=== 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: 53a226acd6080c9664e5d7b371c6f14b2e21dcc0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/01 job id: 49356755 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/02 job id: 49356756 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/03 job id: 49356757 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/04 job id: 49356758 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/05 job id: 49356759 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/06 job id: 49356760 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/07 job id: 49356761 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/08 job id: 49356762 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/09 job id: 49356765 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/10 job id: 49356766 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/11 job id: 49356767 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/12 job id: 49356768 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/13 job id: 49356769 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/14 job id: 49356770 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/15 job id: 49356771 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/16 job id: 49356772 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/17 job id: 49356773 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/18 job id: 49356774 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/19 job id: 49356775 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/20 job id: 49356776 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/21 job id: 49356777 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/22 job id: 49356778 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/23 job id: 49356779 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/24 job id: 49356780 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/25 job id: 49356781 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/26 job id: 49356782 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/27 job id: 49356783 --- 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/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.035 133.032 133.033 farming_run 1 2.0 132.519 132.520 133.005 133.008 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.489846E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.024 114.767 114.767 qs_energies 1 2.0 0.000 0.000 114.574 114.576 mp2_main 1 3.0 0.000 0.000 112.518 112.521 mp2_gpw_main 1 4.0 0.028 0.034 111.532 111.534 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.685 92.991 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.666 54.973 mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 41.069 46.074 get_2c_integrals 1 6.0 0.008 0.009 36.990 37.846 integrate_v_rspace 273 8.0 0.438 0.454 24.632 29.530 pw_transfer 6555 10.6 0.379 0.393 26.827 27.375 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.451 25.968 grid_integrate_task_list 273 9.0 20.536 25.916 20.536 25.916 fft_wrap_pw1pw2_100 2178 12.4 1.123 1.393 23.014 23.535 compute_2c_integrals 1 7.0 0.002 0.003 19.148 19.149 rpa_ri_compute_en 1 5.0 0.019 0.022 18.730 18.930 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.623 18.871 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.427 18.621 18.870 cp_fm_cholesky_decompose 12 8.2 17.768 18.632 17.768 18.632 cholesky_decomp 1 7.0 0.000 0.000 16.694 17.553 fft3d_s 5443 13.4 16.134 16.427 16.157 16.449 ao_to_mo_and_store_B_mult_1 272 7.0 10.763 15.307 10.763 15.307 calculate_wavefunction 272 8.0 5.418 5.556 12.337 12.998 rpa_num_int 1 6.0 0.000 0.001 10.582 10.591 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.569 10.578 calc_mat_Q 8 8.0 0.000 0.000 9.453 9.538 contract_S_to_Q 8 9.0 0.000 0.000 8.875 8.958 calc_potential_gpw 544 9.5 0.005 0.005 8.238 8.682 parallel_gemm_fm 14 9.1 0.000 0.000 8.469 8.558 parallel_gemm_fm_cosma 14 10.1 8.469 8.558 8.469 8.558 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.080 8.316 potential_pw2rs 545 10.0 0.107 0.110 7.494 8.145 create_integ_mat 1 6.0 0.014 0.028 7.749 7.759 collocate_single_gaussian 272 10.0 0.039 0.042 7.339 7.549 array2fm 1 7.0 0.000 0.000 6.737 7.155 pw_scatter_s 2720 13.7 4.353 4.523 4.353 4.523 pw_gather_s 2722 13.2 3.442 3.877 3.442 3.877 array2fm_buffer_send 1 8.0 2.999 3.161 2.999 3.161 pw_poisson_solve 545 10.5 1.115 1.181 2.195 2.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.534250, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2807.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.035 420.953 420.955 farming_run 1 2.0 420.340 420.343 420.917 420.920 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.239200E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 6314750. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.031 217.029 217.030 qs_energies 1 2.0 0.000 0.000 216.806 216.812 scf_env_do_scf 1 3.0 0.000 0.000 114.846 114.846 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.889 113.897 rebuild_ks_matrix 4 6.0 0.000 0.000 113.888 113.896 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 113.888 113.896 hfx_ks_matrix 4 8.0 0.001 0.001 113.532 113.536 integrate_four_center 4 9.0 0.152 0.463 113.531 113.536 integrate_four_center_main 4 10.0 0.107 0.472 102.095 105.184 integrate_four_center_bin 266 11.0 101.988 104.790 101.988 104.790 mp2_main 1 3.0 0.000 0.000 101.652 101.658 mp2_gpw_main 1 4.0 0.047 0.066 100.755 100.766 init_scf_loop 1 4.0 0.000 0.000 96.997 96.998 mp2_ri_gpw_compute_in 1 5.0 0.063 0.064 73.918 75.072 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.874 55.027 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.158 41.345 46.543 integrate_v_rspace 95 8.0 0.395 0.561 27.807 32.823 pw_transfer 2240 10.6 0.146 0.173 29.472 29.942 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.495 28.957 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.675 28.762 grid_integrate_task_list 95 9.0 23.216 28.468 23.216 28.468 fft_wrap_pw1pw2_100 730 12.4 1.260 1.444 26.259 26.706 ao_to_mo_and_store_B_mult_1 91 7.0 10.850 26.613 10.850 26.613 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.885 24.869 24.882 get_2c_integrals 1 6.0 0.000 0.000 19.956 19.979 fft3d_s 1823 13.4 18.469 19.000 18.483 19.013 compute_2c_integrals 1 7.0 0.002 0.003 18.941 18.947 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.543 18.814 mp2_eri_2c_integrate_gpw 1 9.0 1.743 1.883 18.541 18.812 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.847 17.847 calculate_wavefunction 91 8.0 2.026 2.057 9.635 9.824 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.586 8.753 9.383 potential_pw2rs 186 10.0 0.033 0.035 8.399 8.983 local_gemm 172 8.0 8.195 8.825 8.195 8.825 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.100 8.511 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.523 7.890 8.429 calc_potential_gpw 182 9.5 0.002 0.002 7.886 8.149 collocate_single_gaussian 91 10.0 0.017 0.022 7.717 7.955 integrate_four_center_load 4 10.0 0.000 0.000 6.776 6.780 hfx_load_balance 1 11.0 0.000 0.000 6.776 6.780 mp_sendrecv_dm3 2068 8.0 5.918 6.477 5.918 6.477 mp2_ri_gpw_compute_en_ener 172 7.0 6.345 6.449 6.345 6.449 mp_sync 37 10.5 3.389 5.807 3.389 5.807 pw_gather_s 912 13.2 4.502 5.013 4.502 5.013 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.759238, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.689920E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 53.686 53.688 qs_mol_dyn_low 1 2.0 0.003 0.003 53.454 53.463 qs_forces 11 3.9 0.006 0.007 53.391 53.393 qs_energies 11 4.9 0.001 0.002 51.892 51.918 scf_env_do_scf 11 5.9 0.000 0.001 45.785 45.785 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 43.694 43.694 dbcsr_multiply_generic 2286 12.5 0.095 0.099 33.689 34.232 qs_scf_new_mos 108 7.5 0.000 0.001 33.718 33.973 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.717 33.973 ot_scf_mini 108 9.5 0.002 0.002 32.004 32.188 multiply_cannon 2286 13.5 0.181 0.194 26.597 28.535 multiply_cannon_loop 2286 14.5 1.825 1.930 25.949 27.911 velocity_verlet 10 3.0 0.001 0.001 27.140 27.141 ot_mini 108 10.5 0.001 0.001 19.257 19.505 qs_ot_get_derivative 108 11.5 0.001 0.001 16.217 16.423 mp_waitall_1 245248 16.5 8.584 14.528 8.584 14.528 multiply_cannon_metrocomm3 54864 15.5 0.072 0.078 6.186 13.164 multiply_cannon_multrec 54864 15.5 3.642 5.726 7.792 11.224 qs_ot_get_p 119 10.4 0.001 0.001 8.003 8.265 rebuild_ks_matrix 119 8.3 0.000 0.000 7.829 7.966 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.828 7.966 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.897 7.013 mp_sum_l 7287 12.8 5.125 6.709 5.125 6.709 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.004 6.482 multiply_cannon_sync_h2d 54864 15.5 5.139 6.097 5.139 6.097 dbcsr_mm_accdrv_process 76910 16.1 1.841 2.907 4.064 5.793 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.067 5.107 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.793 4.891 init_scf_run 11 5.9 0.000 0.001 4.834 4.834 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.833 4.834 sum_up_and_integrate 119 10.3 0.001 0.001 4.435 4.442 integrate_v_rspace 119 11.3 0.002 0.003 4.424 4.433 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.332 4.333 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.091 4.199 calculate_rho_elec 119 8.7 0.011 0.017 4.091 4.198 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.141 4.141 cp_fm_redistribute_end 50 14.0 2.114 4.117 2.119 4.119 cp_fm_diag_elpa_base 50 14.0 1.995 4.015 1.998 4.022 calculate_dm_sparse 119 9.5 0.000 0.000 3.069 3.219 