.031 0.031 3.593 3.604 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.527 3.528 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.326 3.339 init_scf_loop 11 6.9 0.000 0.000 2.938 2.939 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.704 2.716 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.695 2.680 jit_kernel_multiply 4 15.7 0.090 2.499 0.090 2.499 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.019 2.406 apply_single 119 13.6 0.000 0.000 2.019 2.406 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.368 2.369 make_m2s 4572 13.5 0.044 0.045 2.211 2.339 density_rs2pw 119 9.7 0.003 0.004 2.127 2.273 make_images 4572 14.5 0.192 0.204 2.126 2.254 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.041 2.050 cp_fm_diag_elpa_base 50 14.0 2.015 2.028 2.039 2.049 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.008 2.015 mp_sum_l 7287 12.8 1.462 1.956 1.462 1.956 calculate_dm_sparse 119 9.5 0.000 0.001 1.921 1.933 fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.878 1.905 grid_integrate_task_list 119 12.3 1.793 1.893 1.793 1.893 acc_transpose_blocks 18288 15.5 0.079 0.081 1.672 1.717 prepare_preconditioner 11 7.9 0.000 0.000 1.630 1.633 make_preconditioner 11 8.9 0.000 0.000 1.630 1.633 potential_pw2rs 119 12.3 0.007 0.007 1.605 1.613 fft3d_ps 1201 13.6 0.538 0.560 1.565 1.596 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.502 1.561 ot_diis_step 108 11.5 0.011 0.012 1.549 1.549 transfer_rs2pw 487 10.6 0.005 0.005 1.237 1.413 fft_wrap_pw1pw2_140 487 12.2 0.060 0.064 1.384 1.406 grid_collocate_task_list 119 9.7 1.230 1.326 1.230 1.326 wfi_extrapolate 11 7.9 0.001 0.001 1.284 1.284 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.216 1.221 multiply_cannon_sync_h2d 18288 15.5 0.983 1.149 0.983 1.149 make_images_data 4572 15.5 0.047 0.051 0.929 1.108 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.064 1.092 transfer_pw2rs 487 13.2 0.004 0.004 1.046 1.056 mp_sum_d 4139 12.0 0.603 1.048 0.603 1.048 mp_alltoall_d11v 2130 13.8 0.878 1.035 0.878 1.035 qs_energies_init_hamiltonians 11 5.9 0.016 0.021 0.998 0.999 hybrid_alltoall_any 4725 16.4 0.059 0.121 0.805 0.972 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.381 0.964 mp_alltoall_z22v 1201 15.6 0.842 0.946 0.842 0.946 acc_transpose_blocks_kernels 18288 16.5 0.218 0.224 0.832 0.849 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.817 0.821 qs_vxc_create 119 10.3 0.284 0.455 0.786 0.806 xc_vxc_pw_create 119 11.3 0.031 0.032 0.501 0.804 acc_transpose_blocks_sync 54864 16.5 0.741 0.790 0.741 0.790 mp_waitany 9880 13.7 0.563 0.771 0.563 0.771 parallel_gemm_fm 81 9.0 0.000 0.000 0.766 0.770 parallel_gemm_fm_cosma 81 10.0 0.766 0.770 0.766 0.770 mp_allgather_i34 2286 14.5 0.366 0.757 0.366 0.757 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=37.764000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=490.909091, yerr=2.391445 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 559.595520E+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 3679 72932. MP_Allreduce 10304 342. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 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 0.043 0.058 39.489 39.492 qs_mol_dyn_low 1 2.0 0.006 0.019 38.929 38.962 qs_forces 11 3.9 0.002 0.002 38.713 38.717 qs_energies 11 4.9 0.116 0.462 36.691 36.990 scf_env_do_scf 11 5.9 0.003 0.013 28.912 28.912 scf_env_do_scf_inner_loop 108 6.5 0.021 0.045 26.017 26.020 dbcsr_multiply_generic 2286 12.5 0.102 0.105 20.995 21.136 multiply_cannon 2286 13.5 0.219 0.227 17.157 18.081 velocity_verlet 10 3.0 0.029 0.111 18.027 18.040 qs_scf_new_mos 108 7.5 0.001 0.001 17.977 18.038 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.976 18.037 ot_scf_mini 108 9.5 0.004 0.012 16.947 17.002 multiply_cannon_loop 2286 14.5 1.495 1.631 16.199 16.934 ot_mini 108 10.5 0.001 0.001 10.446 10.515 multiply_cannon_multrec 27432 15.5 2.501 3.177 9.863 10.351 dbcsr_mm_accdrv_process 47916 15.9 6.644 8.859 7.261 8.921 qs_ot_get_derivative 108 11.5 0.001 0.001 8.583 8.639 rebuild_ks_matrix 119 8.3 0.000 0.000 6.318 6.367 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 6.317 6.367 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.602 5.647 init_scf_run 11 5.9 0.000 0.001 5.409 5.413 scf_env_initial_rho_setup 11 6.9 0.009 0.024 5.409 5.413 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.884 3.921 calculate_rho_elec 119 8.7 0.070 0.274 3.884 3.920 qs_ot_get_p 119 10.4 0.018 0.030 3.700 3.759 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.198 3.607 sum_up_and_integrate 119 10.3 0.001 0.002 3.451 3.459 integrate_v_rspace 119 11.3 0.003 0.003 3.439 3.448 calculate_first_density_matrix 1 7.0 0.002 0.011 3.392 3.408 acc_transpose_blocks 27432 15.5 0.117 0.124 2.642 2.884 init_scf_loop 11 6.9 0.005 0.019 2.870 2.871 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.851 2.855 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.641 2.658 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.127 2.645 apply_single 119 13.6 0.000 0.000 2.127 2.644 make_m2s 4572 13.5 0.054 0.056 2.332 2.446 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.345 2.371 mp_waitall_1 137007 16.6 1.794 2.348 1.794 2.348 make_images 4572 14.5 0.273 0.334 2.224 2.336 calculate_dm_sparse 119 9.5 0.000 0.000 2.165 2.218 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.184 2.195 density_rs2pw 119 9.7 0.009 0.049 2.058 2.163 jit_kernel_multiply 6 16.3 0.552 2.071 0.552 2.071 prepare_preconditioner 11 7.9 0.000 0.000 1.943 1.952 make_preconditioner 11 8.9 0.000 0.001 1.943 1.952 grid_integrate_task_list 119 12.3 1.829 1.947 1.829 1.947 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.861 1.909 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.688 1.884 ot_diis_step 108 11.5 0.012 0.012 1.823 1.823 mp_sum_l 7287 12.8 1.090 1.792 1.090 1.792 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.777 1.778 qs_energies_init_hamiltonians 11 5.9 0.007 0.009 1.726 1.730 acc_transpose_blocks_sync 82296 16.5 1.385 1.579 1.385 1.579 fft3d_ps 1201 13.6 0.578 0.639 1.520 1.567 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.515 1.516 grid_collocate_task_list 119 9.7 1.295 1.510 1.295 1.510 fft_wrap_pw1pw2_140 487 12.2 0.072 0.083 1.465 1.501 cp_fm_redistribute_end 50 14.0 0.759 1.491 0.763 1.492 cp_fm_diag_elpa_base 50 14.0 0.703 1.422 0.727 1.462 wfi_extrapolate 11 7.9 0.006 0.025 1.384 1.384 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.786 1.368 transfer_rs2pw 487 10.6 0.005 0.005 1.177 1.319 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.286 1.305 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.265 1.277 potential_pw2rs 119 12.3 0.008 0.009 1.254 1.258 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.202 1.241 acc_transpose_blocks_kernels 27432 16.5 0.285 0.327 1.110 1.215 mp_alltoall_d11v 2130 13.8 0.979 1.089 0.979 1.089 make_images_data 4572 15.5 0.047 0.051 0.879 1.005 qs_create_task_list 11 7.9 0.000 0.001 0.621 1.003 generate_qs_task_list 11 8.9 0.253 0.615 0.620 1.002 hybrid_alltoall_any 4725 16.4 0.066 0.157 0.748 0.945 jit_kernel_transpose 5 15.6 0.825 0.939 0.825 0.939 dbcsr_complete_redistribute 329 12.2 0.113 0.137 0.715 0.887 build_core_hamiltonian_matrix_ 11 4.9 0.003 0.019 0.804 0.877 mp_alltoall_z22v 1201 15.6 0.826 0.872 0.826 0.872 transfer_rs2pw_140 130 11.5 0.109 0.117 0.695 0.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.812 mp_waitany 7280 13.7 0.682 0.810 0.682 0.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.492000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=3.297883 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 618.438656E+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 62672. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3629 73907. 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 0.058 0.075 32.581 32.581 qs_mol_dyn_low 1 2.0 0.003 0.010 32.273 32.280 qs_forces 11 3.9 0.003 0.005 32.134 32.135 qs_energies 11 4.9 0.002 0.002 30.404 30.408 scf_env_do_scf 11 5.9 0.000 0.001 22.868 22.868 scf_env_do_scf_inner_loop 108 6.5 0.014 0.031 20.032 20.033 dbcsr_multiply_generic 2286 12.5 0.095 0.098 16.383 16.478 velocity_verlet 10 3.0 0.007 0.009 14.584 14.591 multiply_cannon 2286 13.5 0.224 0.227 13.671 14.184 multiply_cannon_loop 2286 14.5 0.641 0.655 12.710 12.868 qs_scf_new_mos 108 7.5 0.001 0.001 12.498 12.530 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.497 12.530 ot_scf_mini 108 9.5 0.002 0.002 11.782 11.807 multiply_cannon_multrec 9144 15.5 1.886 2.098 8.817 9.040 ot_mini 108 10.5 0.001 0.001 6.909 6.940 dbcsr_mm_accdrv_process 12550 15.8 4.684 6.873 6.822 6.915 rebuild_ks_matrix 119 8.3 0.000 0.000 6.231 6.254 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.230 6.254 init_scf_run 11 5.9 0.000 0.001 6.079 6.079 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.079 6.079 qs_ot_get_derivative 108 11.5 0.001 0.001 5.619 5.645 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.597 5.619 calculate_first_density_matrix 1 7.0 0.000 0.000 4.935 4.935 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.224 4.226 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.032 4.041 jit_kernel_multiply 6 15.6 2.099 3.627 2.099 3.627 sum_up_and_integrate 119 10.3 0.001 0.001 3.377 3.381 integrate_v_rspace 119 11.3 0.003 0.003 3.367 3.371 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.258 3.264 calculate_rho_elec 119 8.7 0.060 0.061 3.258 3.263 qs_ot_get_p 119 10.4 0.001 0.002 2.977 3.013 init_scf_loop 11 6.9 0.000 0.000 2.810 2.812 make_m2s 4572 13.5 0.034 0.035 1.888 2.051 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.949 1.972 make_images 4572 14.5 0.269 0.301 1.798 1.960 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.945 1.948 grid_integrate_task_list 119 12.3 1.868 1.946 1.868 1.946 mp_waitall_1 115863 16.7 1.528 1.937 1.528 1.937 calculate_dm_sparse 119 9.5 0.000 0.000 1.844 1.864 fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.764 1.774 density_rs2pw 119 9.7 0.003 0.003 1.661 1.751 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.697 1.698 acc_transpose_blocks 9144 15.5 0.042 0.043 1.670 1.696 prepare_preconditioner 11 7.9 0.000 0.000 1.551 1.555 make_preconditioner 11 8.9 0.000 0.000 1.551 1.555 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.445 1.471 fft_wrap_pw1pw2_140 487 12.2 0.093 0.095 1.445 1.456 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.383 1.396 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.385 1.393 cp_fm_diag_elpa_base 50 14.0 1.358 1.376 1.384 1.392 fft3d_ps 1201 13.6 0.637 0.651 1.376 1.386 grid_collocate_task_list 119 9.7 1.293 1.372 1.293 1.372 ot_diis_step 108 11.5 0.012 0.013 1.278 1.278 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.219 1.259 apply_single 119 13.6 0.000 0.000 1.219 1.259 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.238 1.240 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.230 1.237 potential_pw2rs 119 12.3 0.010 0.010 1.186 1.188 wfi_extrapolate 11 7.9 0.001 0.001 1.093 1.093 hybrid_alltoall_any 4725 16.4 0.066 0.177 0.775 1.014 make_images_data 4572 15.5 0.042 0.046 0.808 0.998 transfer_rs2pw 487 10.6 0.004 0.005 0.831 0.941 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.877 0.934 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.897 0.919 mp_alltoall_d11v 2130 13.8 0.812 0.869 0.812 0.869 mp_sum_d 4137 12.0 0.346 0.852 0.346 0.852 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.829 0.836 qs_vxc_create 119 10.3 0.397 0.453 0.820 0.830 xc_vxc_pw_create 119 11.3 0.059 0.061 0.423 0.828 jit_kernel_transpose 5 15.6 0.778 0.801 0.778 0.801 cp_fm_cholesky_invert 11 10.9 0.761 0.766 0.761 0.766 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.754 0.756 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.685 0.737 acc_transpose_blocks_sync 27432 16.5 0.716 0.736 0.716 0.736 mp_allgather_i34 2286 14.5 0.250 0.685 0.250 0.685 transfer_pw2rs 487 13.2 0.003 0.004 0.683 0.684 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.374 0.674 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=32.581000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=587.545455, yerr=4.418219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 781.078528E+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 3629 74142. 