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.937 3.136 apply_single 119 13.6 0.000 0.000 2.937 3.136 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.771 2.897 acc_transpose_blocks 54864 15.5 0.230 0.258 2.310 2.871 jit_kernel_multiply 13 15.8 2.161 2.821 2.161 2.821 ot_diis_step 108 11.5 0.006 0.006 2.743 2.743 calculate_first_density_matrix 1 7.0 0.000 0.000 2.630 2.631 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.527 2.583 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.355 2.357 density_rs2pw 119 9.7 0.004 0.004 2.096 2.183 wfi_extrapolate 11 7.9 0.001 0.001 2.139 2.139 grid_integrate_task_list 119 12.3 2.036 2.123 2.036 2.123 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.058 2.117 init_scf_loop 11 6.9 0.000 0.000 2.073 2.073 mp_sum_d 4135 12.0 1.385 1.938 1.385 1.938 potential_pw2rs 119 12.3 0.004 0.004 1.796 1.808 pw_transfer 1439 11.6 0.051 0.056 1.632 1.700 make_m2s 4572 13.5 0.053 0.055 1.647 1.699 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.557 1.625 make_images 4572 14.5 0.133 0.138 1.565 1.616 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.528 1.568 mp_alltoall_d11v 2130 13.8 1.314 1.468 1.314 1.468 acc_transpose_blocks_sync 164592 16.5 1.215 1.465 1.215 1.465 transfer_rs2pw 487 10.6 0.005 0.006 1.334 1.425 grid_collocate_task_list 119 9.7 1.354 1.423 1.354 1.423 mp_waitany 12084 13.8 1.249 1.365 1.249 1.365 fft3d_ps 1201 14.6 0.368 0.472 1.271 1.333 transfer_pw2rs 487 13.2 0.006 0.006 1.302 1.310 fft_wrap_pw1pw2_140 487 13.2 0.141 0.156 1.205 1.275 dbcsr_dot_sd 1205 11.9 0.048 0.060 0.766 1.146 acc_transpose_blocks_kernels 54864 16.5 0.249 0.385 0.820 1.099 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.688000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.545455, yerr=0.782030 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.247296E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1416841. 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 0.008 0.026 38.458 38.459 qs_mol_dyn_low 1 2.0 0.003 0.004 38.271 38.278 qs_forces 11 3.9 0.002 0.005 38.205 38.206 qs_energies 11 4.9 0.002 0.004 36.533 36.538 scf_env_do_scf 11 5.9 0.001 0.001 31.533 31.534 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.131 29.132 dbcsr_multiply_generic 2286 12.5 0.102 0.104 21.949 22.297 qs_scf_new_mos 108 7.5 0.001 0.001 20.577 20.803 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.576 20.803 ot_scf_mini 108 9.5 0.002 0.003 19.663 19.827 velocity_verlet 10 3.0 0.001 0.001 18.325 18.326 multiply_cannon 2286 13.5 0.207 0.217 16.808 18.284 multiply_cannon_loop 2286 14.5 1.191 1.247 15.659 17.262 ot_mini 108 10.5 0.001 0.001 12.150 12.380 mp_waitall_1 200699 16.5 5.464 10.697 5.464 10.697 qs_ot_get_derivative 108 11.5 0.001 0.001 9.775 9.939 multiply_cannon_metrocomm3 27432 15.5 0.071 0.073 3.988 9.469 multiply_cannon_multrec 27432 15.5 1.828 4.200 6.133 8.900 rebuild_ks_matrix 119 8.3 0.000 0.000 6.732 6.885 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.732 6.884 dbcsr_mm_accdrv_process 47894 16.0 3.465 5.602 4.228 6.291 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.917 6.054 qs_ot_get_p 119 10.4 0.001 0.001 4.592 4.816 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.643 4.554 mp_sum_l 7287 12.8 2.092 4.122 2.092 4.122 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.080 4.074 apply_single 119 13.6 0.000 0.000 3.080 4.074 init_scf_run 11 5.9 0.000 0.001 3.787 3.787 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.787 3.787 sum_up_and_integrate 119 10.3 0.001 0.001 3.659 3.665 integrate_v_rspace 119 11.3 0.002 0.003 3.645 3.652 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.593 3.627 calculate_rho_elec 119 8.7 0.021 0.024 3.593 3.626 qs_ot_p2m_diag 50 11.0 0.008 0.012 2.956 2.974 make_m2s 4572 13.5 0.052 0.053 2.594 2.921 make_images 4572 14.5 0.205 0.243 2.505 2.836 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.565 2.566 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.311 2.396 init_scf_loop 11 6.9 0.000 0.002 2.383 2.384 ot_diis_step 108 11.5 0.011 0.011 2.326 2.327 calculate_first_density_matrix 1 7.0 0.000 0.002 2.274 2.277 multiply_cannon_sync_h2d 27432 15.5 1.704 2.269 1.704 2.269 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.255 2.255 cp_fm_redistribute_end 50 14.0 1.143 2.231 1.146 2.234 cp_fm_diag_elpa_base 50 14.0 1.056 2.137 1.084 2.180 calculate_dm_sparse 119 9.5 0.000 0.001 2.052 2.134 density_rs2pw 119 9.7 0.004 0.004 1.892 1.962 jit_kernel_multiply 10 16.3 0.704 1.945 0.704 1.945 acc_transpose_blocks 27432 15.5 0.114 0.119 1.610 1.940 grid_integrate_task_list 119 12.3 1.840 1.918 1.840 1.918 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.865 1.867 pw_transfer 1439 11.6 0.065 0.069 1.824 1.856 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.732 1.767 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.668 1.708 make_images_data 4572 15.5 0.048 0.054 1.231 1.567 prepare_preconditioner 11 7.9 0.000 0.000 1.492 1.518 make_preconditioner 11 8.9 0.000 0.001 1.492 1.518 wfi_extrapolate 11 7.9 0.001 0.001 1.454 1.454 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.394 1.451 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.090 1.425 fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.380 1.413 potential_pw2rs 119 12.3 0.006 0.007 1.402 1.408 fft3d_ps 1201 14.6 0.517 0.572 1.369 1.399 mp_alltoall_d11v 2130 13.8 1.192 1.394 1.192 1.394 grid_collocate_task_list 119 9.7 1.290 1.334 1.290 1.334 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.255 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.194 1.238 transfer_rs2pw 487 10.6 0.005 0.006 1.087 1.164 mp_sum_d 4135 12.0 0.548 1.030 0.548 1.030 mp_allgather_i34 2286 14.5 0.574 0.972 0.574 0.972 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.950 0.951 acc_transpose_blocks_sync 82296 16.5 0.817 0.939 0.817 0.939 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.873 0.887 transfer_pw2rs 487 13.2 0.005 0.006 0.871 0.875 acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.653 0.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.459000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.090909, yerr=1.378705 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.543680E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.028 31.693 31.695 qs_mol_dyn_low 1 2.0 0.003 0.003 31.474 31.482 qs_forces 11 3.9 0.002 0.002 31.392 31.392 qs_energies 11 4.9 0.001 0.001 29.848 29.850 scf_env_do_scf 11 5.9 0.000 0.001 25.281 25.281 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.862 22.862 dbcsr_multiply_generic 2286 12.5 0.097 0.098 16.769 16.841 qs_scf_new_mos 108 7.5 0.001 0.001 15.252 15.266 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.251 15.265 velocity_verlet 10 3.0 0.001 0.001 15.082 15.084 ot_scf_mini 108 9.5 0.002 0.002 14.499 14.511 multiply_cannon 2286 13.5 0.193 0.197 13.544 14.268 multiply_cannon_loop 2286 14.5 0.856 0.906 12.779 13.516 ot_mini 108 10.5 0.001 0.001 8.980 8.993 qs_ot_get_derivative 108 11.5 0.001 0.001 7.503 7.515 multiply_cannon_multrec 18288 15.5 1.883 2.836 6.931 7.247 rebuild_ks_matrix 119 8.3 0.000 0.000 5.933 5.941 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.932 5.940 dbcsr_mm_accdrv_process 38222 16.0 4.892 5.684 4.956 5.750 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.226 5.234 mp_waitall_1 158411 16.6 2.547 3.733 2.547 3.733 sum_up_and_integrate 119 10.3 0.001 0.001 3.515 3.530 integrate_v_rspace 119 11.3 0.002 0.003 3.502 3.517 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.792 3.408 init_scf_run 11 5.9 0.000 0.001 3.386 3.386 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.385 3.386 qs_ot_get_p 119 10.4 0.001 0.001 3.296 3.321 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.231 3.235 calculate_rho_elec 119 8.7 0.031 0.031 3.230 3.234 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.441 2.425 init_scf_loop 11 6.9 0.000 0.000 2.403 2.404 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.020 2.330 apply_single 119 13.6 0.000 0.000 2.020 2.330 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.201 2.206 calculate_first_density_matrix 1 7.0 0.000 0.000 2.163 2.164 make_m2s 4572 13.5 0.044 0.045 1.791 1.933 density_rs2pw 119 9.7 0.004 0.004 1.802 1.912 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.911 1.911 grid_integrate_task_list 119 12.3 1.796 1.909 1.796 1.909 make_images 4572 14.5 0.191 0.204 1.706 1.846 calculate_dm_sparse 119 9.5 0.000 0.001 1.835 1.846 pw_transfer 1439 11.6 0.065 0.069 1.802 1.811 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.709 1.720 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.685 1.694 acc_transpose_blocks 18288 15.5 0.080 0.082 1.613 1.693 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.667 1.676 cp_fm_diag_elpa_base 50 14.0 1.645 1.658 1.666 1.674 prepare_preconditioner 11 7.9 0.000 0.000 1.652 1.653 make_preconditioner 11 8.9 0.000 0.000 1.652 1.653 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.649 1.650 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.510 1.593 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.498 1.504 ot_diis_step 108 11.5 0.011 0.011 1.463 1.463 mp_sum_l 7287 12.8 1.037 1.413 1.037 1.413 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.387 1.397 potential_pw2rs 119 12.3 0.007 0.009 1.320 1.324 grid_collocate_task_list 119 9.7 1.235 1.302 1.235 1.302 fft3d_ps 1201 14.6 0.525 0.543 1.278 1.289 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.178 1.182 wfi_extrapolate 11 7.9 0.001 0.001 1.170 1.170 multiply_cannon_sync_h2d 18288 15.5 1.044 1.144 1.044 1.144 transfer_rs2pw 487 10.6 0.005 0.005 0.966 1.084 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.965 0.965 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.937 0.954 make_images_data 4572 15.5 0.048 0.052 0.766 0.921 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.662 0.856 acc_transpose_blocks_sync 54864 16.5 0.736 0.815 0.736 0.815 transfer_pw2rs 487 13.2 0.004 0.004 0.808 0.811 acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.778 0.797 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 mp_alltoall_d11v 2130 13.8 0.648 0.774 0.648 0.774 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.678 0.738 cp_fm_cholesky_invert 11 10.9 0.704 0.708 0.704 0.708 mp_alltoall_z22v 1201 16.6 0.606 0.678 0.606 0.