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 0.053 0.107 44.097 44.097 qs_mol_dyn_low 1 2.0 0.003 0.003 43.756 43.763 qs_forces 11 3.9 0.002 0.002 43.680 43.681 qs_energies 11 4.9 0.002 0.002 41.488 41.492 scf_env_do_scf 11 5.9 0.001 0.001 32.865 32.865 scf_env_do_scf_inner_loop 108 6.5 0.015 0.019 26.691 26.692 dbcsr_multiply_generic 2286 12.5 0.117 0.122 22.211 22.305 velocity_verlet 10 3.0 0.018 0.026 22.013 22.019 multiply_cannon 2286 13.5 0.298 0.306 18.130 18.981 multiply_cannon_loop 2286 14.5 0.867 0.874 16.875 17.729 qs_scf_new_mos 108 7.5 0.001 0.001 17.527 17.630 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.527 17.629 ot_scf_mini 108 9.5 0.002 0.002 16.369 16.470 multiply_cannon_multrec 9144 15.5 3.478 4.918 11.462 11.759 ot_mini 108 10.5 0.001 0.001 10.137 10.257 dbcsr_mm_accdrv_process 12550 15.8 4.900 9.084 7.848 9.116 qs_ot_get_derivative 108 11.5 0.001 0.001 8.064 8.165 rebuild_ks_matrix 119 8.3 0.000 0.000 7.200 7.349 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.016 7.200 7.349 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.502 6.637 init_scf_run 11 5.9 0.000 0.001 6.573 6.573 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.573 6.573 init_scf_loop 11 6.9 0.000 0.000 6.147 6.151 calculate_first_density_matrix 1 7.0 0.000 0.000 5.149 5.164 prepare_preconditioner 11 7.9 0.000 0.000 4.929 4.943 make_preconditioner 11 8.9 0.000 0.000 4.929 4.943 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.933 4.829 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.740 4.741 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.388 4.454 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.895 3.994 calculate_rho_elec 119 8.7 0.118 0.121 3.894 3.993 sum_up_and_integrate 119 10.3 0.001 0.001 3.679 3.686 integrate_v_rspace 119 11.3 0.004 0.004 3.669 3.676 mp_waitall_1 94719 16.7 2.551 3.547 2.551 3.547 jit_kernel_multiply 6 15.5 2.919 3.469 2.919 3.469 qs_ot_get_p 119 10.4 0.009 0.011 3.321 3.462 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.851 3.319 cp_fm_upper_to_full 72 14.2 2.078 2.983 2.078 2.983 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.279 2.604 apply_single 119 13.6 0.000 0.000 2.279 2.604 make_m2s 4572 13.5 0.037 0.037 2.401 2.545 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.503 2.434 make_images 4572 14.5 0.352 0.384 2.280 2.426 calculate_dm_sparse 119 9.5 0.000 0.000 2.363 2.393 fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.352 2.357 grid_integrate_task_list 119 12.3 2.078 2.130 2.078 2.130 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.057 2.109 dbcsr_complete_redistribute 329 12.2 0.259 0.266 1.527 2.082 ot_diis_step 108 11.5 0.014 0.014 2.046 2.046 acc_transpose_blocks 9144 15.5 0.044 0.045 2.018 2.036 fft_wrap_pw1pw2_140 487 12.2 0.179 0.181 2.006 2.012 density_rs2pw 119 9.7 0.003 0.003 1.920 1.938 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.905 1.906 mp_sum_l 7287 12.8 1.135 1.895 1.135 1.895 fft3d_ps 1201 13.6 0.859 0.879 1.803 1.809 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.781 1.782 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.221 1.770 mp_alltoall_i22 627 13.8 1.074 1.718 1.074 1.718 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.549 1.550 grid_collocate_task_list 119 9.7 1.520 1.544 1.520 1.544 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.991 1.539 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.362 1.383 hybrid_alltoall_any 4725 16.4 0.090 0.151 1.125 1.369 wfi_extrapolate 11 7.9 0.001 0.001 1.352 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.314 1.334 mp_alltoall_d11v 2130 13.8 1.175 1.299 1.175 1.299 make_images_data 4572 15.5 0.045 0.048 1.065 1.257 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.255 1.256 cp_fm_diag_elpa_base 50 14.0 1.170 1.184 1.254 1.254 potential_pw2rs 119 12.3 0.014 0.014 1.175 1.177 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.111 1.127 acc_transpose_blocks_sync 27432 16.5 1.110 1.125 1.110 1.125 cp_fm_cholesky_invert 11 10.9 1.096 1.102 1.096 1.102 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.999 1.057 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.941 generate_qs_task_list 11 8.9 0.368 0.388 0.929 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.907 0.921 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.792 0.889 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.097000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=731.272727, yerr=15.327284 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 497.881088E+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 3528 76079. MP_Allreduce 9920 483. MP_Sync 52 MP_Alltoall 1938 1383689. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 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 0.026 0.052 86.919 86.920 qs_mol_dyn_low 1 2.0 0.016 0.054 86.412 86.435 qs_forces 11 3.9 0.003 0.003 85.842 85.853 qs_energies 11 4.9 0.003 0.014 83.011 83.033 scf_env_do_scf 11 5.9 0.000 0.001 71.834 71.834 scf_env_do_scf_inner_loop 99 6.5 0.004 0.014 66.417 66.418 dbcsr_multiply_generic 2055 12.4 0.107 0.111 54.787 55.147 qs_scf_new_mos 99 7.5 0.000 0.001 49.704 49.855 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.703 49.854 ot_scf_mini 99 9.5 0.002 0.002 47.239 47.347 multiply_cannon 2055 13.4 0.181 0.189 45.214 46.290 multiply_cannon_loop 2055 14.4 1.814 1.888 44.264 45.401 velocity_verlet 10 3.0 0.032 0.095 42.979 43.004 ot_mini 99 10.5 0.001 0.001 28.031 28.153 qs_ot_get_derivative 99 11.5 0.001 0.001 21.153 21.284 multiply_cannon_multrec 49320 15.4 11.105 11.955 19.109 19.927 rebuild_ks_matrix 110 8.3 0.000 0.000 14.408 14.637 qs_ks_build_kohn_sham_matrix 110 9.3 0.018 0.054 14.407 14.637 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.692 12.893 mp_waitall_1 220248 16.4 11.629 12.605 11.629 12.605 qs_ot_get_p 110 10.4 0.004 0.015 10.609 10.711 multiply_cannon_sync_h2d 49320 15.4 9.313 9.846 9.313 9.846 init_scf_run 11 5.9 0.000 0.001 9.108 9.109 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.108 9.108 multiply_cannon_metrocomm3 49320 15.4 0.080 0.086 7.092 8.526 dbcsr_mm_accdrv_process 87628 16.1 3.195 3.425 7.876 8.252 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.655 8.200 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.190 7.679 apply_single 110 13.6 0.000 0.001 7.190 7.678 qs_ot_p2m_diag 48 11.0 0.056 0.365 7.297 7.323 sum_up_and_integrate 110 10.3 0.005 0.032 6.820 6.843 integrate_v_rspace 110 11.3 0.003 0.003 6.791 6.811 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.493 6.590 ot_diis_step 99 11.5 0.005 0.006 6.567 6.567 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.271 6.314 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.122 6.266 calculate_rho_elec 110 8.6 0.029 0.097 6.122 6.265 mp_sum_l 6594 12.7 5.302 6.073 5.302 6.073 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.789 5.791 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.497 5.498 cp_fm_redistribute_end 48 14.0 2.788 5.471 2.798 5.475 init_scf_loop 11 6.9 0.000 0.000 5.386 5.386 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.284 5.375 cp_fm_diag_elpa_base 48 14.0 2.666 5.355 2.674 5.373 calculate_first_density_matrix 1 7.0 0.000 0.001 4.896 4.906 jit_kernel_multiply 13 15.9 4.401 4.553 4.401 4.553 wfi_extrapolate 11 7.9 0.015 0.116 4.050 4.050 calculate_dm_sparse 110 9.5 0.000 0.001 3.885 3.988 make_m2s 4110 13.4 0.061 0.066 3.818 3.949 make_images 4110 14.4 0.178 0.190 3.723 3.857 multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.749 3.830 grid_integrate_task_list 110 12.3 3.260 3.444 3.260 3.444 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.350 3.406 density_rs2pw 110 9.6 0.004 0.004 3.063 3.229 prepare_preconditioner 11 7.9 0.000 0.000 3.055 3.082 make_preconditioner 11 8.9 0.000 0.000 3.055 3.082 acc_transpose_blocks 49320 15.4 0.214 0.230 2.890 3.028 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.805 2.858 mp_alltoall_d11v 2046 13.8 2.223 2.711 2.223 2.711 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 2.575 2.638 potential_pw2rs 110 12.3 0.006 0.006 2.428 2.442 grid_collocate_task_list 110 9.6 2.157 2.291 2.157 2.291 fft_wrap_pw1pw2_140 451 12.1 0.092 0.098 2.194 2.254 fft3d_ps 1111 13.6 0.731 0.814 2.115 2.173 mp_sum_d 3893 11.9 1.562 2.076 1.562 2.076 mp_waitany 14300 13.8 1.834 2.070 1.834 2.070 transfer_rs2pw 451 10.6 0.006 0.006 1.850 2.005 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.895 1.934 make_images_data 4110 15.4 0.043 0.047 1.728 1.867 hybrid_alltoall_any 4261 16.3 0.084 0.486 1.506 1.822 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=86.920000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.272727, yerr=3.136034 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 590.368768E+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 3528 76294. MP_Allreduce 9919 558. MP_Sync 52 MP_Alltoall 1717 2916590. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 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 0.076 0.108 72.011 72.012 qs_mol_dyn_low 1 2.0 0.003 0.003 71.564 71.629 qs_forces 11 3.9 0.010 0.024 71.499 71.499 qs_energies 11 4.9 0.001 0.002 68.135 68.147 scf_env_do_scf 11 5.9 0.000 0.001 57.130 57.131 scf_env_do_scf_inner_loop 99 6.5 0.008 0.024 49.740 49.740 dbcsr_multiply_generic 2055 12.4 0.115 0.119 40.827 41.008 velocity_verlet 10 3.0 0.001 0.002 35.614 35.615 multiply_cannon 2055 13.4 0.224 0.243 34.050 35.212 qs_scf_new_mos 99 7.5 0.001 0.001 33.875 33.986 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.874 33.985 multiply_cannon_loop 2055 14.4 1.157 1.178 32.732 33.555 ot_scf_mini 99 9.5 0.003 0.003 32.196 32.308 ot_mini 99 10.5 0.001 0.001 18.787 18.900 multiply_cannon_multrec 24660 15.4 6.940 8.404 16.488 18.030 rebuild_ks_matrix 110 8.3 0.000 0.000 13.962 14.090 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.032 13.962 14.089 qs_ot_get_derivative 99 11.5 0.001 0.001 12.958 13.070 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.331 12.444 mp_waitall_1 176588 16.5 7.793 10.278 7.793 10.278 dbcsr_mm_accdrv_process 52282 16.1 7.163 8.930 9.379 9.757 init_scf_run 11 5.9 0.000 0.001 8.626 8.627 scf_env_initial_rho_setup 11 6.9 0.000 0.001 8.626 8.627 multiply_cannon_metrocomm3 24660 15.4 0.071 0.074 5.286 8.130 init_scf_loop 11 6.9 0.000 0.000 7.342 7.342 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.543 7.241 apply_single 110 13.6 0.000 0.001 6.543 7.240 multiply_cannon_sync_h2d 24660 15.4 6.296 7.208 6.296 7.208 qs_ot_get_p 110 10.4 0.010 0.025 6.805 6.982 sum_up_and_integrate 110 10.3 0.001 0.003 6.390 6.400 integrate_v_rspace 110 11.3 0.003 0.003 6.363 6.373 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.768 5.783 calculate_rho_elec 110 8.6 0.039 0.047 5.768 5.782 ot_diis_step 99 11.5 0.010 0.010 5.781 5.