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.695000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.272727, yerr=2.004128 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 560.091136E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.027 36.357 36.358 qs_mol_dyn_low 1 2.0 0.003 0.003 36.162 36.170 qs_forces 11 3.9 0.002 0.002 36.093 36.094 qs_energies 11 4.9 0.001 0.001 34.384 34.390 scf_env_do_scf 11 5.9 0.000 0.001 29.387 29.388 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.013 26.013 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.823 19.967 velocity_verlet 10 3.0 0.014 0.017 18.491 18.493 qs_scf_new_mos 108 7.5 0.001 0.001 17.906 17.961 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.906 17.960 ot_scf_mini 108 9.5 0.002 0.003 16.875 16.931 multiply_cannon 2286 13.5 0.220 0.229 15.918 16.392 multiply_cannon_loop 2286 14.5 1.497 1.588 14.957 15.385 ot_mini 108 10.5 0.001 0.001 10.355 10.419 multiply_cannon_multrec 27432 15.5 2.445 3.103 8.972 9.254 qs_ot_get_derivative 108 11.5 0.001 0.001 8.492 8.549 dbcsr_mm_accdrv_process 47916 15.9 5.869 7.651 6.427 7.736 rebuild_ks_matrix 119 8.3 0.000 0.000 6.329 6.380 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.329 6.380 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.605 5.650 qs_ot_get_p 119 10.4 0.001 0.001 3.662 3.742 init_scf_run 11 5.9 0.000 0.001 3.662 3.662 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.662 3.662 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.066 3.548 sum_up_and_integrate 119 10.3 0.001 0.001 3.504 3.513 integrate_v_rspace 119 11.3 0.003 0.003 3.493 3.502 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.380 3.417 calculate_rho_elec 119 8.7 0.040 0.046 3.380 3.416 init_scf_loop 11 6.9 0.000 0.000 3.355 3.355 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.199 2.645 apply_single 119 13.6 0.000 0.000 2.199 2.645 prepare_preconditioner 11 7.9 0.000 0.000 2.529 2.538 make_preconditioner 11 8.9 0.000 0.000 2.529 2.538 acc_transpose_blocks 27432 15.5 0.119 0.124 2.348 2.523 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.135 2.462 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 2.353 2.383 make_images 4572 14.5 0.273 0.334 2.224 2.336 mp_waitall_1 137007 16.6 1.716 2.310 1.716 2.310 calculate_first_density_matrix 1 7.0 0.000 0.000 2.268 2.270 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.257 2.269 calculate_dm_sparse 119 9.5 0.000 0.000 2.139 2.190 pw_transfer 1439 11.6 0.065 0.069 1.943 1.979 density_rs2pw 119 9.7 0.004 0.004 1.808 1.895 grid_integrate_task_list 119 12.3 1.831 1.893 1.831 1.893 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.851 1.890 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.868 1.869 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.857 1.858 ot_diis_step 108 11.5 0.012 0.012 1.821 1.822 mp_sum_l 7287 12.8 1.139 1.662 1.139 1.662 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.625 1.639 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.570 1.579 cp_fm_diag_elpa_base 50 14.0 1.538 1.555 1.569 1.578 fft_wrap_pw1pw2_140 487 13.2 0.245 0.259 1.525 1.566 acc_transpose_blocks_sync 82296 16.5 1.387 1.553 1.387 1.553 fft3d_ps 1201 14.6 0.553 0.601 1.371 1.395 wfi_extrapolate 11 7.9 0.001 0.001 1.342 1.342 grid_collocate_task_list 119 9.7 1.248 1.330 1.248 1.330 jit_kernel_multiply 7 16.0 0.493 1.315 0.493 1.315 potential_pw2rs 119 12.3 0.009 0.010 1.307 1.311 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.288 1.310 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.246 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.696 1.220 cp_fm_upper_to_full 72 14.2 0.813 1.157 0.813 1.157 dbcsr_complete_redistribute 329 12.2 0.197 0.224 0.841 1.116 qs_energies_init_hamiltonians 11 5.9 0.002 0.005 1.074 1.075 make_images_data 4572 15.5 0.048 0.052 0.871 1.002 transfer_rs2pw 487 10.6 0.004 0.005 0.900 0.992 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.773 0.974 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.636 0.904 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.877 mp_alltoall_d11v 2130 13.8 0.803 0.872 0.803 0.872 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.814 0.828 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.814 0.819 transfer_pw2rs 487 13.2 0.004 0.004 0.747 0.751 mp_alltoall_i22 627 13.8 0.438 0.745 0.438 0.745 cp_fm_cholesky_invert 11 10.9 0.730 0.733 0.730 0.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.358000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.181818, yerr=3.270201 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 613.150720E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.027 27.994 27.996 qs_mol_dyn_low 1 2.0 0.003 0.003 27.834 27.842 qs_forces 11 3.9 0.002 0.002 27.775 27.776 qs_energies 11 4.9 0.001 0.001 26.079 26.081 scf_env_do_scf 11 5.9 0.000 0.001 21.460 21.460 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.065 19.065 velocity_verlet 10 3.0 0.001 0.001 14.454 14.457 dbcsr_multiply_generic 2286 12.5 0.094 0.099 12.835 12.925 qs_scf_new_mos 108 7.5 0.001 0.001 11.551 11.581 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.550 11.580 ot_scf_mini 108 9.5 0.002 0.002 10.846 10.872 multiply_cannon 2286 13.5 0.224 0.232 10.332 10.851 multiply_cannon_loop 2286 14.5 0.636 0.656 9.419 9.566 ot_mini 108 10.5 0.001 0.001 6.245 6.275 multiply_cannon_multrec 9144 15.5 1.655 1.958 5.910 6.184 rebuild_ks_matrix 119 8.3 0.000 0.000 5.689 5.710 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.689 5.710 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.060 5.079 qs_ot_get_derivative 108 11.5 0.001 0.001 4.970 4.997 dbcsr_mm_accdrv_process 12550 15.8 3.524 4.172 4.146 4.213 sum_up_and_integrate 119 10.3 0.001 0.001 3.386 3.391 integrate_v_rspace 119 11.3 0.003 0.003 3.376 3.381 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.271 3.277 calculate_rho_elec 119 8.7 0.060 0.061 3.271 3.276 init_scf_run 11 5.9 0.000 0.001 3.156 3.156 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.155 3.155 qs_ot_get_p 119 10.4 0.001 0.001 2.734 2.767 init_scf_loop 11 6.9 0.000 0.000 2.376 2.378 calculate_first_density_matrix 1 7.0 0.000 0.000 2.038 2.039 pw_transfer 1439 11.6 0.065 0.068 1.933 1.942 grid_integrate_task_list 119 12.3 1.878 1.931 1.878 1.931 make_m2s 4572 13.5 0.033 0.035 1.757 1.916 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.840 1.850 make_images 4572 14.5 0.269 0.298 1.668 1.825 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.781 1.782 calculate_dm_sparse 119 9.5 0.000 0.000 1.735 1.751 density_rs2pw 119 9.7 0.003 0.004 1.647 1.748 mp_waitall_1 115863 16.7 1.316 1.740 1.316 1.740 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.700 1.723 prepare_preconditioner 11 7.9 0.000 0.000 1.667 1.671 make_preconditioner 11 8.9 0.000 0.000 1.667 1.671 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.558 1.585 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.542 1.543 fft_wrap_pw1pw2_140 487 13.2 0.323 0.331 1.523 1.534 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.512 1.513 acc_transpose_blocks 9144 15.5 0.041 0.042 1.411 1.440 grid_collocate_task_list 119 9.7 1.296 1.392 1.296 1.392 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.355 1.364 jit_kernel_multiply 8 15.4 0.582 1.352 0.582 1.352 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.312 1.327 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.265 1.274 cp_fm_diag_elpa_base 50 14.0 1.239 1.257 1.264 1.272 ot_diis_step 108 11.5 0.013 0.013 1.264 1.264 fft3d_ps 1201 14.6 0.557 0.570 1.253 1.260 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.254 1.254 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.241 apply_single 119 13.6 0.000 0.000 1.210 1.240 potential_pw2rs 119 12.3 0.010 0.011 1.195 1.196 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.126 1.132 wfi_extrapolate 11 7.9 0.001 0.001 1.067 1.067 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.758 0.989 make_images_data 4572 15.5 0.042 0.046 0.758 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.878 0.928 mp_alltoall_d11v 2130 13.8 0.776 0.838 0.776 0.838 cp_fm_cholesky_invert 11 10.9 0.827 0.830 0.827 0.830 transfer_rs2pw 487 10.6 0.004 0.005 0.741 0.828 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.802 0.809 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.750 0.753 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.701 0.750 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.366 0.747 acc_transpose_blocks_sync 27432 16.5 0.714 0.742 0.714 0.742 mp_allgather_i34 2286 14.5 0.231 0.653 0.231 0.653 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.640 0.642 transfer_pw2rs 487 13.2 0.003 0.004 0.636 0.637 mp_alltoall_z22v 1201 16.6 0.570 0.604 0.570 0.604 qs_create_task_list 11 7.9 0.000 0.001 0.539 0.564 generate_qs_task_list 11 8.9 0.188 0.210 0.539 0.564 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.996000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=583.818182, yerr=3.432947 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 772.390912E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.030 42.952 42.952 qs_mol_dyn_low 1 2.0 0.003 0.003 42.714 42.722 qs_forces 11 3.9 0.002 0.002 42.614 42.616 qs_energies 11 4.9 0.001 0.001 40.618 40.622 scf_env_do_scf 11 5.9 0.001 0.001 34.972 34.972 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.102 27.104 velocity_verlet 10 3.0 0.035 0.036 24.181 24.188 dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.186 19.299 qs_scf_new_mos 108 7.5 0.001 0.001 17.648 17.742 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.647 17.741 ot_scf_mini 108 9.5 0.002 0.002 16.486 16.583 multiply_cannon 2286 13.5 0.305 0.314 15.137 15.918 multiply_cannon_loop 2286 14.5 0.866 0.890 13.845 14.662 ot_mini 108 10.5 0.001 0.001 10.132 10.243 multiply_cannon_multrec 9144 15.5 3.454 4.916 8.812 8.942 qs_ot_get_derivative 108 11.5 0.001 0.001 8.048 8.144 init_scf_loop 11 6.9 0.000 0.000 7.842 7.845 rebuild_ks_matrix 119 8.3 0.000 0.001 7.141 7.278 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.141 7.278 prepare_preconditioner 11 7.9 0.000 0.000 6.882 6.896 make_preconditioner 11 8.9 0.000 0.000 6.882 6.895 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.432 6.772 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.434 6.559 dbcsr_mm_accdrv_process 12550 15.8 4.481 5.992 5.224 6.524 cp_fm_upper_to_full 72 14.2 3.164 4.555 3.164 4.555 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.067 4.075 calculate_rho_elec 119 8.7 0.118 0.121 4.067 4.074 sum_up_and_integrate 119 10.3 0.001 0.001 3.819 3.825 integrate_v_rspace 119 11.3 0.003 0.004 3.808 3.815 init_scf_run 11 5.9 0.000 0.001 3.590 3.590 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.590 3.590 qs_ot_get_p 119 10.4 0.001 0.001 3.389 3.522 mp_waitall_1 94719 16.7 2.368 3.275 2.368 3.275 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.802 3.227 dbcsr_complete_redistribute 329 12.2 0.292 0.297 2.009 2.828 pw_transfer 1439 11.6 0.068 0.069 2.598 2.603 make_m2s 4572 13.5 0.037 0.038 2.413 2.589 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.255 2.547 apply_single 119 13.6 0.000 0.000 2.255 2.547 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.500 2.505 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.684 2.488 make_images 4572 14.5 0.351 0.383 2.293 2.469 mp_alltoall_i22 627 13.8 1.422 2.254 1.422 2.254 calculate_dm_sparse 119 9.5 0.000 0.000 2.235 2.252 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.445 2.243 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.387 2.195 grid_integrate_task_list 119 12.3 2.108 2.149 2.108 2.149 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.084 2.134 fft_wrap_pw1pw2_140 487 13.2 0.574 0.579 2.103 2.111 density_rs2pw 119 9.7 0.003 0.004 2.066 2.108 calculate_first_density_matrix 1 7.0 0.000 0.000 2.102 2.103 ot_diis_step 108 11.5 0.014 0.015 2.060 2.060 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.993 1.994 acc_transpose_blocks 9144 15.5 0.044 0.045 1.813 1.853 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.820 1.821 qs_energies_init_hamiltonians 11 5.9 0.003 0.004 1.776 1.777 mp_sum_l 7287 12.8 1.091 1.754 1.091 1.754 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.635 1.636 fft3d_ps 1201 14.6 0.594 0.607 1.598 1.602 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.557 1.597 grid_collocate_task_list 119 9.7 1.542 1.592 1.542 1.592 cp_fm_cholesky_invert 11 10.9 1.467 1.470 1.467 1.470 wfi_extrapolate 11 7.9 0.001 0.001 1.426 1.426 hybrid_alltoall_any 4725 16.4 0.089 0.148 1.105 1.375 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.326 1.345 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.342 1.342 cp_fm_diag_elpa_base 50 14.0 1.198 1.250 1.341 1.341 potential_pw2rs 119 12.3 0.014 0.015 1.281 1.282 make_images_data 4572 15.5 0.046 0.049 1.044 1.273 mp_alltoall_d11v 2130 13.8 1.211 1.266 1.211 1.266 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.237 1.245 acc_transpose_blocks_sync 27432 16.5 1.109 1.146 1.109 1.146 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.103 1.124 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.995 1.025 qs_create_task_list 11 7.9 0.000 0.001 0.928 0.940 generate_qs_task_list 11 8.9 0.367 0.387 0.927 0.940 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.917 0.930 mp_alltoall_z22v 1201 16.6 0.869 0.885 0.869 0.885 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.952000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=722.636364, yerr=15.040991 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 501.710848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 2123256. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.025 83.491 83.492 qs_mol_dyn_low 1 2.0 0.003 0.003 83.223 83.236 qs_forces 11 3.9 0.003 0.003 83.149 83.151 qs_energies 11 4.9 0.001 0.002 80.236 80.257 scf_env_do_scf 11 5.9 0.000 0.001 71.376 71.380 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.692 65.693 dbcsr_multiply_generic 2055 12.4 0.110 0.111 51.477 51.753 qs_scf_new_mos 99 7.5 0.001 0.001 48.188 48.319 qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.188 48.319 ot_scf_mini 99 9.5 0.002 0.002 45.795 45.895 velocity_verlet 10 3.0 0.001 0.002 44.406 44.407 multiply_cannon 2055 13.4 0.178 0.185 42.779 43.889 multiply_cannon_loop 2055 14.4 1.794 1.839 41.748 42.915 ot_mini 99 10.5 0.001 0.001 27.038 27.163 qs_ot_get_derivative 99 11.5 0.001 0.001 20.165 20.333 multiply_cannon_multrec 49320 15.4 11.351 12.011 17.344 17.958 rebuild_ks_matrix 110 8.3 0.000 0.000 14.825 14.963 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.824 14.963 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.012 13.134 mp_waitall_1 220248 16.4 11.211 12.100 11.211 12.100 qs_ot_get_p 110 10.4 0.001 0.001 10.134 10.252 multiply_cannon_sync_h2d 49320 15.4 9.550 10.156 9.550 10.156 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.890 8.424 multiply_cannon_metrocomm3 49320 15.4 0.082 0.085 6.705 7.850 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.227 7.780 apply_single 110 13.6 0.000 0.000 7.227 7.780 sum_up_and_integrate 110 10.3 0.002 0.003 7.215 7.228 integrate_v_rspace 110 11.3 0.003 0.003 7.190 7.209 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.859 6.885 init_scf_run 11 5.9 0.000 0.001 6.788 6.788 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.788 6.788 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.569 6.696 calculate_rho_elec 110 8.6 0.021 0.025 6.569 6.696 ot_diis_step 99 11.5 0.006 0.006 6.627 6.627 dbcsr_mm_accdrv_process 87628 16.1 3.055 3.133 5.864 6.122 cp_dbcsr_syevd 48 12.0 0.002 0.003 6.030 6.030 init_scf_loop 11 6.9 0.000 0.000 5.658 5.658 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.417 5.449 cp_fm_diag_elpa_base 48 14.0 5.402 5.436 5.415 5.447 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.332 5.388 mp_sum_l 6594 12.7 4.222 4.983 4.222 4.983 make_m2s 4110 13.4 0.060 0.065 4.009 4.167 wfi_extrapolate 11 7.9 0.001 0.001 4.112 4.112 make_images 4110 14.4 0.177 0.190 3.913 4.075 calculate_dm_sparse 110 9.5 0.001 0.001 3.755 3.853 density_rs2pw 110 9.6 0.004 0.005 3.597 3.763 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.606 3.610 multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.480 3.556 grid_integrate_task_list 110 12.3 3.255 3.431 3.255 3.431 prepare_preconditioner 11 7.9 0.000 0.000 3.394 3.416 make_preconditioner 11 8.9 0.000 0.000 3.394 3.416 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.329 3.385 pw_transfer 1331 11.6 0.055 0.065 3.285 3.382 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.196 3.297 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.222 3.261 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.174 3.224 fft_wrap_pw1pw2_140 451 13.1 0.389 0.428 2.707 2.822 potential_pw2rs 110 12.3 0.005 0.006 2.786 2.818 acc_transpose_blocks 49320 15.4 0.214 0.222 2.559 2.612 calculate_first_density_matrix 1 7.0 0.000 0.000 2.572 2.581 fft3d_ps 1111 14.6 0.793 0.881 2.491 2.562 jit_kernel_multiply 13 15.9 2.531 2.548 2.531 2.548 mp_alltoall_d11v 2046 13.8 2.140 2.537 2.140 2.537 grid_collocate_task_list 110 9.6 2.159 2.274 2.159 2.274 transfer_rs2pw 451 10.6 0.005 0.006 2.040 2.199 mp_waitany 14300 13.8 1.838 2.077 1.838 2.077 mp_sum_d 3889 11.9 1.483 1.963 1.483 1.963 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.943 1.961 make_images_data 4110 15.4 0.044 0.047 1.810 1.952 transfer_pw2rs 451 13.1 0.006 0.007 1.895 1.920 cp_fm_cholesky_invert 11 10.9 1.874 1.878 1.874 1.878 hybrid_alltoall_any 4261 16.3 0.085 0.487 1.567 1.835 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.649 1.678 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.492000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=3.069444 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 591.958016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 3451230. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 67.946 67.947 qs_mol_dyn_low 1 2.0 0.003 0.003 67.723 67.733 qs_forces 11 3.9 0.003 0.003 67.657 67.658 qs_energies 11 4.9 0.001 0.002 64.354 64.358 scf_env_do_scf 11 5.9 0.000 0.001 55.919 55.923 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.500 48.500 dbcsr_multiply_generic 2055 12.4 0.118 0.123 37.770 37.947 velocity_verlet 10 3.0 0.001 0.001 35.714 35.715 qs_scf_new_mos 99 7.5 0.001 0.001 32.817 32.981 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.817 32.980 multiply_cannon 2055 13.4 0.223 0.243 31.276 32.368 ot_scf_mini 99 9.5 0.003 0.003 31.151 31.299 multiply_cannon_loop 2055 14.4 1.163 1.186 30.028 30.871 ot_mini 99 10.5 0.001 0.001 18.244 18.397 multiply_cannon_multrec 24660 15.4 7.024 9.052 14.035 15.984 rebuild_ks_matrix 110 8.3 0.000 0.000 13.428 13.593 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.428 13.593 qs_ot_get_derivative 99 11.5 0.001 0.001 12.489 12.635 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.812 11.955 mp_waitall_1 176588 16.5 7.400 9.895 7.400 9.895 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.097 7.771 multiply_cannon_sync_h2d 24660 15.4 6.390 7.686 6.390 7.686 init_scf_loop 11 6.9 0.000 0.000 7.385 7.386 dbcsr_mm_accdrv_process 52282 16.1 5.541 6.154 6.842 7.142 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.452 7.090 apply_single 110 13.6 0.000 0.001 6.452 7.090 qs_ot_get_p 110 10.4 0.001 0.001 6.267 6.471 sum_up_and_integrate 110 10.3 0.001 0.002 6.292 6.307 integrate_v_rspace 110 11.3 0.002 0.003 6.265 6.278 init_scf_run 11 5.9 0.000 0.001 6.079 6.080 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.079 6.079 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.795 5.806 calculate_rho_elec 110 8.6 0.039 0.047 5.794 5.805 ot_diis_step 99 11.5 0.010 0.010 5.707 5.707 prepare_preconditioner 11 7.9 0.000 0.000 5.396 5.419 make_preconditioner 11 8.9 0.000 0.000 5.396 5.419 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.693 5.419 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.961 5.114 make_m2s 4110 13.4 0.057 0.059 4.129 4.605 make_images 4110 14.4 0.408 0.469 4.020 4.493 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.408 4.427 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.950 3.950 pw_transfer 1331 11.6 0.066 0.070 3.467 3.610 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.360 3.501 wfi_extrapolate 11 7.9 0.001 0.001 3.500 3.500 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.400 3.412 cp_fm_diag_elpa_base 48 14.0 3.354 3.377 3.397 3.409 grid_integrate_task_list 110 12.3 3.174 3.353 3.174 3.353 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.252 3.333 density_rs2pw 110 9.6 0.004 0.005 3.042 3.315 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.246 3.248 fft_wrap_pw1pw2_140 451 13.1 0.460 0.474 2.900 3.045 calculate_dm_sparse 110 9.5 0.001 0.001 2.997 3.024 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.901 2.965 hybrid_alltoall_any 4261 16.3 0.106 0.447 1.973 2.764 make_images_data 4110 15.4 0.049 0.053 2.251 2.743 fft3d_ps 1111 14.6 1.110 1.337 2.457 2.608 cp_fm_cholesky_invert 11 10.9 2.488 2.495 2.488 2.495 calculate_first_density_matrix 1 7.0 0.000 0.000 2.483 2.486 mp_sum_l 6594 12.7 1.727 2.367 1.727 2.367 grid_collocate_task_list 110 9.6 2.171 2.313 2.171 2.313 potential_pw2rs 110 12.3 0.009 0.009 2.175 2.183 acc_transpose_blocks 24660 15.4 0.116 0.120 1.980 2.010 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.951 1.972 mp_alltoall_d11v 2046 13.8 1.728 1.899 1.728 1.899 jit_kernel_multiply 10 16.3 0.936 1.888 0.936 1.888 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 1.850 1.850 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.771 1.789 transfer_rs2pw 451 10.6 0.006 0.007 1.381 1.734 multiply_cannon_metrocomm4 22605 15.4 0.079 0.085 0.773 1.692 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.567 1.577 mp_irecv_dv 57340 16.2 0.642 1.569 0.642 1.569 mp_allgather_i34 2055 14.4 0.557 1.564 0.557 1.564 mp_waitany 10164 13.8 1.156 1.528 1.156 1.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.389 1.490 dbcsr_complete_redistribute 325 12.2 0.242 0.334 1.121 1.385 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.947000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.181818, yerr=6.846607 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 665.538560E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 59.219 59.220 qs_mol_dyn_low 1 2.0 0.003 0.005 58.959 58.969 qs_forces 11 3.9 0.003 0.003 58.892 58.893 qs_energies 11 4.9 0.002 0.006 55.741 55.745 scf_env_do_scf 11 5.9 0.001 0.001 47.823 47.823 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.330 39.332 velocity_verlet 10 3.0 0.001 0.002 32.194 32.195 dbcsr_multiply_generic 2055 12.4 0.109 0.114 28.522 28.814 qs_scf_new_mos 99 7.5 0.001 0.001 24.862 24.980 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.861 24.979 ot_scf_mini 99 9.5 0.002 0.003 23.619 23.759 multiply_cannon 2055 13.4 0.216 0.226 22.357 23.383 multiply_cannon_loop 2055 14.4 0.814 0.844 21.312 22.378 ot_mini 99 10.5 0.001 0.001 13.621 13.759 rebuild_ks_matrix 110 8.3 0.000 0.000 12.049 12.217 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.032 12.048 12.216 multiply_cannon_multrec 16440 15.4 3.606 4.698 9.803 10.850 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.633 10.788 mp_waitall_1 139946 16.5 6.905 10.174 6.905 10.174 qs_ot_get_derivative 99 11.5 0.001 0.001 9.175 9.317 init_scf_loop 11 6.9 0.004 0.033 8.458 8.460 multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.407 7.562 prepare_preconditioner 11 7.9 0.000 0.000 6.644 6.662 make_preconditioner 11 8.9 0.000 0.001 6.644 6.662 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.988 6.340 dbcsr_mm_accdrv_process 34862 16.1 5.324 5.767 6.044 6.242 sum_up_and_integrate 110 10.3 0.002 0.003 6.220 6.235 integrate_v_rspace 110 11.3 0.003 0.003 6.194 6.209 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.666 5.676 calculate_rho_elec 110 8.6 0.059 0.059 5.665 5.676 init_scf_run 11 5.9 0.000 0.001 5.465 5.466 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.465 5.465 qs_ot_get_p 110 10.4 0.001 0.001 5.204 5.386 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.901 5.358 apply_single 110 13.6 0.000 0.000 4.901 5.358 ot_diis_step 99 11.5 0.014 0.040 4.416 4.417 make_m2s 4110 13.4 0.049 0.051 4.090 4.363 make_images 4110 14.4 0.399 0.521 3.975 4.248 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.151 3.811 multiply_cannon_sync_h2d 16440 15.4 3.252 3.771 3.252 3.771 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.595 3.599 pw_transfer 1331 11.6 0.066 0.073 3.509 3.520 grid_integrate_task_list 110 12.3 3.206 3.462 3.206 3.462 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.402 3.416 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.228 3.228 density_rs2pw 110 9.6 0.004 0.005 2.909 3.162 fft_wrap_pw1pw2_140 451 13.1 0.579 0.586 2.955 2.968 wfi_extrapolate 11 7.9 0.001 0.003 2.930 2.930 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.805 2.807 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.708 2.718 cp_fm_diag_elpa_base 48 14.0 2.644 2.672 2.707 2.717 make_images_data 4110 15.4 0.046 0.051 2.295 2.649 hybrid_alltoall_any 4261 16.3 0.109 0.381 2.082 2.633 cp_fm_cholesky_invert 11 10.9 2.555 2.561 2.555 2.561 calculate_dm_sparse 110 9.5 0.001 0.001 2.506 2.536 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.478 2.530 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.406 2.485 multiply_cannon_metrocomm4 14385 15.4 0.049 0.054 0.879 2.459 calculate_first_density_matrix 1 7.0 0.000 0.002 2.446 2.447 grid_collocate_task_list 110 9.6 2.214 2.398 2.214 2.398 fft3d_ps 1111 14.6 1.089 1.096 2.345 2.360 mp_irecv_dv 48980 15.7 0.802 2.324 0.802 2.324 potential_pw2rs 110 12.3 0.011 0.012 2.091 2.096 mp_sum_l 6594 12.7 1.449 2.049 1.449 2.049 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 2.020 2.021 mp_alltoall_d11v 2046 13.8 1.754 1.978 1.754 1.978 dbcsr_complete_redistribute 325 12.2 0.328 0.354 1.408 1.869 cp_fm_upper_to_full 70 14.2 1.402 1.771 1.402 1.771 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.650 acc_transpose_blocks 16440 15.4 0.077 0.079 1.568 1.611 cp_fm_cholesky_decompose 22 10.9 1.542 1.563 1.542 1.563 transfer_rs2pw 451 10.6 0.005 0.006 1.253 1.501 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.469 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.448 1.462 mp_waitany 17072 13.8 1.133 1.422 1.133 1.422 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.967 1.417 mp_allgather_i34 2055 14.4 0.355 1.384 0.355 1.384 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.275 1.282 qs_env_update_s_mstruct 11 6.9 0.012 0.025 1.109 1.198 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.220000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.545455, yerr=8.489176 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 723.087360E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.029 64.907 64.908 qs_mol_dyn_low 1 2.0 0.003 0.003 64.685 64.697 qs_forces 11 3.9 0.003 0.003 64.613 64.614 qs_energies 11 4.9 0.001 0.002 61.236 61.242 scf_env_do_scf 11 5.9 0.000 0.001 53.072 53.075 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.634 41.635 velocity_verlet 10 3.0 0.001 0.001 36.909 36.911 dbcsr_multiply_generic 2055 12.4 0.116 0.122 30.413 30.630 qs_scf_new_mos 99 7.5 0.001 0.001 27.230 27.315 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.230 27.315 ot_scf_mini 99 9.5 0.002 0.003 25.546 25.635 multiply_cannon 2055 13.4 0.237 0.253 23.402 24.848 multiply_cannon_loop 2055 14.4 1.391 1.480 22.060 22.704 ot_mini 99 10.5 0.001 0.001 14.732 14.852 multiply_cannon_multrec 24660 15.4 4.079 6.759 12.990 13.985 rebuild_ks_matrix 110 8.3 0.000 0.000 11.809 11.934 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.809 11.934 init_scf_loop 11 6.9 0.000 0.000 11.399 11.399 qs_ot_get_derivative 99 11.5 0.001 0.001 10.541 10.633 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.425 10.537 dbcsr_mm_accdrv_process 52304 16.0 