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.721 5.722 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.885 5.633 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.349 5.383 calculate_first_density_matrix 1 7.0 0.000 0.000 5.043 5.045 prepare_preconditioner 11 7.9 0.000 0.000 4.960 4.985 make_preconditioner 11 8.9 0.000 0.000 4.960 4.985 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.850 4.871 make_m2s 4110 13.4 0.057 0.060 4.274 4.727 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.592 4.689 make_images 4110 14.4 0.405 0.461 4.163 4.612 jit_kernel_multiply 10 16.2 1.849 4.410 1.849 4.410 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.383 4.384 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.822 3.823 cp_fm_redistribute_end 48 14.0 1.927 3.795 1.933 3.798 cp_fm_diag_elpa_base 48 14.0 1.802 3.663 1.858 3.731 wfi_extrapolate 11 7.9 0.001 0.001 3.486 3.487 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.322 3.383 grid_integrate_task_list 110 12.3 3.163 3.340 3.163 3.340 fft_wrap_pw1pw2 1111 11.6 0.014 0.018 3.194 3.339 density_rs2pw 110 9.6 0.004 0.004 2.992 3.176 calculate_dm_sparse 110 9.5 0.001 0.001 3.074 3.101 hybrid_alltoall_any 4261 16.3 0.105 0.449 2.079 2.858 fft_wrap_pw1pw2_140 451 12.1 0.111 0.119 2.682 2.826 make_images_data 4110 15.4 0.048 0.052 2.319 2.802 fft3d_ps 1111 13.6 1.071 1.273 2.570 2.704 mp_sum_l 6594 12.7 1.881 2.530 1.881 2.530 cp_fm_cholesky_invert 11 10.9 2.405 2.420 2.405 2.420 grid_collocate_task_list 110 9.6 2.170 2.304 2.170 2.304 potential_pw2rs 110 12.3 0.008 0.009 2.258 2.271 mp_alltoall_d11v 2046 13.8 1.949 2.179 1.949 2.179 acc_transpose_blocks 24660 15.4 0.115 0.119 2.086 2.123 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.979 2.001 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.858 1.866 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.792 1.806 mp_sum_d 3893 11.9 1.112 1.781 1.112 1.781 mp_allgather_i34 2055 14.4 0.625 1.667 0.625 1.667 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.648 1.663 transfer_rs2pw 451 10.6 0.007 0.007 1.476 1.661 multiply_cannon_metrocomm4 22605 15.4 0.078 0.084 0.801 1.653 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.495 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.012000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.272727, yerr=6.702658 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 665.239552E+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 3480 77281. 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 0.010 0.029 59.530 59.531 qs_mol_dyn_low 1 2.0 0.006 0.023 59.156 59.166 qs_forces 11 3.9 0.003 0.003 59.050 59.052 qs_energies 11 4.9 0.001 0.002 55.853 55.858 scf_env_do_scf 11 5.9 0.000 0.001 47.159 47.159 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.564 39.565 velocity_verlet 10 3.0 0.002 0.010 31.035 31.040 dbcsr_multiply_generic 2055 12.4 0.109 0.112 29.730 29.949 qs_scf_new_mos 99 7.5 0.001 0.001 25.286 25.388 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.285 25.387 multiply_cannon 2055 13.4 0.212 0.221 23.604 24.744 ot_scf_mini 99 9.5 0.002 0.003 24.039 24.146 multiply_cannon_loop 2055 14.4 0.819 0.851 22.427 23.468 ot_mini 99 10.5 0.001 0.001 14.063 14.165 rebuild_ks_matrix 110 8.3 0.000 0.000 12.236 12.358 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.236 12.358 multiply_cannon_multrec 16440 15.4 3.655 4.855 10.099 11.106 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.797 10.906 mp_waitall_1 139946 16.5 7.068 10.413 7.068 10.413 qs_ot_get_derivative 99 11.5 0.001 0.001 9.662 9.766 multiply_cannon_metrocomm3 16440 15.4 0.044 0.045 4.573 7.650 init_scf_loop 11 6.9 0.000 0.000 7.558 7.560 dbcsr_mm_accdrv_process 34862 16.1 5.498 5.954 6.287 6.653 init_scf_run 11 5.9 0.000 0.001 6.220 6.220 scf_env_initial_rho_setup 11 6.9 0.005 0.020 6.220 6.220 sum_up_and_integrate 110 10.3 0.001 0.002 6.107 6.120 integrate_v_rspace 110 11.3 0.003 0.003 6.080 6.094 prepare_preconditioner 11 7.9 0.000 0.000 5.604 5.620 make_preconditioner 11 8.9 0.000 0.000 5.604 5.620 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.440 5.449 calculate_rho_elec 110 8.6 0.058 0.058 5.439 5.449 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.931 5.394 apply_single 110 13.6 0.000 0.000 4.931 5.393 qs_ot_get_p 110 10.4 0.001 0.001 5.176 5.305 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.069 5.301 make_m2s 4110 13.4 0.049 0.052 4.075 4.478 ot_diis_step 99 11.5 0.010 0.011 4.369 4.369 make_images 4110 14.4 0.398 0.519 3.959 4.363 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.529 4.200 multiply_cannon_sync_h2d 16440 15.4 3.251 3.981 3.251 3.981 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.579 3.584 grid_integrate_task_list 110 12.3 3.204 3.343 3.204 3.343 calculate_first_density_matrix 1 7.0 0.000 0.000 3.273 3.280 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.212 3.213 calculate_dm_sparse 110 9.5 0.001 0.001 3.115 3.154 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.024 3.031 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.876 2.877 wfi_extrapolate 11 7.9 0.001 0.001 2.853 2.853 density_rs2pw 110 9.6 0.004 0.004 2.677 2.853 make_images_data 4110 15.4 0.045 0.049 2.273 2.761 hybrid_alltoall_any 4261 16.3 0.109 0.383 2.029 2.756 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.675 2.685 cp_fm_diag_elpa_base 48 14.0 2.634 2.653 2.673 2.683 fft_wrap_pw1pw2_140 451 12.1 0.127 0.130 2.607 2.616 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.560 2.605 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.411 2.466 grid_collocate_task_list 110 9.6 2.222 2.424 2.222 2.424 multiply_cannon_metrocomm4 14385 15.4 0.048 0.051 0.882 2.376 fft3d_ps 1111 13.6 1.087 1.098 2.334 2.348 cp_fm_cholesky_invert 11 10.9 2.325 2.336 2.325 2.336 acc_transpose_blocks 16440 15.4 0.076 0.078 2.156 2.267 mp_irecv_dv 48980 15.7 0.806 2.243 0.806 2.243 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.066 2.069 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.056 2.069 mp_alltoall_d11v 2046 13.8 1.804 2.057 1.804 2.057 mp_sum_l 6594 12.7 1.435 2.015 1.435 2.015 potential_pw2rs 110 12.3 0.010 0.010 1.951 1.955 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.636 1.654 dbcsr_complete_redistribute 325 12.2 0.305 0.339 1.328 1.632 build_core_hamiltonian_matrix_ 11 4.9 0.006 0.047 1.374 1.494 mp_allgather_i34 2055 14.4 0.473 1.476 0.473 1.476 transfer_rs2pw 451 10.6 0.005 0.006 1.224 1.408 acc_transpose_blocks_kernels 16440 16.4 0.216 0.222 1.359 1.406 cp_fm_cholesky_decompose 22 10.9 1.308 1.339 1.308 1.339 mp_waitany 17072 13.8 1.117 1.313 1.117 1.313 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.262 1.274 jit_kernel_multiply 6 16.6 0.381 1.265 0.381 1.265 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.138 1.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.531000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.909091, yerr=7.128108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 746.135552E+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 3480 77279. 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 0.021 0.042 65.125 65.126 qs_mol_dyn_low 1 2.0 0.003 0.003 64.787 64.811 qs_forces 11 3.9 0.003 0.003 64.717 64.719 qs_energies 11 4.9 0.001 0.002 61.320 61.324 scf_env_do_scf 11 5.9 0.000 0.001 52.173 52.178 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.701 42.701 velocity_verlet 10 3.0 0.001 0.002 35.061 35.063 dbcsr_multiply_generic 2055 12.4 0.119 0.124 31.762 31.980 qs_scf_new_mos 99 7.5 0.001 0.001 28.345 28.455 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.344 28.454 ot_scf_mini 99 9.5 0.002 0.003 26.646 26.748 multiply_cannon 2055 13.4 0.238 0.258 24.485 25.327 multiply_cannon_loop 2055 14.4 1.367 1.479 23.038 23.758 ot_mini 99 10.5 0.001 0.001 15.267 15.398 multiply_cannon_multrec 24660 15.4 4.150 7.157 13.855 15.259 rebuild_ks_matrix 110 8.3 0.000 0.000 11.940 12.047 qs_ks_build_kohn_sham_matrix 110 9.3 0.025 0.053 11.939 12.047 qs_ot_get_derivative 99 11.5 0.001 0.001 11.046 11.152 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.554 10.654 dbcsr_mm_accdrv_process 52304 16.0 8.118 9.594 9.549 10.648 init_scf_loop 11 6.9 0.000 0.000 9.429 9.430 prepare_preconditioner 11 7.9 0.000 0.000 7.606 7.634 make_preconditioner 11 8.9 0.000 0.000 7.606 7.634 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.445 7.265 mp_waitall_1 121746 16.5 4.375 6.493 4.375 6.493 qs_ot_get_p 110 10.4 0.001 0.001 6.299 6.456 init_scf_run 11 5.9 0.000 0.001 6.414 6.414 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.414 6.414 sum_up_and_integrate 110 10.3 0.001 0.002 6.121 6.136 integrate_v_rspace 110 11.3 0.003 0.003 6.095 6.110 make_m2s 4110 13.4 0.060 0.062 5.489 5.875 make_images 4110 14.4 0.574 0.696 5.348 5.729 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.603 5.613 calculate_rho_elec 110 8.6 0.077 0.081 5.603 5.613 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.293 4.314 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.098 4.186 apply_single 110 13.6 0.000 0.000 4.098 4.185 ot_diis_step 99 11.5 0.011 0.011 4.177 4.178 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.719 3.720 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.637 3.695 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.492 3.494 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.414 3.476 grid_integrate_task_list 110 12.3 3.275 3.411 3.275 3.411 calculate_first_density_matrix 1 7.0 0.000 0.000 3.363 3.365 fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.203 3.228 multiply_cannon_metrocomm3 24660 15.4 0.037 0.039 1.430 3.171 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.110 3.119 cp_fm_diag_elpa_base 48 14.0 3.041 3.066 3.106 3.117 make_images_data 4110 15.4 0.048 0.052 2.700 3.105 hybrid_alltoall_any 4261 16.3 0.122 0.460 2.363 3.096 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.058 3.087 calculate_dm_sparse 110 9.5 0.001 0.001 3.026 3.074 wfi_extrapolate 11 7.9 0.001 0.001 2.952 2.952 cp_fm_upper_to_full 70 14.2 2.072 2.921 2.072 2.921 dbcsr_complete_redistribute 325 12.2 0.382 0.437 2.204 2.894 density_rs2pw 110 9.6 0.004 0.004 2.736 2.876 fft_wrap_pw1pw2_140 451 12.1 0.145 0.147 2.722 2.751 acc_transpose_blocks 24660 15.4 0.108 0.113 2.389 2.613 multiply_cannon_sync_h2d 24660 15.4 2.372 2.549 2.372 2.549 cp_fm_cholesky_invert 11 10.9 2.489 2.499 2.489 2.499 fft3d_ps 1111 13.6 1.125 1.165 2.473 2.488 grid_collocate_task_list 110 9.6 2.265 2.424 2.265 2.424 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.623 2.305 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.242 2.243 mp_alltoall_d11v 2046 13.8 1.895 2.095 1.895 2.095 potential_pw2rs 110 12.3 0.012 0.013 1.947 1.951 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.806 1.838 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.152 1.814 jit_kernel_multiply 8 15.8 1.086 1.806 1.086 1.806 mp_alltoall_i22 605 13.7 1.032 1.743 1.032 1.743 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.718 mp_sum_l 6594 12.7 1.100 1.703 1.100 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.631 1.641 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.581 1.601 acc_transpose_blocks_sync 73980 16.4 1.355 1.570 1.355 1.570 multiply_cannon_metrocomm4 20550 15.4 0.058 0.062 0.857 1.475 cp_fm_cholesky_decompose 22 10.9 1.373 1.426 1.373 1.426 mp_irecv_dv 62702 16.1 0.753 1.393 0.753 1.393 transfer_rs2pw 451 10.6 0.005 0.006 1.199 1.344 mp_allgather_i34 2055 14.4 0.533 1.328 0.533 1.328 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.126000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=699.090909, yerr=10.058507 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 865.148928E+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 258767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3480 77277. 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 0.019 0.046 58.518 58.518 qs_mol_dyn_low 1 2.0 0.003 0.004 58.157 58.170 qs_forces 11 3.9 0.003 0.003 57.973 57.975 qs_energies 11 4.9 0.002 0.002 54.248 54.256 scf_env_do_scf 11 5.9 0.000 0.001 45.026 45.027 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 37.296 37.297 velocity_verlet 10 3.0 0.053 0.121 31.363 31.366 dbcsr_multiply_generic 2055 12.4 0.108 0.111 25.229 25.398 qs_scf_new_mos 99 7.5 0.001 0.001 22.694 22.760 qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.694 22.759 ot_scf_mini 99 9.5 0.002 0.002 21.412 21.460 multiply_cannon 2055 13.4 0.239 0.252 19.168 20.416 multiply_cannon_loop 2055 14.4 0.606 0.616 17.815 18.109 rebuild_ks_matrix 110 8.3 0.000 0.000 11.983 12.025 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.982 12.024 ot_mini 99 10.5 0.001 0.001 11.649 11.691 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.681 10.718 multiply_cannon_multrec 8220 15.4 3.210 4.440 8.205 9.375 mp_waitall_1 103326 16.6 6.301 8.265 6.301 8.265 qs_ot_get_derivative 99 11.5 0.001 0.001 7.843 7.888 init_scf_loop 11 6.9 0.000 0.000 7.668 7.669 sum_up_and_integrate 110 10.3 0.001 0.002 6.234 6.246 integrate_v_rspace 110 11.3 0.003 0.003 6.207 6.218 init_scf_run 11 5.9 0.000 0.001 6.082 6.082 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.082 6.082 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.898 5.913 calculate_rho_elec 110 8.6 0.115 0.116 5.898 5.913 dbcsr_mm_accdrv_process 17442 15.9 3.350 4.599 4.854 5.843 qs_ot_get_p 110 10.4 0.008 0.018 5.733 5.801 prepare_preconditioner 11 7.9 0.000 0.000 5.712 5.718 make_preconditioner 11 8.9 0.000 0.000 5.712 5.718 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.307 5.387 make_m2s 4110 13.4 0.038 0.039 4.512 4.770 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.161 4.732 make_images 4110 14.4 0.647 0.704 4.382 4.638 qs_ot_p2m_diag 48 11.0 0.081 0.084 4.118 4.122 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.824 3.856 apply_single 110 13.6 0.000 0.000 3.824 3.856 ot_diis_step 99 11.5 0.012 0.014 3.778 3.778 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.746 3.747 grid_integrate_task_list 110 12.3 3.377 3.550 3.377 3.550 fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.532 3.541 calculate_first_density_matrix 1 7.0 0.000 0.000 3.326 3.327 calculate_dm_sparse 110 9.5 0.001 0.001 3.162 3.201 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.117 3.125 cp_fm_diag_elpa_base 48 14.0 3.059 3.085 3.114 3.123 density_rs2pw 110 9.6 0.004 0.004 2.899 3.063 fft_wrap_pw1pw2_140 451 12.1 0.193 0.196 2.985 3.002 make_images_data 4110 15.4 0.041 0.047 2.390 2.828 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.815 2.817 cp_fm_cholesky_invert 11 10.9 2.754 2.763 2.754 2.763 hybrid_alltoall_any 4261 16.3 0.202 0.870 2.305 2.706 fft3d_ps 1111 13.6 1.281 1.302 2.690 2.699 qs_energies_init_hamiltonians 11 5.9 0.003 0.007 2.685 2.686 wfi_extrapolate 11 7.9 0.001 0.001 2.656 2.656 grid_collocate_task_list 110 9.6 2.363 2.528 2.363 2.528 multiply_cannon_sync_h2d 8220 15.4 2.353 2.513 2.353 2.513 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.474 2.500 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.356 2.373 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.095 2.123 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.103 2.113 mp_alltoall_d11v 2046 13.8 1.848 2.058 1.848 2.058 acc_transpose_blocks 8220 15.4 0.039 0.040 1.960 2.011 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.790 2.011 potential_pw2rs 110 12.3 0.015 0.015 1.997 2.005 jit_kernel_multiply 8 15.7 1.188 1.804 1.188 1.804 dbcsr_complete_redistribute 325 12.2 0.541 0.569 1.665 1.778 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.635 1.641 mp_allgather_i34 2055 14.4 0.509 1.626 0.509 1.626 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.507 1.622 cp_fm_cholesky_decompose 22 10.9 1.528 1.557 1.528 1.557 transfer_rs2pw 451 10.6 0.005 0.006 1.224 1.390 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.470 1.331 qs_create_task_list 11 7.9 0.000 0.000 1.221 1.321 generate_qs_task_list 11 8.9 0.374 0.443 1.221 1.321 copy_dbcsr_to_fm 151 11.3 0.002 0.003 1.265 1.290 mp_irecv_dv 24056 15.7 0.444 1.282 0.444 1.282 acc_transpose_blocks_kernels 8220 16.4 0.114 0.116 1.239 1.276 mp_waitany 9240 13.8 1.078 1.255 1.078 1.255 mp_alltoall_z22v 1111 15.6 1.177 1.195 1.177 1.195 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.518000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=816.272727, yerr=13.273973 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 1.356632E+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 3469 77990. 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 0.031 0.049 79.848 79.848 qs_mol_dyn_low 1 2.0 0.003 0.003 79.338 79.358 qs_forces 11 3.9 0.003 0.003 79.248 79.250 qs_energies 11 4.9 0.002 0.003 75.134 75.137 scf_env_do_scf 11 5.9 0.000 0.001 64.363 64.363 velocity_verlet 10 3.0 0.002 0.002 47.963 47.971 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.842 43.843 dbcsr_multiply_generic 2055 12.4 0.129 0.144 30.561 30.671 qs_scf_new_mos 99 7.5 0.001 0.001 26.878 26.911 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.877 26.911 ot_scf_mini 99 9.5 0.002 0.002 25.090 25.118 multiply_cannon 2055 13.4 0.331 0.358 23.481 24.243 multiply_cannon_loop 2055 14.4 0.831 0.849 21.691 21.985 init_scf_loop 11 6.9 0.000 0.000 20.447 20.448 prepare_preconditioner 11 7.9 0.000 0.000 18.236 18.243 make_preconditioner 11 8.9 0.000 0.000 18.236 18.243 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.401 17.747 ot_mini 99 10.5 0.001 0.001 14.369 14.398 rebuild_ks_matrix 110 8.3 0.000 0.001 13.650 13.687 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.650 13.687 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.408 12.442 cp_fm_upper_to_full 70 14.2 8.213 11.672 8.213 11.672 multiply_cannon_multrec 8220 15.4 4.154 4.242 10.170 10.434 qs_ot_get_derivative 99 11.5 0.001 0.001 9.799 9.828 mp_waitall_1 84994 16.7 7.600 8.572 7.600 8.572 dbcsr_complete_redistribute 325 12.2 0.950 0.971 5.426 7.489 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.861 6.903 calculate_rho_elec 110 8.6 0.227 0.227 6.860 6.903 sum_up_and_integrate 110 10.3 0.002 0.002 6.610 6.623 integrate_v_rspace 110 11.3 0.004 0.004 6.582 6.595 copy_fm_to_dbcsr 174 11.2 0.001 0.001 4.400 6.459 init_scf_run 11 5.9 0.000 0.001 6.435 6.436 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.435 6.435 dbcsr_mm_accdrv_process 11614 15.7 3.962 4.396 5.867 6.191 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.819 5.857 make_m2s 4110 13.4 0.043 0.044 5.375 5.851 make_images 4110 14.4 0.883 0.937 5.186 5.661 mp_alltoall_i22 605 13.7 3.455 5.536 3.455 5.536 qs_ot_get_p 110 10.4 0.002 0.002 5.430 5.465 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.966 5.411 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.700 5.181 apply_single 110 13.6 0.000 0.000 4.700 5.181 ot_diis_step 99 11.5 0.015 0.015 4.554 4.556 fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.512 4.521 fft_wrap_pw1pw2_140 451 12.1 0.363 0.364 3.938 3.954 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.835 3.843 calculate_dm_sparse 110 9.5 0.001 0.001 3.788 3.814 cp_fm_cholesky_invert 11 10.9 3.738 3.747 3.738 3.747 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.303 3.745 qs_energies_init_hamiltonians 11 5.9 0.029 0.054 3.741 3.743 grid_integrate_task_list 110 12.3 3.671 3.730 3.671 3.730 hybrid_alltoall_any 4261 16.3 0.262 0.566 2.794 3.536 make_images_data 4110 15.4 0.044 0.047 2.792 3.416 fft3d_ps 1111 13.6 1.837 1.873 3.373 3.385 density_rs2pw 110 9.6 0.004 0.004 3.334 3.341 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.317 3.318 wfi_extrapolate 11 7.9 0.001 0.001 3.235 3.235 multiply_cannon_sync_h2d 8220 15.4 3.112 3.142 3.112 3.142 calculate_first_density_matrix 1 7.0 0.000 0.000 3.088 3.090 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.059 3.060 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.713 2.714 cp_fm_diag_elpa_base 48 14.0 2.412 2.490 2.711 2.712 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.654 2.670 grid_collocate_task_list 110 9.6 2.660 2.667 2.660 2.667 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.509 2.533 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.302 2.317 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.211 2.281 acc_transpose_blocks 8220 15.4 0.041 0.041 2.240 2.277 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.188 jit_kernel_multiply 10 15.2 1.710 2.188 1.710 2.188 potential_pw2rs 110 12.3 0.021 0.021 2.151 2.154 mp_alltoall_d11v 2046 13.8 2.062 2.122 2.062 2.122 qs_create_task_list 11 7.9 0.000 0.000 1.894 1.942 generate_qs_task_list 11 8.9 0.733 0.792 1.894 1.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.843 1.846 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.752 1.819 cp_fm_cholesky_decompose 22 10.9 1.742 1.778 1.742 1.778 qs_ot_get_orbitals 99 10.5 0.000 0.000 1.615 1.621 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=79.848000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.909091, yerr=48.061428 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 631.390208E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456715E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459031E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762421624 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4014 67118. MP_Allreduce 11097 796. MP_Sync 86 MP_Alltoall 2210 2528380. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.097 0.152 207.074 207.077 qs_mol_dyn_low 1 2.0 0.010 0.026 206.094 206.106 qs_forces 11 3.9 0.005 0.005 205.676 205.680 qs_energies 11 4.9 0.003 0.008 200.074 200.089 scf_env_do_scf 11 5.9 0.001 0.001 182.343 182.360 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 163.279 163.281 dbcsr_multiply_generic 2485 12.5 0.176 0.180 126.849 127.694 qs_scf_new_mos 116 7.6 0.001 0.001 124.237 124.671 qs_scf_loop_do_ot 116 8.6 0.001 0.001 124.237 124.671 velocity_verlet 10 3.0 0.125 0.305 121.138 121.145 ot_scf_mini 116 9.6 0.003 0.003 117.502 117.834 multiply_cannon 2485 13.5 0.236 0.247 102.450 104.895 multiply_cannon_loop 2485 14.5 2.364 2.424 100.266 102.689 ot_mini 116 10.6 0.001 0.001 66.808 67.085 multiply_cannon_multrec 59640 15.5 31.638 33.930 41.734 43.528 qs_ot_get_derivative 116 11.6 0.001 0.001 42.162 42.502 rebuild_ks_matrix 127 8.3 0.001 0.001 33.746 34.144 qs_ks_build_kohn_sham_matrix 127 9.3 0.021 0.068 33.746 34.143 mp_waitall_1 264810 16.5 29.430 31.966 29.430 31.966 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.343 30.687 qs_ot_get_p 127 10.4 0.005 0.020 28.666 28.986 multiply_cannon_sync_h2d 59640 15.5 26.172 28.344 26.172 28.344 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.255 25.153 apply_single 127 13.6 0.001 0.001 24.255 25.152 ot_diis_step 116 11.6 0.007 0.008 24.425 24.426 qs_ot_p2m_diag 82 11.4 0.078 0.090 21.954 22.036 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 20.109 20.331 cp_dbcsr_syevd 82 12.4 0.005 0.005 19.213 19.213 init_scf_loop 11 6.9 0.000 0.000 18.984 18.985 multiply_cannon_metrocomm3 59640 15.5 0.117 0.122 16.414 18.081 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.180 16.215 cp_fm_diag_elpa_base 82 14.4 16.130 16.166 16.173 16.207 make_m2s 4970 13.5 0.104 0.111 13.949 14.387 make_images 4970 14.5 0.397 0.418 13.765 14.209 prepare_preconditioner 