7.765 9.236 8.756 9.728 prepare_preconditioner 11 7.9 0.000 0.000 9.686 9.702 make_preconditioner 11 8.9 0.000 0.000 9.686 9.702 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.954 9.389 sum_up_and_integrate 110 10.3 0.001 0.002 6.160 6.173 integrate_v_rspace 110 11.3 0.003 0.003 6.134 6.146 mp_waitall_1 121746 16.5 4.133 6.016 4.133 6.016 qs_ot_get_p 110 10.4 0.001 0.001 5.734 5.873 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.755 5.765 calculate_rho_elec 110 8.6 0.078 0.081 5.754 5.764 make_m2s 4110 13.4 0.059 0.061 5.369 5.630 make_images 4110 14.4 0.577 0.700 5.229 5.486 init_scf_run 11 5.9 0.000 0.001 5.450 5.450 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.450 5.450 cp_fm_upper_to_full 70 14.2 3.329 4.811 3.329 4.811 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.063 4.176 apply_single 110 13.6 0.000 0.000 4.063 4.176 ot_diis_step 99 11.5 0.011 0.011 4.151 4.151 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.890 3.910 dbcsr_complete_redistribute 325 12.2 0.421 0.471 2.588 3.703 pw_transfer 1331 11.6 0.065 0.073 3.597 3.631 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.490 3.526 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.484 3.522 grid_integrate_task_list 110 12.3 3.289 3.423 3.289 3.423 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.338 3.399 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.328 3.328 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.397 3.239 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.077 3.179 fft_wrap_pw1pw2_140 451 13.1 0.610 0.632 3.011 3.051 density_rs2pw 110 9.6 0.004 0.004 2.876 3.020 calculate_dm_sparse 110 9.5 0.001 0.001 2.982 3.017 wfi_extrapolate 11 7.9 0.001 0.001 2.992 2.992 make_images_data 4110 15.4 0.049 0.053 2.645 2.945 hybrid_alltoall_any 4261 16.3 0.122 0.457 2.286 2.902 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.724 2.805 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.796 2.805 cp_fm_diag_elpa_base 48 14.0 2.651 2.708 2.793 2.803 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.791 2.793 mp_alltoall_i22 605 13.7 1.631 2.790 1.631 2.790 cp_fm_cholesky_invert 11 10.9 2.589 2.596 2.589 2.596 acc_transpose_blocks 24660 15.4 0.113 0.117 2.387 2.564 multiply_cannon_sync_h2d 24660 15.4 2.364 2.545 2.364 2.545 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.436 2.476 grid_collocate_task_list 110 9.6 2.265 2.427 2.265 2.427 fft3d_ps 1111 14.6 1.083 1.115 2.372 2.388 calculate_first_density_matrix 1 7.0 0.000 0.001 2.364 2.367 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.220 2.221 potential_pw2rs 110 12.3 0.013 0.014 1.986 1.989 mp_alltoall_d11v 2046 13.8 1.727 1.890 1.727 1.890 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.794 1.837 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.612 1.714 cp_fm_cholesky_decompose 22 10.9 1.619 1.656 1.619 1.656 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.624 1.635 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.544 1.562 acc_transpose_blocks_sync 73980 16.4 1.371 1.535 1.371 1.535 mp_allgather_i34 2055 14.4 0.426 1.512 0.426 1.512 mp_sum_l 6594 12.7 0.951 1.475 0.951 1.475 multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.866 1.408 mp_irecv_dv 62702 16.1 0.759 1.326 0.759 1.326 transfer_rs2pw 451 10.6 0.005 0.005 1.150 1.306 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.908000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.909091, yerr=5.727994 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 853.258240E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.028 54.591 54.592 qs_mol_dyn_low 1 2.0 0.003 0.003 54.349 54.380 qs_forces 11 3.9 0.003 0.003 54.279 54.279 qs_energies 11 4.9 0.046 0.050 50.641 50.646 scf_env_do_scf 11 5.9 0.000 0.001 42.330 42.330 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.732 34.733 velocity_verlet 10 3.0 0.001 0.001 30.799 30.803 dbcsr_multiply_generic 2055 12.4 0.105 0.109 23.100 23.284 qs_scf_new_mos 99 7.5 0.001 0.001 20.378 20.423 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.377 20.423 ot_scf_mini 99 9.5 0.002 0.002 19.134 19.153 multiply_cannon 2055 13.4 0.238 0.247 17.597 19.063 multiply_cannon_loop 2055 14.4 0.597 0.616 16.335 16.731 rebuild_ks_matrix 110 8.3 0.000 0.000 11.501 11.517 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.500 11.516 ot_mini 99 10.5 0.001 0.001 10.644 10.657 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.228 10.242 multiply_cannon_multrec 8220 15.4 3.172 4.316 7.572 8.423 init_scf_loop 11 6.9 0.000 0.000 7.552 7.553 mp_waitall_1 103326 16.6 5.812 7.369 5.812 7.369 qs_ot_get_derivative 99 11.5 0.001 0.001 6.970 6.988 sum_up_and_integrate 110 10.3 0.001 0.002 6.136 6.150 integrate_v_rspace 110 11.3 0.003 0.003 6.109 6.123 prepare_preconditioner 11 7.9 0.000 0.000 5.928 5.934 make_preconditioner 11 8.9 0.000 0.000 5.928 5.934 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.870 5.881 calculate_rho_elec 110 8.6 0.114 0.114 5.870 5.881 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.500 5.576 dbcsr_mm_accdrv_process 17442 15.9 3.067 3.951 4.262 5.137 init_scf_run 11 5.9 0.000 0.001 5.115 5.115 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.115 5.115 qs_ot_get_p 110 10.4 0.001 0.001 4.563 4.579 make_m2s 4110 13.4 0.038 0.039 4.173 4.465 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.022 4.422 make_images 4110 14.4 0.648 0.709 4.043 4.335 pw_transfer 1331 11.6 0.066 0.073 3.775 3.793 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.715 3.771 apply_single 110 13.6 0.000 0.000 3.715 3.770 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.667 3.687 ot_diis_step 99 11.5 0.012 0.012 3.652 3.652 grid_integrate_task_list 110 12.3 3.372 3.474 3.372 3.474 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.231 3.236 fft_wrap_pw1pw2_140 451 13.1 0.778 0.788 3.180 3.206 density_rs2pw 110 9.6 0.004 0.004 2.865 3.008 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.892 2.893 cp_fm_cholesky_invert 11 10.9 2.798 2.801 2.798 2.801 hybrid_alltoall_any 4261 16.3 0.200 0.846 2.262 2.784 wfi_extrapolate 11 7.9 0.001 0.001 2.688 2.689 qs_energies_init_hamiltonians 11 5.9 0.011 0.016 2.682 2.683 make_images_data 4110 15.4 0.041 0.047 2.242 2.623 grid_collocate_task_list 110 9.6 2.368 2.572 2.368 2.572 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.559 2.560 calculate_dm_sparse 110 9.5 0.001 0.001 2.461 2.504 multiply_cannon_sync_h2d 8220 15.4 2.382 2.467 2.382 2.467 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.344 2.352 cp_fm_diag_elpa_base 48 14.0 2.288 2.310 2.343 2.350 fft3d_ps 1111 14.6 1.133 1.164 2.333 2.345 calculate_first_density_matrix 1 7.0 0.000 0.000 2.332 2.333 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.197 2.223 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 2.011 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.985 2.008 potential_pw2rs 110 12.3 0.015 0.016 1.927 1.930 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.886 1.894 mp_alltoall_d11v 2046 13.8 1.698 1.850 1.698 1.850 cp_fm_cholesky_decompose 22 10.9 1.666 1.691 1.666 1.691 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.492 1.604 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.598 1.601 mp_allgather_i34 2055 14.4 0.433 1.536 0.433 1.536 dbcsr_complete_redistribute 325 12.2 0.570 0.594 1.430 1.533 jit_kernel_multiply 9 15.6 0.883 1.521 0.883 1.521 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.420 1.433 acc_transpose_blocks 8220 15.4 0.039 0.040 1.344 1.379 qs_create_task_list 11 7.9 0.000 0.001 1.209 1.307 generate_qs_task_list 11 8.9 0.373 0.441 1.208 1.307 transfer_rs2pw 451 10.6 0.005 0.005 1.094 1.268 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.195 1.234 mp_waitany 9240 13.8 1.045 1.209 1.045 1.209 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.592000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=802.818182, yerr=9.232533 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 1.429819E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 86.599 86.599 qs_mol_dyn_low 1 2.0 0.003 0.003 86.299 86.309 qs_forces 11 3.9 0.003 0.003 86.229 86.230 qs_energies 11 4.9 0.002 0.002 82.130 82.131 scf_env_do_scf 11 5.9 0.000 0.001 72.156 72.156 velocity_verlet 10 3.0 0.002 0.002 55.480 55.487 scf_env_do_scf_inner_loop 99 6.5 0.020 0.023 43.860 43.862 dbcsr_multiply_generic 2055 12.4 0.120 0.126 29.462 29.567 init_scf_loop 11 6.9 0.000 0.000 28.224 28.228 qs_scf_new_mos 99 7.5 0.001 0.001 26.706 26.749 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.705 26.748 prepare_preconditioner 11 7.9 0.000 0.000 26.238 26.247 make_preconditioner 11 8.9 0.000 0.000 26.238 26.247 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.357 25.725 ot_scf_mini 99 9.5 0.002 0.002 24.901 24.940 multiply_cannon 2055 13.4 0.332 0.354 22.489 23.118 multiply_cannon_loop 2055 14.4 0.820 0.849 20.725 21.012 cp_fm_upper_to_full 70 14.2 12.709 18.328 12.709 18.328 ot_mini 99 10.5 0.001 0.001 14.097 14.136 rebuild_ks_matrix 110 8.3 0.001 0.001 13.482 13.536 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.482 13.536 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.225 12.273 dbcsr_complete_redistribute 325 12.2 1.031 1.064 7.442 10.686 multiply_cannon_multrec 8220 15.4 4.045 4.212 9.764 9.889 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.432 9.679 qs_ot_get_derivative 99 11.5 0.001 0.001 9.468 9.507 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.865 9.075 mp_alltoall_i22 605 13.7 5.502 8.775 5.502 8.775 mp_waitall_1 84994 16.7 7.463 8.293 7.463 8.293 