11 7.9 0.000 0.000 14.062 14.098 make_preconditioner 11 8.9 0.000 0.000 14.062 14.098 sum_up_and_integrate 127 10.3 0.002 0.005 13.805 13.819 integrate_v_rspace 127 11.3 0.004 0.004 13.746 13.763 init_scf_run 11 5.9 0.000 0.001 13.576 13.577 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.576 13.577 make_full_inverse_cholesky 11 9.9 0.000 0.000 13.303 13.433 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.698 12.823 calculate_rho_elec 127 8.7 0.045 0.063 12.698 12.822 mp_sum_l 7884 12.9 9.211 10.938 9.211 10.938 dbcsr_mm_accdrv_process 123452 16.2 4.701 4.893 9.672 10.425 calculate_dm_sparse 127 9.5 0.001 0.001 9.058 9.220 wfi_extrapolate 11 7.9 0.023 0.176 9.072 9.072 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.602 8.780 qs_ot_get_orbitals 116 10.6 0.001 0.001 8.031 8.147 cp_fm_cholesky_invert 11 10.9 7.943 7.961 7.943 7.961 multiply_cannon_metrocomm1 59640 15.5 0.091 0.095 6.367 7.777 make_images_data 4970 15.5 0.065 0.071 6.805 7.745 grid_integrate_task_list 127 12.3 6.996 7.374 6.996 7.374 hybrid_alltoall_any 5155 16.4 0.292 2.242 5.954 7.129 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.049 7.063 density_rs2pw 127 9.7 0.005 0.006 6.386 6.930 fft_wrap_pw1pw2 1281 11.7 0.018 0.024 6.531 6.803 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.082 6.250 fft_wrap_pw1pw2_140 519 12.2 0.232 0.246 5.592 5.781 mp_alltoall_d11v 2401 14.1 4.510 5.583 4.510 5.583 fft3d_ps 1281 13.7 2.084 2.593 5.361 5.573 grid_collocate_task_list 127 9.7 4.793 5.185 4.793 5.185 potential_pw2rs 127 12.3 0.009 0.010 4.363 4.396 calculate_first_density_matrix 1 7.0 0.000 0.001 4.317 4.327 acc_transpose_blocks 59640 15.5 0.280 0.297 4.033 4.214 mp_sum_d 4458 12.1 3.486 4.189 3.486 4.189 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.077000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.636364, yerr=7.388846 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 849.707008E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834845264 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4009 67655. MP_Allreduce 11083 960. MP_Sync 87 MP_Alltoall 1969 4918133. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.053 0.165 183.384 183.385 qs_mol_dyn_low 1 2.0 0.003 0.008 182.081 182.162 qs_forces 11 3.9 0.004 0.005 181.945 181.947 qs_energies 11 4.9 0.023 0.026 175.204 175.217 scf_env_do_scf 11 5.9 0.001 0.001 158.029 158.046 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 131.929 131.931 velocity_verlet 10 3.0 0.026 0.062 112.115 112.117 dbcsr_multiply_generic 2507 12.6 0.188 0.194 97.395 98.773 qs_scf_new_mos 117 7.6 0.001 0.001 94.022 94.569 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.021 94.568 ot_scf_mini 117 9.6 0.004 0.004 89.222 89.839 multiply_cannon 2507 13.6 0.504 0.564 77.443 82.052 multiply_cannon_loop 2507 14.6 1.564 1.628 74.523 77.497 ot_mini 117 10.6 0.001 0.001 50.203 50.819 mp_waitall_1 214728 16.6 24.163 37.813 24.163 37.813 multiply_cannon_multrec 30084 15.6 20.698 24.895 31.904 36.588 rebuild_ks_matrix 128 8.3 0.001 0.001 32.100 32.737 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 32.099 32.736 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.887 29.472 qs_ot_get_derivative 117 11.6 0.001 0.002 28.212 28.831 multiply_cannon_metrocomm3 30084 15.6 0.095 0.100 15.934 28.819 init_scf_loop 11 6.9 0.000 0.000 26.005 26.006 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.103 23.379 apply_single 128 13.6 0.001 0.001 22.103 23.378 qs_ot_get_p 128 10.4 0.001 0.002 21.205 21.887 ot_diis_step 117 11.6 0.014 0.015 21.810 21.812 prepare_preconditioner 11 7.9 0.000 0.000 21.677 21.740 make_preconditioner 11 8.9 0.000 0.000 21.677 21.740 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.541 20.944 multiply_cannon_sync_h2d 30084 15.6 17.784 19.772 17.784 19.772 qs_ot_p2m_diag 83 11.4 0.188 0.217 16.353 16.390 make_m2s 5014 13.6 0.087 0.091 13.997 15.226 cp_dbcsr_syevd 83 12.4 0.006 0.006 15.153 15.153 make_images 5014 14.6 1.167 1.374 13.781 15.009 sum_up_and_integrate 128 10.3 0.002 0.004 13.681 13.712 integrate_v_rspace 128 11.3 0.003 0.004 13.621 13.653 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.844 12.888 calculate_rho_elec 128 8.7 0.088 0.106 12.843 12.887 init_scf_run 11 5.9 0.000 0.001 12.254 12.256 scf_env_initial_rho_setup 11 6.9 0.021 0.023 12.254 12.256 cp_fm_cholesky_invert 11 10.9 11.903 11.939 11.903 11.939 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.752 11.787 cp_fm_diag_elpa_base 83 14.4 11.577 11.624 11.742 11.772 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.123 11.552 dbcsr_mm_accdrv_process 62242 16.2 5.896 6.792 10.651 11.205 multiply_cannon_metrocomm4 27577 15.6 0.106 0.121 3.949 10.773 mp_irecv_dv 69486 16.3 3.736 10.362 3.736 10.362 make_images_data 5014 15.6 0.066 0.076 8.229 9.784 hybrid_alltoall_any 5200 16.5 0.350 1.576 7.059 9.115 wfi_extrapolate 11 7.9 0.001 0.001 8.150 8.151 grid_integrate_task_list 128 12.3 7.186 7.477 7.186 7.477 fft_wrap_pw1pw2 1291 11.7 0.019 0.024 7.330 7.406 calculate_dm_sparse 128 9.5 0.001 0.001 6.909 7.062 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.254 7.049 density_rs2pw 128 9.7 0.006 0.006 6.471 6.904 fft_wrap_pw1pw2_140 523 12.2 0.249 0.259 6.438 6.505 mp_sum_l 7950 12.9 4.254 6.424 4.254 6.424 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.363 6.372 fft3d_ps 1291 13.7 2.764 2.933 5.786 5.839 cp_fm_cholesky_decompose 22 10.9 5.619 5.699 5.619 5.699 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.322 5.498 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.397 5.466 grid_collocate_task_list 128 9.7 5.002 5.454 5.002 5.454 mp_alltoall_d11v 2415 14.1 4.591 5.050 4.591 5.050 mp_allgather_i34 2507 14.6 1.437 4.432 1.437 4.432 potential_pw2rs 128 12.3 0.014 0.015 4.184 4.201 dbcsr_complete_redistribute 395 12.7 0.743 0.883 3.312 4.007 mp_sum_d 4474 12.1 2.636 3.997 2.636 3.997 calculate_first_density_matrix 1 7.0 0.000 0.000 3.896 3.899 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.627 3.687 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=183.385000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=810.181818, yerr=1.526623 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.031766E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+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 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4031 67287. MP_Allreduce 11137 997. MP_Sync 87 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 169.221 169.221 qs_mol_dyn_low 1 2.0 0.003 0.003 168.738 168.751 qs_forces 11 3.9 0.004 0.005 168.654 168.655 qs_energies 11 4.9 0.002 0.002 162.150 162.158 scf_env_do_scf 11 5.9 0.001 0.001 145.841 145.842 scf_env_do_scf_inner_loop 118 6.6 0.005 0.020 117.030 117.030 velocity_verlet 10 3.0 0.001 0.002 106.223 106.225 dbcsr_multiply_generic 2527 12.6 0.186 0.190 83.299 84.509 qs_scf_new_mos 118 7.6 0.001 0.001 80.383 80.755 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.382 80.754 ot_scf_mini 118 9.6 0.003 0.004 76.173 76.575 multiply_cannon 2527 13.6 0.512 0.531 63.609 67.944 multiply_cannon_loop 2527 14.6 1.141 1.206 60.946 63.693 ot_mini 118 10.6 0.001 0.001 43.039 43.431 mp_waitall_1 171878 16.6 25.004 34.005 25.004 34.005 rebuild_ks_matrix 129 8.3 0.001 0.001 30.273 30.840 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 30.272 30.839 init_scf_loop 11 6.9 0.000 0.000 28.710 28.710 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.344 27.857 multiply_cannon_multrec 20216 15.6 13.089 16.146 23.477 26.592 multiply_cannon_metrocomm3 20216 15.6 0.060 0.065 15.655 24.701 prepare_preconditioner 11 7.9 0.000 0.000 24.602 24.649 make_preconditioner 11 8.9 0.000 0.000 24.602 24.649 qs_ot_get_derivative 118 11.6 0.001 0.002 23.231 23.627 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.632 23.580 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.830 20.874 apply_single 129 13.6 0.001 0.001 19.829 20.873 ot_diis_step 118 11.6 0.018 0.019 19.698 19.698 qs_ot_get_p 129 10.4 0.007 0.048 18.594 19.068 make_m2s 5054 13.6 0.079 0.084 14.645 15.462 multiply_cannon_sync_h2d 20216 15.6 13.678 15.420 13.678 15.420 make_images 5054 14.6 1.144 1.229 14.409 15.228 qs_ot_p2m_diag 83 11.4 0.265 0.273 14.215 14.221 sum_up_and_integrate 129 10.3 0.002 0.003 13.672 13.696 integrate_v_rspace 129 11.3 0.003 0.004 13.612 13.638 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.169 13.170 qs_rho_update_rho_low 129 7.7 0.001 0.001 12.948 12.982 calculate_rho_elec 129 8.7 0.133 0.147 12.948 12.981 cp_fm_cholesky_invert 11 10.9 11.742 11.762 11.742 11.762 init_scf_run 11 5.9 0.000 0.001 11.309 11.310 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.309 11.310 dbcsr_mm_accdrv_process 41830 16.2 6.460 7.077 9.841 10.019 make_images_data 5054 15.6 0.062 0.070 8.742 9.930 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.815 9.839 cp_fm_diag_elpa_base 83 14.4 9.570 9.642 9.812 9.836 multiply_cannon_metrocomm4 17689 15.6 0.066 0.076 3.575 9.607 mp_irecv_dv 50625 16.2 3.441 9.335 3.441 9.335 hybrid_alltoall_any 5240 16.5 0.456 2.088 7.618 9.290 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.941 9.220 grid_integrate_task_list 129 12.3 7.390 7.746 7.390 7.746 fft_wrap_pw1pw2 1301 11.7 0.019 0.025 7.495 7.594 wfi_extrapolate 11 7.9 0.001 0.001 7.312 7.312 density_rs2pw 129 9.7 0.005 0.006 6.354 6.850 fft_wrap_pw1pw2_140 527 12.2 0.286 0.294 6.616 6.729 calculate_dm_sparse 129 9.5 0.001 0.001 6.339 6.420 cp_fm_cholesky_decompose 22 10.9 5.885 5.946 5.885 5.946 fft3d_ps 1301 13.7 2.779 3.000 5.789 5.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.851 5.856 dbcsr_complete_redistribute 395 12.7 1.040 1.106 4.416 5.600 grid_collocate_task_list 129 9.7 5.197 5.554 5.197 5.554 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.730 5.437 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.923 5.097 mp_alltoall_d11v 2423 14.1 4.580 5.028 4.580 5.028 cp_fm_upper_to_full 105 14.8 3.922 4.905 3.922 4.905 mp_sum_l 8010 12.9 3.197 4.671 3.197 4.671 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.222 4.388 potential_pw2rs 129 12.3 0.020 0.022 4.073 4.084 mp_allgather_i34 2527 14.6 1.139 4.055 1.139 4.055 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.992 4.036 calculate_first_density_matrix 1 7.0 0.000 0.000 3.811 3.815 qs_energies_init_hamiltonians 11 5.9 0.002 0.013 3.755 3.756 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.442 3.496 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=169.221000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=980.727273, yerr=4.574453 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/18/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 4.320339E+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 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.108894E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 67627. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496376. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.108 180.159 180.165 qs_mol_dyn_low 1 2.0 0.046 0.183 178.698 178.711 qs_forces 11 3.9 0.013 0.017 178.370 178.396 qs_energies 11 4.9 0.004 0.022 171.198 171.233 scf_env_do_scf 11 5.9 0.002 0.013 153.676 153.696 scf_env_do_scf_inner_loop 116 6.6 0.018 0.079 116.440 116.443 velocity_verlet 10 3.0 0.018 0.067 115.418 115.434 dbcsr_multiply_generic 2485 12.5 0.197 0.209 81.114 81.803 qs_scf_new_mos 116 7.6 0.001 0.001 80.834 81.168 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.833 81.167 ot_scf_mini 116 9.6 0.006 0.026 76.286 76.620 multiply_cannon 2485 13.5 0.545 0.600 56.064 59.133 multiply_cannon_loop 2485 14.5 1.770 1.929 52.487 54.158 ot_mini 116 10.6 0.001 0.001 43.132 43.479 init_scf_loop 11 6.9 0.001 0.005 37.098 37.099 prepare_preconditioner 11 7.9 0.000 0.000 32.965 33.001 make_preconditioner 11 8.9 0.002 0.015 32.965 33.001 multiply_cannon_multrec 29820 15.5 13.329 18.916 26.486 31.761 make_full_inverse_cholesky 11 9.9 0.017 0.023 28.201 31.748 rebuild_ks_matrix 127 8.3 0.001 0.001 29.169 29.446 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 29.168 29.445 mp_waitall_1 146592 16.7 17.582 27.694 17.582 27.694 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.283 26.535 qs_ot_get_derivative 116 11.6 0.001 0.002 23.414 23.751 make_m2s 4970 13.5 0.093 0.099 20.537 21.487 make_images 4970 14.5 1.986 2.220 20.229 21.180 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.210 19.773 apply_single 127 13.6 0.001 0.001 19.210 19.772 qs_ot_get_p 127 10.4 0.010 0.017 19.344 19.737 ot_diis_step 116 11.6 0.017 0.018 19.598 19.600 qs_ot_p2m_diag 82 11.4 0.339 0.385 15.151 15.203 multiply_cannon_metrocomm3 29820 15.5 0.049 0.052 6.628 15.181 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.770 13.771 sum_up_and_integrate 127 10.3 0.002 0.003 13.622 13.649 integrate_v_rspace 127 11.3 0.003 0.004 13.562 13.592 dbcsr_mm_accdrv_process 61748 16.2 8.543 9.229 12.729 13.261 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.190 13.225 calculate_rho_elec 127 8.7 0.173 0.189 13.189 13.225 make_images_data 4970 15.5 0.064 0.070 11.000 12.452 cp_fm_upper_to_full 104 14.8 8.731 12.407 8.731 12.407 cp_fm_cholesky_invert 11 10.9 12.134 12.155 12.134 12.155 hybrid_alltoall_any 5155 16.4 0.527 2.203 10.025 11.695 init_scf_run 11 5.9 0.000 0.001 11.350 11.351 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.350 11.351 multiply_cannon_sync_h2d 29820 15.5 10.416 11.111 10.416 11.111 dbcsr_complete_redistribute 393 12.7 1.429 1.522 7.792 10.593 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.398 10.420 cp_fm_diag_elpa_base 82 14.4 9.910 10.063 10.391 10.407 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.838 10.081 copy_fm_to_dbcsr 208 11.6 0.001 0.002 6.345 9.122 grid_integrate_task_list 127 12.3 7.485 7.876 7.485 7.876 fft_wrap_pw1pw2 1281 11.7 0.018 0.023 7.763 7.830 wfi_extrapolate 11 7.9 0.001 0.001 7.624 7.624 transfer_fm_to_dbcsr 11 9.9 0.002 0.007 4.740 7.457 multiply_cannon_metrocomm4 24850 15.5 0.078 0.088 2.833 7.392 mp_irecv_dv 75445 16.2 2.678 7.110 2.678 7.110 mp_alltoall_i22 712 14.1 4.250 7.036 4.250 7.036 fft_wrap_pw1pw2_140 519 12.2 0.321 0.327 6.855 6.942 calculate_dm_sparse 127 9.5 0.001 0.001 6.519 6.616 density_rs2pw 127 9.7 0.005 0.008 6.262 6.599 cp_fm_cholesky_decompose 22 10.9 6.064 6.114 6.064 6.114 fft3d_ps 1281 13.7 2.918 2.975 5.970 6.027 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.965 6.013 mp_alltoall_d11v 2401 14.1 5.145 5.717 5.145 5.717 grid_collocate_task_list 127 9.7 5.246 5.617 5.246 5.617 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.767 4.859 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.612 4.717 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.604 4.629 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.245 4.298 potential_pw2rs 127 12.3 0.021 0.022 3.970 3.981 mp_sum_l 7884 12.9 2.695 3.942 2.695 3.942 mp_allgather_i34 2485 14.5 1.676 3.724 1.676 3.724 dbcsr_special_finalize 12425 15.5 0.065 0.067 3.497 3.655 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=180.165000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1051.545455, yerr=12.153291 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/19/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 5.820059E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.433407E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108580288 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 759871. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4010 67626. MP_Allreduce 11085 1167. MP_Sync 86 MP_Alltoall 1700 18828189. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.061 167.335 167.335 qs_mol_dyn_low 1 2.0 0.003 0.004 166.169 166.200 qs_forces 11 3.9 0.004 0.004 165.881 165.887 qs_energies 11 4.9 0.002 0.003 158.402 158.411 scf_env_do_scf 11 5.9 0.001 0.001 140.296 140.306 scf_env_do_scf_inner_loop 116 6.6 0.008 0.022 109.101 109.102 velocity_verlet 10 3.0 0.193 0.196 106.708 106.712 dbcsr_multiply_generic 2485 12.5 0.183 0.190 73.326 73.763 qs_scf_new_mos 116 7.6 0.001 0.001 72.903 73.038 qs_scf_loop_do_ot 116 8.6 0.001 0.001 72.902 73.037 ot_scf_mini 116 9.6 0.003 0.003 68.505 68.637 multiply_cannon 2485 13.5 0.557 0.591 54.397 57.779 multiply_cannon_loop 2485 14.5 0.800 0.843 51.407 52.367 ot_mini 116 10.6 0.001 0.001 38.012 38.157 mp_waitall_1 124680 16.7 25.451 32.127 25.451 32.127 init_scf_loop 11 6.9 0.000 0.000 31.032 31.034 rebuild_ks_matrix 127 8.3 0.001 0.001 29.005 29.135 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 29.005 29.134 prepare_preconditioner 11 7.9 0.000 0.000 26.912 26.927 make_preconditioner 11 8.9 0.000 0.000 26.912 26.927 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.432 26.547 make_full_inverse_cholesky 11 9.9 0.022 0.029 25.027 25.286 multiply_cannon_multrec 9940 15.5 10.177 14.419 18.657 23.373 qs_ot_get_derivative 116 11.6 0.001 0.002 20.959 21.097 multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 13.118 20.844 qs_ot_get_p 127 10.4 0.011 0.021 17.799 17.920 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.166 17.322 apply_single 127 13.6 0.001 0.001 17.166 17.322 ot_diis_step 116 11.6 0.019 0.020 16.984 16.984 make_m2s 4970 13.5 0.064 0.067 15.021 15.885 make_images 4970 14.5 2.143 2.559 14.716 15.585 cp_fm_cholesky_invert 11 10.9 14.809 14.820 14.809 14.820 qs_ot_p2m_diag 82 11.4 0.489 0.495 13.999 14.014 sum_up_and_integrate 127 10.3 0.002 0.002 13.733 13.785 integrate_v_rspace 127 11.3 0.004 0.004 13.673 13.722 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.493 13.518 calculate_rho_elec 127 8.7 0.255 0.266 13.492 13.517 cp_dbcsr_syevd 82 12.4 0.005 0.006 12.820 12.821 multiply_cannon_sync_h2d 9940 15.5 10.594 11.285 10.594 11.285 init_scf_run 11 5.9 0.000 0.001 11.182 11.183 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.182 11.182 make_images_data 4970 15.5 0.055 0.066 8.722 9.999 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.858 9.868 cp_fm_diag_elpa_base 82 14.4 9.623 9.698 9.853 9.864 hybrid_alltoall_any 5155 16.4 0.839 3.761 8.497 9.845 dbcsr_mm_accdrv_process 20590 16.1 3.541 4.574 8.137 8.842 grid_integrate_task_list 127 12.3 7.707 8.158 7.707 8.158 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.054 8.144 fft_wrap_pw1pw2 1281 11.7 0.017 0.019 8.101 8.124 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.336 7.442 wfi_extrapolate 11 7.9 0.001 0.001 7.286 7.286 fft_wrap_pw1pw2_140 519 12.2 0.431 0.438 7.114 7.142 cp_fm_cholesky_decompose 22 10.9 6.566 6.638 6.566 6.638 calculate_dm_sparse 127 9.5 0.001 0.001 6.539 6.637 density_rs2pw 127 9.7 0.005 0.005 6.209 6.519 fft3d_ps 1281 13.7 3.097 3.211 6.084 6.111 grid_collocate_task_list 127 9.7 5.520 5.772 5.520 5.772 multiply_cannon_metrocomm4 7455 15.5 0.025 0.028 1.858 5.656 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.558 5.602 mp_irecv_dv 28618 15.9 1.818 5.560 1.818 5.560 dbcsr_complete_redistribute 393 12.7 2.003 2.049 5.175 5.512 mp_alltoall_d11v 2401 14.1 4.736 5.481 4.736 5.481 qs_energies_init_hamiltonians 11 5.9 0.005 0.013 5.361 5.361 mp_allgather_i34 2485 14.5 1.187 4.779 1.187 4.779 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.378 4.452 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.054 4.134 potential_pw2rs 127 12.3 0.026 0.027 3.955 3.963 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.608 3.939 calculate_first_density_matrix 1 7.0 0.000 0.000 3.655 3.657 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.613 3.653 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.541 3.636 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.270 3.594 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.473 3.489 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.335000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1341.636364, yerr=23.603824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456868864 0.0% 0.0% 100.0% flops 32 x 32 x 32 1971389988864 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992007581696 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753954734080 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 11613074706432 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176888320 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176888320 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911117062144 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.241596E+12 0.0% 0.0% 100.0% flops max/rank 11.787141E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806515136 0.0% 0.0% 100.0% number of processed stacks 1981760 0.0% 0.0% 100.0% average stack size 0.0 0.0 3434.6 marketing flops 145.659521E+12 ------------------------------------------------------------------------------- # multiplications 2533 max memory usage/rank 2.927456E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101320 MPI messages size (bytes): total size 1.145104E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.301851E+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 45808 35567697920 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592330608 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4072 67548. MP_Allreduce 11240 1499. MP_Sync 86 MP_Alltoall 1724 36993608. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.109 0.137 247.216 247.216 qs_mol_dyn_low 1 2.0 0.003 0.003 246.411 246.445 qs_forces 11 3.9 0.004 0.005 246.295 246.298 qs_energies 11 4.9 0.002 0.002 237.460 237.465 scf_env_do_scf 11 5.9 0.001 0.001 214.330 214.354 velocity_verlet 10 3.0 0.004 0.015 171.196 171.205 scf_env_do_scf_inner_loop 118 6.6 0.004 0.008 131.567 131.570 qs_scf_new_mos 118 7.6 0.001 0.001 88.421 88.499 qs_scf_loop_do_ot 118 8.6 0.001 0.001 88.420 88.498 dbcsr_multiply_generic 2533 12.6 0.234 0.265 84.070 84.637 ot_scf_mini 118 9.6 0.003 0.004 83.446 83.475 init_scf_loop 11 6.9 0.000 0.000 82.462 82.466 prepare_preconditioner 11 7.9 0.000 0.000 77.695 77.706 make_preconditioner 11 8.9 0.000 0.000 77.695 77.706 make_full_inverse_cholesky 11 9.9 0.037 0.039 61.600 74.896 multiply_cannon 2533 13.6 0.696 0.730 60.000 61.411 multiply_cannon_loop 2533 14.6 1.065 1.094 55.864 57.290 cp_fm_upper_to_full 104 14.8 34.035 48.447 34.035 48.447 ot_mini 118 10.6 0.001 0.001 45.087 45.135 rebuild_ks_matrix 129 8.3 0.001 0.001 33.944 33.989 qs_ks_build_kohn_sham_matrix 129 9.3 0.019 0.019 33.943 33.988 mp_waitall_1 104740 16.8 28.608 32.923 28.608 32.923 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.612 31.665 dbcsr_complete_redistribute 393 12.7 3.822 3.996 22.138 30.253 copy_fm_to_dbcsr 208 11.6 0.001 0.001 18.532 26.651 qs_ot_get_derivative 118 11.6 0.002 0.002 24.897 24.924 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 16.053 24.077 qs_ot_get_p 129 10.4 0.013 0.017 23.432 23.532 mp_alltoall_i22 716 14.1 13.827 22.107 13.827 22.107 make_m2s 5066 13.6 0.074 0.077 19.389 20.938 multiply_cannon_metrocomm3 10132 15.6 0.024 0.025 19.076 20.556 make_images 5066 14.6 3.102 3.300 18.906 20.455 ot_diis_step 118 11.6 0.022 0.022 20.154 20.155 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.478 19.616 apply_single 129 13.6 0.001 0.001 19.478 19.615 qs_ot_p2m_diag 82 11.4 0.868 0.874 19.234 19.263 multiply_cannon_multrec 10132 15.6 10.372 12.184 18.594 18.701 cp_fm_cholesky_invert 11 10.9 18.382 18.395 18.382 18.395 cp_dbcsr_syevd 82 12.4 0.006 0.006 17.465 17.467 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.996 16.042 calculate_rho_elec 129 8.7 0.487 0.488 15.996 16.041 sum_up_and_integrate 129 10.3 0.002 0.002 15.865 15.955 integrate_v_rspace 129 11.3 0.005 0.005 15.802 15.892 multiply_cannon_sync_h2d 10132 15.6 14.406 14.427 14.406 14.427 cp_fm_diag_elpa 82 13.4 0.000 0.000 14.306 14.307 cp_fm_diag_elpa_base 82 14.4 11.525 12.518 14.302 14.302 hybrid_alltoall_any 5251 16.5 1.315 3.056 10.969 13.201 make_images_data 5066 15.6 0.063 0.067 10.804 13.058 init_scf_run 11 5.9 0.000 0.001 12.820 12.821 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.820 12.820 fft_wrap_pw1pw2 1301 11.7 0.020 0.021 10.057 10.072 dbcsr_mm_accdrv_process 20950 16.1 4.287 6.282 7.968 9.822 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.574 9.593 fft_wrap_pw1pw2_140 527 12.2 0.830 0.831 8.897 8.917 wfi_extrapolate 11 7.9 0.001 0.001 8.826 8.826 grid_integrate_task_list 129 12.3 8.625 8.813 8.625 8.813 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.132 8.133 cp_fm_cholesky_decompose 22 10.9 7.430 7.480 7.430 7.480 mp_alltoall_d11v 2417 14.1 7.235 7.371 7.235 7.371 fft3d_ps 1301 13.7 4.014 4.028 7.348 7.361 calculate_dm_sparse 129 9.5 0.001 0.001 7.193 7.241 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.933 7.019 density_rs2pw 129 9.7 0.005 0.005 6.933 6.975 grid_collocate_task_list 129 9.7 6.463 6.537 6.463 6.537 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.240 6.458 qs_ot_get_derivative_taylor 42 13.0 0.001 0.001 5.120 5.536 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.967 5.175 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.898 4.971 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=247.216000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2616.545455, yerr=157.115108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 1.266262E+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 1033 290947. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 6347673. 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 0.061 0.287 104.365 104.367 qs_energies 1 2.0 0.001 0.005 103.465 103.512 ls_scf 1 3.0 0.002 0.014 101.888 101.936 dbcsr_multiply_generic 111 6.7 0.014 0.015 90.748 90.904 multiply_cannon 111 7.7 0.017 0.020 67.588 75.418 multiply_cannon_loop 111 8.7 0.228 0.242 64.106 72.156 ls_scf_main 1 4.0 0.001 0.034 52.379 52.380 density_matrix_trs4 2 5.0 0.002 0.008 46.796 46.921 ls_scf_init_scf 1 4.0 0.000 0.004 46.428 46.430 ls_scf_init_matrix_S 1 5.0 0.000 0.001 45.249 45.309 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 43.123 43.144 mp_waitall_1 11031 10.9 23.776 36.201 23.776 36.201 compute_matrix_preconditioner 1 6.0 0.000 0.001 19.017 19.022 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 6.366 18.248 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 10.049 17.401 multiply_cannon_multrec 2664 9.7 8.121 8.764 15.490 17.170 multiply_cannon_sync_h2d 2664 9.7 13.499 15.403 13.499 15.403 make_m2s 222 7.7 0.009 0.011 13.121 13.742 make_images 222 8.7 0.099 0.110 13.099 13.722 mp_sum_l 887 5.1 9.654 11.780 9.654 11.780 acc_transpose_blocks 2664 9.7 0.018 0.020 10.796 11.132 acc_transpose_blocks_kernels 2664 10.7 0.036 0.047 10.655 10.988 jit_kernel_transpose 1 13.0 10.619 10.951 10.619 10.951 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 8.711 10.594 make_images_data 222 9.7 0.004 0.005 7.706 8.287 dbcsr_mm_accdrv_process 4760 10.4 0.595 0.713 6.989 7.984 hybrid_alltoall_any 227 10.6 0.216 1.839 6.647 7.727 dbcsr_mm_accdrv_process_sort 4760 11.4 6.195 7.105 6.195 7.105 calculate_norms 4752 9.8 5.507 6.146 5.507 6.146 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.106 5.242 multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.063 3.731 mp_irecv_dv 6231 10.9 2.046 3.700 2.046 3.700 make_images_sizes 222 9.7 0.000 0.000 0.661 3.450 mp_alltoall_i44 222 10.7 0.661 3.449 0.661 3.449 arnoldi_extremal 4 6.8 0.000 0.000 3.248 3.275 arnoldi_normal_ev 4 7.8 0.001 0.003 3.248 3.275 build_subspace 16 8.4 0.009 0.012 3.157 3.159 ls_scf_post 1 4.0 0.002 0.013 3.080 3.117 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.908 dbcsr_special_finalize 555 9.7 0.005 0.006 2.392 2.855 dbcsr_merge_single_wm 555 10.7 0.467 0.617 2.383 2.847 make_images_pack 222 9.7 2.214 2.642 2.216 2.644 dbcsr_sort_data 658 11.4 2.174 2.563 2.174 2.563 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.299 2.534 dbcsr_matrix_vector_mult_local 304 10.0 2.060 2.443 2.062 2.445 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.280 2.348 buffer_matrices_ensure_size 222 8.7 1.760 2.140 1.760 2.140 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=104.367000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1162.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 2.158903E+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 1033 301899. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.073 90.837 90.838 qs_energies 1 2.0 0.000 0.000 90.318 90.342 ls_scf 1 3.0 0.000 0.000 88.964 88.989 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.672 74.948 multiply_cannon 111 7.7 0.028 0.038 52.691 57.349 ls_scf_main 1 4.0 0.000 0.000 54.289 54.297 multiply_cannon_loop 111 8.7 0.135 0.147 49.870 53.435 density_matrix_trs4 2 5.0 0.002 0.003 48.640 48.901 ls_scf_init_scf 1 4.0 0.000 0.000 30.657 30.663 mp_waitall_1 9105 10.9 20.505 29.541 20.505 29.541 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.353 29.450 multiply_cannon_multrec 1332 9.7 13.388 16.890 22.720 27.272 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.792 26.802 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.157 20.702 make_m2s 222 7.7 0.006 0.007 15.147 15.678 make_images 222 8.7 1.376 1.707 15.116 15.649 dbcsr_mm_accdrv_process 4041 10.4 0.345 0.840 8.926 10.413 dbcsr_mm_accdrv_process_sort 4041 11.4 8.385 9.883 8.385 9.883 make_images_data 222 9.7 0.004 0.005 8.785 9.665 hybrid_alltoall_any 227 10.6 0.544 2.596 8.081 9.598 mp_sum_l 887 5.1 5.350 8.411 5.350 8.411 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.184 7.702 mp_irecv_dv 3311 11.0 3.163 7.648 3.163 7.648 calculate_norms 2376 9.8 6.068 6.751 6.068 6.751 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.124 6.692 multiply_cannon_sync_h2d 1332 9.7 4.916 6.148 4.916 6.148 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.064 5.304 arnoldi_extremal 4 6.8 0.000 0.000 4.602 4.619 arnoldi_normal_ev 4 7.8 0.001 0.005 4.602 4.619 build_subspace 16 8.4 0.014 0.021 4.349 4.352 ls_scf_post 1 4.0 0.000 0.000 4.018 4.044 ls_scf_store_result 1 5.0 0.000 0.000 3.397 3.462 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.129 3.354 dbcsr_matrix_vector_mult_local 304 10.0 2.747 3.224 2.750 3.226 mp_allgather_i34 111 8.7 0.801 3.146 0.801 3.146 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.211 2.712 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.587 2.676 dbcsr_data_new 4174 10.1 2.125 2.421 2.125 2.421 make_images_pack 222 9.7 1.856 2.232 1.858 2.234 dbcsr_sort_data 436 11.2 1.822 2.063 1.822 2.063 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.948 1.954 rebuild_ks_matrix 3 7.3 0.000 0.000 1.935 1.942 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.009 1.935 1.942 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.838000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1781.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 2.880606E+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 1033 300682. 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 0.032 0.078 94.554 94.555 qs_energies 1 2.0 0.000 0.000 93.828 93.877 ls_scf 1 3.0 0.000 0.000 91.854 91.903 dbcsr_multiply_generic 111 6.7 0.016 0.016 76.249 76.580 multiply_cannon 111 7.7 0.033 0.068 52.734 57.114 ls_scf_main 1 4.0 0.000 0.000 56.900 56.904 multiply_cannon_loop 111 8.7 0.116 0.130 49.939 54.339 density_matrix_trs4 2 5.0 0.002 0.003 50.957 51.114 mp_waitall_1 7281 11.0 24.019 33.753 24.019 33.753 ls_scf_init_scf 1 4.0 0.000 0.000 30.955 30.957 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.735 29.811 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.373 27.384 multiply_cannon_multrec 888 9.7 12.686 15.172 21.245 24.538 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.213 23.362 make_m2s 222 7.7 0.006 0.007 16.545 17.306 make_images 222 8.7 1.585 1.854 16.507 17.266 make_images_data 222 9.7 0.004 0.004 9.624 10.739 hybrid_alltoall_any 227 10.6 0.640 2.953 9.083 10.430 dbcsr_mm_accdrv_process 3754 10.4 0.323 0.492 8.081 9.343 mp_sum_l 887 5.1 5.279 8.924 5.279 8.924 dbcsr_mm_accdrv_process_sort 3754 11.4 7.646 8.852 7.646 8.852 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.455 7.293 mp_irecv_dv 2335 11.1 2.439 7.235 2.439 7.235 multiply_cannon_sync_h2d 888 9.7 6.032 7.182 6.032 7.182 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.108 7.181 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.828 6.922 arnoldi_extremal 4 6.8 0.000 0.000 5.057 5.072 arnoldi_normal_ev 4 7.8 0.001 0.005 5.057 5.071 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.827 5.056 build_subspace 16 8.4 0.014 0.020 4.750 4.758 calculate_norms 1584 9.8 4.366 4.745 4.366 4.745 ls_scf_post 1 4.0 0.000 0.000 4.000 4.051 mp_allgather_i34 111 8.7 0.903 3.834 0.903 3.834 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.432 3.765 dbcsr_matrix_vector_mult_local 304 10.0 3.029 3.599 3.032 3.601 ls_scf_store_result 1 5.0 0.000 0.000 3.428 3.510 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.847 2.953 dbcsr_data_new 4116 9.9 2.119 2.467 2.119 2.467 make_images_sizes 222 9.7 0.000 0.000 1.100 2.329 mp_alltoall_i44 222 10.7 1.099 2.329 1.099 2.329 dbcsr_sort_data 325 11.1 1.852 2.178 1.852 2.178 qs_energies_init_hamiltonians 1 3.0 0.098 0.123 1.965 1.965 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.933 1.935 rebuild_ks_matrix 3 7.3 0.000 0.000 1.915 1.917 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.915 1.917 dbcsr_finalize 304 7.8 0.026 0.031 1.611 1.893 make_images_pack 222 9.7 1.636 1.889 1.639 1.891 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.555000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2288.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 3.422974E+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 1033 301899. 