qs_rho_update_rho_low 110 7.6 0.000 0.001 7.038 7.072 calculate_rho_elec 110 8.6 0.225 0.225 7.038 7.072 sum_up_and_integrate 110 10.3 0.002 0.002 6.678 6.693 integrate_v_rspace 110 11.3 0.004 0.004 6.649 6.665 dbcsr_mm_accdrv_process 11614 15.7 3.795 4.117 5.571 5.781 init_scf_run 11 5.9 0.000 0.001 5.719 5.719 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.719 5.719 make_m2s 4110 13.4 0.043 0.044 5.218 5.681 qs_ot_get_p 110 10.4 0.001 0.001 5.522 5.569 make_images 4110 14.4 0.890 0.942 5.030 5.492 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.937 5.235 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.765 5.217 apply_single 110 13.6 0.000 0.000 4.765 5.216 cp_fm_cholesky_invert 11 10.9 5.161 5.166 5.161 5.166 pw_transfer 1331 11.6 0.074 0.075 4.866 4.874 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.748 4.757 ot_diis_step 99 11.5 0.015 0.016 4.609 4.609 fft_wrap_pw1pw2_140 451 13.1 1.279 1.287 4.154 4.162 qs_ot_p2m_diag 48 11.0 0.150 0.155 3.947 3.957 grid_integrate_task_list 110 12.3 3.677 3.737 3.677 3.737 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.651 3.653 density_rs2pw 110 9.6 0.004 0.004 3.478 3.491 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.993 3.459 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.433 3.434 hybrid_alltoall_any 4261 16.3 0.262 0.563 2.794 3.396 wfi_extrapolate 11 7.9 0.001 0.001 3.293 3.293 make_images_data 4110 15.4 0.046 0.049 2.687 3.285 calculate_dm_sparse 110 9.5 0.001 0.001 3.183 3.209 multiply_cannon_sync_h2d 8220 15.4 3.131 3.165 3.131 3.165 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.913 2.917 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.850 2.850 cp_fm_diag_elpa_base 48 14.0 2.310 2.510 2.848 2.848 fft3d_ps 1111 14.6 1.295 1.303 2.802 2.811 grid_collocate_task_list 110 9.6 2.669 2.680 2.669 2.680 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.641 2.663 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.410 2.428 calculate_first_density_matrix 1 7.0 0.000 0.000 2.313 2.313 potential_pw2rs 110 12.3 0.022 0.022 2.228 2.230 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.166 2.218 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.112 2.206 mp_alltoall_d11v 2046 13.8 2.027 2.083 2.027 2.083 cp_fm_cholesky_decompose 22 10.9 1.953 1.969 1.953 1.969 qs_create_task_list 11 7.9 0.000 0.001 1.879 1.920 generate_qs_task_list 11 8.9 0.730 0.783 1.878 1.920 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.856 1.862 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.765 1.808 jit_kernel_multiply 10 15.3 1.580 1.785 1.580 1.785 acc_transpose_blocks 8220 15.4 0.040 0.041 1.712 1.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.599000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1273.818182, yerr=66.702621 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 629.194752E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 3006175. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.026 206.224 206.322 qs_mol_dyn_low 1 2.0 0.003 0.003 205.793 205.808 qs_forces 11 3.9 0.005 0.005 205.706 205.707 qs_energies 11 4.9 0.002 0.002 200.108 200.125 scf_env_do_scf 11 5.9 0.001 0.001 183.573 183.577 scf_env_do_scf_inner_loop 117 6.6 0.002 0.008 163.298 163.299 dbcsr_multiply_generic 2507 12.6 0.182 0.185 125.682 126.149 qs_scf_new_mos 117 7.6 0.001 0.001 124.151 124.450 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.151 124.449 velocity_verlet 10 3.0 0.001 0.001 122.876 122.877 ot_scf_mini 117 9.6 0.003 0.003 117.457 117.741 multiply_cannon 2507 13.6 0.255 0.290 101.598 103.356 multiply_cannon_loop 2507 14.6 2.401 2.462 99.471 101.011 ot_mini 117 10.6 0.001 0.001 66.292 66.581 multiply_cannon_multrec 60168 15.6 31.840 34.151 41.583 43.159 qs_ot_get_derivative 117 11.6 0.001 0.001 41.508 41.770 rebuild_ks_matrix 128 8.3 0.001 0.001 33.422 33.689 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.421 33.688 mp_waitall_1 267128 16.5 28.806 32.327 28.806 32.327 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.001 30.226 qs_ot_get_p 128 10.4 0.001 0.001 28.885 29.195 multiply_cannon_sync_h2d 60168 15.6 26.353 27.745 26.353 27.745 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.310 25.001 apply_single 128 13.6 0.001 0.001 24.309 25.001 ot_diis_step 117 11.6 0.008 0.008 24.524 24.526 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.375 22.443 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.085 20.270 init_scf_loop 11 6.9 0.000 0.001 20.202 20.203 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.519 19.520 multiply_cannon_metrocomm3 60168 15.6 0.117 0.123 16.190 17.956 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.593 16.627 cp_fm_diag_elpa_base 83 14.4 16.527 16.566 16.589 16.624 prepare_preconditioner 11 7.9 0.000 0.000 15.655 15.689 make_preconditioner 11 8.9 0.000 0.000 15.655 15.689 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.871 15.037 make_m2s 5014 13.6 0.105 0.111 13.749 14.226 make_images 5014 14.6 0.396 0.415 13.566 14.051 sum_up_and_integrate 128 10.3 0.002 0.004 13.879 13.894 integrate_v_rspace 128 11.3 0.003 0.004 13.820 13.838 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.004 13.164 calculate_rho_elec 128 8.7 0.045 0.064 13.004 13.163 init_scf_run 11 5.9 0.000 0.001 12.421 12.421 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.421 12.421 mp_sum_l 7950 12.9 9.080 10.551 9.080 10.551 dbcsr_mm_accdrv_process 124484 16.2 4.718 4.861 9.311 9.836 wfi_extrapolate 11 7.9 0.001 0.001 9.038 9.038 cp_fm_cholesky_invert 11 10.9 8.902 8.910 8.902 8.910 calculate_dm_sparse 128 9.5 0.001 0.001 8.501 8.599 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.160 8.287 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.041 8.201 multiply_cannon_metrocomm1 60168 15.6 0.093 0.097 6.240 8.197 pw_transfer 1547 11.6 0.073 0.088 7.535 7.713 make_images_data 5014 15.6 0.066 0.073 6.724 7.701 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.333 7.512 grid_integrate_task_list 128 12.3 7.080 7.458 7.080 7.458 density_rs2pw 128 9.7 0.006 0.007 6.639 7.263 hybrid_alltoall_any 5200 16.5 0.294 2.253 5.915 7.222 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.636 6.647 fft_wrap_pw1pw2_140 523 13.2 1.129 1.167 6.468 6.633 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.793 5.925 fft3d_ps 1291 14.7 2.191 2.851 5.337 5.679 grid_collocate_task_list 128 9.7 4.838 5.244 4.838 5.244 mp_alltoall_d11v 2415 14.1 4.293 5.197 4.293 5.197 cp_fm_cholesky_decompose 22 10.9 4.565 4.582 4.565 4.582 potential_pw2rs 128 12.3 0.009 0.010 4.385 4.403 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.322000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.818182, yerr=5.424158 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 838.565888E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 6429344. 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 0.029 0.100 188.898 188.898 qs_mol_dyn_low 1 2.0 0.003 0.005 188.332 188.376 qs_forces 11 3.9 0.006 0.028 188.215 188.221 qs_energies 11 4.9 0.013 0.094 181.452 181.473 scf_env_do_scf 11 5.9 0.008 0.032 164.906 164.919 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 132.326 132.329 velocity_verlet 10 3.0 0.001 0.002 118.580 118.582 dbcsr_multiply_generic 2507 12.6 0.190 0.197 97.312 98.501 qs_scf_new_mos 117 7.6 0.001 0.001 93.859 94.434 qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.858 94.433 ot_scf_mini 117 9.6 0.004 0.005 89.038 89.647 multiply_cannon 2507 13.6 0.504 0.561 77.226 82.192 multiply_cannon_loop 2507 14.6 1.568 1.636 73.826 76.511 ot_mini 117 10.6 0.001 0.001 50.070 50.647 mp_waitall_1 214728 16.6 23.904 37.779 23.904 37.779 multiply_cannon_multrec 30084 15.6 21.032 25.129 31.586 36.137 rebuild_ks_matrix 128 8.3 0.001 0.001 32.282 33.040 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 32.281 33.040 init_scf_loop 11 6.9 0.001 0.004 32.484 32.496 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.033 29.729 qs_ot_get_derivative 117 11.6 0.001 0.002 28.084 28.687 prepare_preconditioner 11 7.9 0.000 0.000 28.124 28.201 make_preconditioner 11 8.9 0.000 0.001 28.124 28.201 multiply_cannon_metrocomm3 30084 15.6 0.097 0.102 15.525 28.150 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.815 27.357 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 22.062 23.136 apply_single 128 13.6 0.001 0.001 22.061 23.135 ot_diis_step 117 11.6 0.017 0.032 21.808 21.810 qs_ot_get_p 128 10.4 0.001 0.001 20.957 21.715 multiply_cannon_sync_h2d 30084 15.6 18.072 20.984 18.072 20.984 cp_fm_cholesky_invert 11 10.9 16.395 16.408 16.395 16.408 qs_ot_p2m_diag 83 11.4 0.191 0.235 16.095 16.131 make_m2s 5014 13.6 0.089 0.095 14.140 15.851 make_images 5014 14.6 1.173 1.376 13.929 15.640 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.897 14.901 sum_up_and_integrate 128 10.3 0.002 0.004 13.922 13.954 integrate_v_rspace 128 11.3 0.003 0.004 13.862 13.898 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.350 13.391 calculate_rho_elec 128 8.7 0.087 0.104 13.350 13.390 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.748 11.780 cp_fm_diag_elpa_base 83 14.4 11.497 11.586 11.742 11.770 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.144 11.617 init_scf_run 11 5.9 0.000 0.001 11.598 11.600 scf_env_initial_rho_setup 11 6.9 0.008 0.061 11.598 11.600 multiply_cannon_metrocomm4 27577 15.6 0.107 0.120 3.865 10.935 dbcsr_mm_accdrv_process 62242 16.2 5.437 6.223 10.002 10.583 mp_irecv_dv 69486 16.3 3.659 10.534 3.659 10.534 make_images_data 5014 15.6 0.067 0.077 8.371 10.354 hybrid_alltoall_any 5200 16.5 0.352 1.534 7.069 9.618 