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 0.026 0.044 97.976 97.977 qs_energies 1 2.0 0.000 0.000 97.307 97.312 ls_scf 1 3.0 0.000 0.000 95.113 95.116 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.574 78.795 ls_scf_main 1 4.0 0.000 0.000 58.750 58.759 multiply_cannon 111 7.7 0.051 0.101 51.899 56.288 density_matrix_trs4 2 5.0 0.002 0.003 52.583 52.735 multiply_cannon_loop 111 8.7 0.152 0.165 46.830 49.254 ls_scf_init_scf 1 4.0 0.000 0.000 33.116 33.127 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.599 31.674 mp_waitall_1 6369 11.0 22.778 29.200 22.778 29.200 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.149 29.163 multiply_cannon_multrec 1332 9.7 14.107 17.520 22.004 24.795 make_m2s 222 7.7 0.007 0.007 21.122 22.611 make_images 222 8.7 3.150 3.597 21.072 22.563 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.307 17.431 make_images_data 222 9.7 0.004 0.004 11.805 13.385 hybrid_alltoall_any 227 10.6 0.798 3.788 11.115 12.932 dbcsr_mm_accdrv_process 3641 10.4 0.314 0.479 7.545 9.101 dbcsr_mm_accdrv_process_sort 3641 11.4 7.101 8.602 7.101 8.602 mp_sum_l 887 5.1 3.987 7.410 3.987 7.410 multiply_cannon_sync_h2d 1332 9.7 5.441 6.215 5.441 6.215 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.072 6.010 mp_irecv_dv 3229 10.9 2.046 5.920 2.046 5.920 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.086 5.760 arnoldi_extremal 4 6.8 0.000 0.000 5.246 5.259 arnoldi_normal_ev 4 7.8 0.001 0.004 5.245 5.259 build_subspace 16 8.4 0.014 0.021 4.910 4.921 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.595 4.804 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.498 4.764 mp_allgather_i34 111 8.7 2.189 4.603 2.189 4.603 calculate_norms 2376 9.8 4.156 4.457 4.156 4.457 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.606 3.915 dbcsr_matrix_vector_mult_local 304 10.0 3.201 3.708 3.203 3.710 dbcsr_sort_data 658 11.4 3.027 3.357 3.027 3.357 ls_scf_post 1 4.0 0.000 0.000 3.247 3.252 dbcsr_special_finalize 555 9.7 0.006 0.007 2.790 3.232 dbcsr_merge_single_wm 555 10.7 0.537 0.664 2.781 3.223 ls_scf_store_result 1 5.0 0.000 0.000 2.991 3.049 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.995 3.040 dbcsr_data_release 10477 10.7 1.559 2.458 1.559 2.458 qs_energies_init_hamiltonians 1 3.0 0.086 0.131 2.185 2.185 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.995 2.003 rebuild_ks_matrix 3 7.3 0.000 0.000 1.971 1.980 qs_ks_build_kohn_sham_matrix 3 8.3 0.010 0.020 1.971 1.980 dbcsr_finalize 304 7.8 0.049 0.061 1.785 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.977000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 4.841087E+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 1033 300769. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.073 103.255 103.255 qs_energies 1 2.0 0.000 0.000 102.386 102.390 ls_scf 1 3.0 0.000 0.000 100.174 100.178 dbcsr_multiply_generic 111 6.7 0.017 0.019 81.328 81.509 multiply_cannon 111 7.7 0.097 0.168 60.716 64.762 multiply_cannon_loop 111 8.7 0.089 0.103 58.119 62.023 ls_scf_main 1 4.0 0.000 0.000 56.268 56.269 density_matrix_trs4 2 5.0 0.002 0.003 49.273 49.350 ls_scf_init_scf 1 4.0 0.000 0.000 40.486 40.492 ls_scf_init_matrix_S 1 5.0 0.000 0.000 39.140 39.170 matrix_sqrt_Newton_Schulz 2 6.5 0.032 0.080 37.018 37.032 mp_waitall_1 5436 11.0 24.473 32.833 24.473 32.833 multiply_cannon_multrec 444 9.7 13.748 16.558 20.882 22.074 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.927 16.642 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.251 15.279 make_m2s 222 7.7 0.005 0.005 13.338 14.257 make_images 222 8.7 2.037 2.474 13.270 14.188 compute_matrix_preconditioner 1 6.0 0.001 0.002 11.651 11.658 acc_transpose_blocks 444 9.7 0.003 0.003 8.009 10.659 acc_transpose_blocks_kernels 444 10.7 0.007 0.007 7.943 10.590 jit_kernel_transpose 1 13.0 7.936 10.583 7.936 10.583 make_images_data 222 9.7 0.003 0.004 8.111 9.563 hybrid_alltoall_any 227 10.6 0.802 3.818 8.093 9.349 mp_sum_l 887 5.1 5.274 8.744 5.274 8.744 dbcsr_mm_accdrv_process 3003 10.4 0.364 0.679 6.830 7.992 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.451 7.884 dbcsr_mm_accdrv_process_sort 3003 11.4 6.402 7.543 6.402 7.543 multiply_cannon_sync_h2d 444 9.7 6.741 7.509 6.741 7.509 arnoldi_extremal 4 6.8 0.000 0.000 5.901 5.948 arnoldi_normal_ev 4 7.8 0.012 0.051 5.901 5.948 build_subspace 16 8.4 0.015 0.019 5.463 5.474 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.470 4.755 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.235 4.393 dbcsr_matrix_vector_mult_local 304 10.0 3.711 4.172 3.713 4.175 calculate_norms 792 9.8 3.636 3.730 3.636 3.730 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.525 3.646 mp_irecv_dv 1241 11.2 1.510 3.611 1.510 3.611 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.514 3.587 mp_allgather_i34 111 8.7 1.166 3.557 1.166 3.557 ls_scf_post 1 4.0 0.000 0.000 3.420 3.424 ls_scf_store_result 1 5.0 0.000 0.000 3.206 3.237 make_images_sizes 222 9.7 0.000 0.000 0.842 3.208 mp_alltoall_i44 222 10.7 0.842 3.208 0.842 3.208 dbcsr_finalize 304 7.8 0.062 0.077 2.200 2.289 qs_energies_init_hamiltonians 1 3.0 0.004 0.006 2.196 2.196 dbcsr_data_new 4608 9.7 1.771 2.188 1.771 2.188 dbcsr_merge_all 275 8.9 0.479 0.524 2.057 2.125 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.078 2.078 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=103.255000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3802.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 9.035637E+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 1033 319197. 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 0.077 0.116 108.956 108.957 qs_energies 1 2.0 0.000 0.000 107.571 107.578 ls_scf 1 3.0 0.000 0.000 104.582 104.589 dbcsr_multiply_generic 111 6.7 0.024 0.028 78.220 78.393 ls_scf_main 1 4.0 0.000 0.000 63.818 63.818 density_matrix_trs4 2 5.0 0.002 0.003 54.955 55.026 multiply_cannon 111 7.7 0.156 0.243 51.756 53.676 multiply_cannon_loop 111 8.7 0.097 0.100 48.737 49.365 ls_scf_init_scf 1 4.0 0.000 0.000 36.947 36.948 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.494 35.511 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 32.709 32.719 mp_waitall_1 4527 11.1 22.404 26.051 22.404 26.051 make_m2s 222 7.7 0.005 0.005 22.721 23.810 make_images 222 8.7 3.585 3.897 22.613 23.702 multiply_cannon_multrec 444 9.7 17.859 18.505 22.518 23.153 hybrid_alltoall_any 227 10.6 1.660 3.612 12.794 15.803 make_images_data 222 9.7 0.003 0.004 13.053 15.240 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.747 14.053 multiply_cannon_sync_h2d 444 9.7 8.795 8.860 8.795 8.860 arnoldi_extremal 4 6.8 0.000 0.000 7.574 7.586 arnoldi_normal_ev 4 7.8 0.003 0.009 7.574 7.586 build_subspace 16 8.4 0.025 0.036 7.011 7.024 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.562 5.731 dbcsr_matrix_vector_mult_local 304 10.0 5.068 5.370 5.071 5.373 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.980 5.248 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.961 5.045 dbcsr_mm_accdrv_process 1814 10.4 0.314 0.400 4.476 4.599 dbcsr_mm_accdrv_process_sort 1814 11.4 4.117 4.255 4.117 4.255 compute_matrix_preconditioner 1 6.0 0.001 0.002 3.901 3.907 ls_scf_post 1 4.0 0.000 0.000 3.817 3.825 make_images_sizes 222 9.7 0.000 0.000 1.490 3.763 mp_alltoall_i44 222 10.7 1.490 3.762 1.490 3.762 mp_allgather_i34 111 8.7 1.112 3.641 1.112 3.641 ls_scf_store_result 1 5.0 0.000 0.000 3.528 3.567 acc_transpose_blocks 444 9.7 0.003 0.003 2.942 3.330 calculate_norms 792 9.8 3.230 3.273 3.230 3.273 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 2.859 3.247 jit_kernel_transpose 1 13.0 2.854 3.242 2.854 3.242 dbcsr_finalize 304 7.8 0.082 0.089 3.088 3.174 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.958 2.958 dbcsr_merge_all 275 8.9 0.886 0.913 2.873 2.953 dbcsr_complete_redistribute 5 7.6 1.429 1.501 2.753 2.888 matrix_ls_to_qs 2 6.0 0.000 0.000 2.408 2.526 dbcsr_sort_data 325 11.1 2.450 2.518 2.450 2.518 dbcsr_new_transposed 4 7.5 0.255 0.271 2.361 2.385 dbcsr_data_new 6591 9.6 1.865 2.370 1.865 2.370 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.342 2.344 rebuild_ks_matrix 3 7.3 0.000 0.000 2.275 2.277 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.275 2.277 dbcsr_frobenius_norm 74 6.6 2.056 2.135 2.196 2.236 dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.201 dbcsr_add_anytype 103 7.2 0.859 0.891 2.126 2.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.957000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7165.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/20da4d94257dfebfd0fe1f5db35782da3cb64ff9_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 587.026432E+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 77937. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 992693254. 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 0.369 0.596 235.817 235.818 qs_mol_dyn_low 1 2.0 0.014 0.324 233.951 233.972 qs_forces 5 3.8 0.004 0.005 232.690 232.695 qs_energies 5 4.8 0.008 0.322 228.667 228.886 scf_env_do_scf 5 5.8 0.000 0.008 213.370 213.371 scf_env_do_scf_inner_loop 105 6.6 0.007 0.036 187.135 187.154 qs_scf_new_mos 105 7.6 0.000 0.001 146.433 146.585 qs_scf_loop_do_ot 105 8.6 0.001 0.001 146.432 146.584 ot_scf_mini 105 9.6 0.003 0.022 136.470 136.611 dbcsr_multiply_generic 1445 12.2 0.130 0.139 135.218 135.768 multiply_cannon 1445 13.2 0.275 0.286 115.381 117.989 multiply_cannon_loop 1445 14.2 2.846 2.972 113.653 115.082 velocity_verlet 4 3.0 0.021 0.132 106.226 106.249 ot_mini 105 10.6 0.001 0.001 61.007 61.127 multiply_cannon_multrec 69360 15.2 29.662 35.401 40.109 45.759 qs_ot_get_p 112 10.4 0.001 0.001 45.399 45.712 mp_waitall_1 488190 16.1 35.675 43.901 35.675 43.901 qs_ot_get_derivative 55 11.6 0.001 0.001 39.230 39.406 multiply_cannon_metrocomm3 69360 15.2 0.198 0.212 25.992 34.527 qs_ot_p2m_diag 40 11.0 0.020 0.030 34.166 34.289 multiply_cannon_sync_h2d 69360 15.2 29.119 32.863 29.119 32.863 cp_dbcsr_syevd 40 12.0 0.002 0.002 30.934 30.935 rebuild_ks_matrix 110 8.4 0.000 0.000 29.790 29.968 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.023 29.790 29.968 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.706 26.872 init_scf_loop 7 6.6 0.005 0.313 26.187 26.235 cp_fm_syevd 40 13.0 0.000 0.000 25.516 25.663 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.011 23.272 apply_single 62 13.6 0.000 0.000 23.011 23.272 prepare_preconditioner 7 7.6 0.000 0.000 20.999 21.031 make_preconditioner 7 8.6 0.000 0.011 20.999 21.031 ot_new_cg_direction 55 11.6 0.001 0.001 21.019 21.020 cp_fm_redistribute_end 40 14.0 10.391 20.707 10.408 20.713 cp_fm_syevd_base 40 14.0 10.293 20.608 10.293 20.608 qs_rho_update_rho_low 110 7.6 0.000 0.001 17.443 17.811 calculate_rho_elec 110 8.6 0.028 0.034 17.442 17.810 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.866 15.080 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.283 14.387 mp_sum_l 4764 12.2 12.710 13.521 12.710 13.521 make_full_inverse_cholesky 7 9.6 0.000 0.000 12.806 12.875 init_scf_run 5 5.8 0.000 0.001 12.579 12.580 scf_env_initial_rho_setup 5 6.8 0.001 0.003 12.579 12.580 calculate_dm_sparse 110 9.5 0.000 0.001 11.919 12.056 density_rs2pw 110 9.6 0.004 0.007 11.667 12.035 fft_wrap_pw1pw2 1425 12.5 0.019 0.024 11.767 11.955 dbcsr_mm_accdrv_process 154766 15.8 6.270 6.460 10.314 11.283 fft_wrap_pw1pw2_240 915 14.0 0.197 0.219 10.350 10.514 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.418 10.496 qs_vxc_create 110 10.4 0.002 0.003 10.052 10.067 check_diag 80 13.5 8.651 8.925 9.657 9.801 fft3d_pb 915 15.0 2.238 2.394 9.325 9.499 sum_up_and_integrate 60 10.3 0.001 0.003 9.438 9.458 integrate_v_rspace 60 11.3 0.002 0.002 9.420 9.442 transfer_rs2pw 445 10.6 0.008 0.032 8.574 9.066 cp_fm_cholesky_invert 7 10.6 8.548 8.565 8.548 8.565 calculate_first_density_matrix 1 7.0 0.000 0.003 8.186 8.205 acc_transpose_blocks 69360 15.2 0.344 0.365 7.597 8.111 multiply_cannon_metrocomm1 69360 15.2 0.094 0.100 4.897 7.934 make_full_single_inverse 7 9.6 0.034 0.484 7.886 7.919 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 7.612 7.629 make_m2s 2890 13.2 0.079 0.087 6.762 7.366 xc_rho_set_and_dset_create 110 12.4 0.072 0.079 7.095 7.334 make_images 2890 14.2 0.240 0.261 6.654 7.257 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.181 7.232 xc_vxc_pw_create 60 11.3 0.036 0.048 6.771 6.790 mp_alltoall_z22v 2340 16.7 6.518 6.758 6.518 6.758 xc_pw_derive 510 13.4 0.005 0.006 5.910 5.962 potential_pw2rs 60 12.3 0.002 0.003 5.611 5.645 acc_transpose_blocks_kernels 69360 16.2 0.851 0.891 4.843 5.265 mp_waitany 7680 13.5 4.577 5.175 4.577 5.175 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=235.818000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.000000, yerr=1.788854 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 20da4d94257dfebfd0fe1f5db35782da3cb64ff9 Summary: empty Status: OK