pw_transfer 1547 11.6 0.085 0.093 8.493 8.547 wfi_extrapolate 11 7.9 0.006 0.044 8.398 8.398 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.270 8.327 grid_integrate_task_list 128 12.3 7.187 7.561 7.187 7.561 density_rs2pw 128 9.7 0.006 0.007 7.005 7.492 fft_wrap_pw1pw2_140 523 13.2 1.214 1.235 7.348 7.419 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.227 6.966 cp_fm_cholesky_decompose 22 10.9 6.832 6.920 6.832 6.920 calculate_dm_sparse 128 9.5 0.001 0.001 6.506 6.651 mp_sum_l 7950 12.9 4.150 6.095 4.150 6.095 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.080 6.089 fft3d_ps 1291 14.7 2.841 3.020 5.829 5.871 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.365 5.449 grid_collocate_task_list 128 9.7 5.008 5.404 5.008 5.404 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.216 5.389 mp_allgather_i34 2507 14.6 1.917 5.169 1.917 5.169 mp_alltoall_d11v 2415 14.1 4.108 4.602 4.108 4.602 potential_pw2rs 128 12.3 0.016 0.019 4.445 4.460 mp_sum_d 4465 12.1 2.659 3.940 2.659 3.940 dbcsr_complete_redistribute 395 12.7 0.777 0.861 3.125 3.927 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.898000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.909091, yerr=0.287480 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 959.848448E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58221. MP_Allreduce 11080 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.009 0.027 173.637 173.638 qs_mol_dyn_low 1 2.0 0.003 0.003 173.213 173.227 qs_forces 11 3.9 0.004 0.004 173.118 173.122 qs_energies 11 4.9 0.001 0.002 166.584 166.593 scf_env_do_scf 11 5.9 0.001 0.001 151.094 151.095 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.290 116.291 velocity_verlet 10 3.0 0.001 0.002 111.128 111.130 dbcsr_multiply_generic 2485 12.5 0.181 0.186 81.492 82.676 qs_scf_new_mos 116 7.6 0.001 0.001 79.622 79.932 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.621 79.931 ot_scf_mini 116 9.6 0.003 0.004 75.399 75.778 multiply_cannon 2485 13.5 0.505 0.523 61.848 66.852 multiply_cannon_loop 2485 14.5 1.118 1.172 58.864 61.408 ot_mini 116 10.6 0.001 0.001 42.259 42.609 init_scf_loop 11 6.9 0.000 0.000 34.705 34.705 mp_waitall_1 169034 16.6 24.507 34.578 24.507 34.578 prepare_preconditioner 11 7.9 0.000 0.000 30.723 30.765 make_preconditioner 11 8.9 0.000 0.000 30.723 30.765 rebuild_ks_matrix 127 8.3 0.001 0.001 29.920 30.358 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 29.920 30.358 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.264 29.716 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.938 27.332 multiply_cannon_multrec 19880 15.5 13.056 15.735 22.341 25.087 multiply_cannon_metrocomm3 19880 15.5 0.062 0.065 15.108 24.466 qs_ot_get_derivative 116 11.6 0.002 0.002 22.910 23.295 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.427 20.525 apply_single 127 13.6 0.001 0.001 19.426 20.524 ot_diis_step 116 11.6 0.018 0.018 19.243 19.244 qs_ot_get_p 127 10.4 0.001 0.001 18.606 19.061 make_m2s 4970 13.5 0.078 0.084 14.668 15.899 make_images 4970 14.5 1.145 1.250 14.436 15.665 multiply_cannon_sync_h2d 19880 15.5 13.592 15.026 13.592 15.026 qs_ot_p2m_diag 82 11.4 0.261 0.269 14.305 14.314 cp_fm_cholesky_invert 11 10.9 14.155 14.164 14.155 14.164 sum_up_and_integrate 127 10.3 0.002 0.003 13.799 13.822 integrate_v_rspace 127 11.3 0.003 0.004 13.740 13.763 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.421 13.451 calculate_rho_elec 127 8.7 0.129 0.144 13.420 13.451 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.270 13.271 init_scf_run 11 5.9 0.000 0.001 10.487 10.487 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.486 10.487 make_images_data 4970 15.5 0.062 0.072 8.777 10.402 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.135 10.153 cp_fm_diag_elpa_base 82 14.4 9.730 9.886 10.132 10.149 hybrid_alltoall_any 5155 16.4 0.444 2.017 7.606 9.983 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.017 9.292 multiply_cannon_metrocomm4 17395 15.5 0.067 0.077 3.412 8.970 dbcsr_mm_accdrv_process 41158 16.2 5.663 5.975 8.743 8.929 mp_irecv_dv 49801 16.2 3.283 8.711 3.283 8.711 pw_transfer 1535 11.6 0.084 0.100 8.587 8.690 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.365 8.474 grid_integrate_task_list 127 12.3 7.263 7.713 7.263 7.713 fft_wrap_pw1pw2_140 519 13.2 1.294 1.323 7.437 7.558 wfi_extrapolate 11 7.9 0.001 0.001 7.451 7.451 cp_fm_upper_to_full 104 14.8 5.810 7.396 5.810 7.396 cp_fm_cholesky_decompose 22 10.9 7.228 7.273 7.228 7.273 density_rs2pw 127 9.7 0.006 0.006 6.816 7.162 dbcsr_complete_redistribute 393 12.7 1.183 1.213 4.661 6.454 calculate_dm_sparse 127 9.5 0.001 0.001 5.820 5.926 fft3d_ps 1281 14.7 2.739 2.965 5.761 5.838 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.519 5.527 grid_collocate_task_list 127 9.7 5.117 5.467 5.117 5.467 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.651 5.294 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.492 5.280 mp_alltoall_d11v 2401 14.1 4.318 4.823 4.318 4.823 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.635 4.771 mp_allgather_i34 2485 14.5 1.488 4.598 1.488 4.598 mp_sum_l 7884 12.9 3.148 4.573 3.148 4.573 potential_pw2rs 127 12.3 0.021 0.023 4.275 4.283 transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.440 4.203 mp_alltoall_i22 712 14.1 2.011 3.944 2.011 3.944 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.885 3.919 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.719 3.720 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.475 3.519 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.638000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=911.363636, yerr=14.661469 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 4.387745E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 6032640 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.3 marketing flops 145.662591E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.148957E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155504 MPI messages size (bytes): total size 2.039825E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.765312E+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 323336 36533174272 131072 < size <= 4194304 723016 792311627776 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57626. MP_Allreduce 11184 1079. MP_Sync 88 MP_Alltoall 1724 12509545. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 187.322 187.324 qs_mol_dyn_low 1 2.0 0.003 0.003 186.936 186.952 qs_forces 11 3.9 0.004 0.004 186.808 186.817 qs_energies 11 4.9 0.002 0.002 179.712 179.727 scf_env_do_scf 11 5.9 0.001 0.001 163.182 163.193 velocity_verlet 10 3.0 0.002 0.002 124.941 124.945 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.084 117.085 dbcsr_multiply_generic 2534 12.6 0.190 0.196 81.050 81.666 qs_scf_new_mos 118 7.6 0.001 0.001 80.741 81.053 qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.741 81.052 ot_scf_mini 118 9.6 0.003 0.004 76.132 76.486 multiply_cannon 2534 13.6 0.561 0.604 56.188 59.469 multiply_cannon_loop 2534 14.6 1.833 1.945 52.361 54.030 init_scf_loop 11 6.9 0.000 0.000 45.976 45.977 ot_mini 118 10.6 0.001 0.001 43.135 43.481 prepare_preconditioner 11 7.9 0.000 0.000 41.839 41.868 make_preconditioner 11 8.9 0.000 0.000 41.839 41.868 make_full_inverse_cholesky 11 9.9 0.011 0.023 35.465 40.467 multiply_cannon_multrec 30408 15.6 13.693 19.350 26.652 32.009 rebuild_ks_matrix 129 8.3 0.001 0.001 29.405 29.724 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.020 29.405 29.724 mp_waitall_1 149452 16.7 17.285 27.740 17.285 27.740 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.573 26.857 qs_ot_get_derivative 118 11.6 0.002 0.002 23.303 23.662 make_m2s 5068 13.6 0.097 0.103 20.516 21.774 make_images 5068 14.6 1.966 2.299 20.209 21.469 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.231 19.724 apply_single 129 13.6 0.001 0.001 19.231 19.724 ot_diis_step 118 11.6 0.018 0.018 19.707 19.708 qs_ot_get_p 129 10.4 0.001 0.001 19.013 19.387 cp_fm_upper_to_full 106 14.8 11.419 16.822 11.419 16.822 cp_fm_cholesky_invert 11 10.9 15.920 15.929 15.920 15.929 multiply_cannon_metrocomm3 30408 15.6 0.050 0.053 6.372 15.209 qs_ot_p2m_diag 84 11.4 0.347 0.394 14.861 14.912 sum_up_and_integrate 129 10.3 0.002 0.003 13.957 13.981 integrate_v_rspace 129 11.3 0.003 0.004 13.897 13.922 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.670 13.717 calculate_rho_elec 129 8.7 0.174 0.191 13.669 13.717 cp_dbcsr_syevd 84 12.4 0.005 0.006 13.446 13.448 dbcsr_mm_accdrv_process 62840 16.2 8.450 9.265 12.525 13.060 make_images_data 5068 15.6 0.067 0.074 11.094 12.994 dbcsr_complete_redistribute 397 12.7 1.529 1.649 9.102 12.824 hybrid_alltoall_any 5255 16.5 0.534 2.232 9.697 12.254 copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.745 11.469 multiply_cannon_sync_h2d 30408 15.6 10.539 11.437 10.539 11.437 init_scf_run 11 5.9 0.000 0.001 10.639 10.641 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.639 10.640 cp_fm_diag_elpa 84 13.4 0.000 0.000 10.221 10.234 cp_fm_diag_elpa_base 84 14.4 9.267 9.591 10.214 10.226 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.821 10.086 transfer_fm_to_dbcsr 11 9.9 0.002 0.011 6.352 9.996 mp_alltoall_i22 720 14.1 5.605 9.418 5.605 9.418 pw_transfer 1559 11.6 0.086 0.102 8.919 8.984 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.691 8.764 grid_integrate_task_list 129 12.3 7.582 8.001 7.582 8.001 fft_wrap_pw1pw2_140 527 13.2 1.459 1.490 7.767 7.852 wfi_extrapolate 11 7.9 0.001 0.001 7.620 7.620 multiply_cannon_metrocomm4 25340 15.6 0.086 0.096 2.882 7.571 cp_fm_cholesky_decompose 22 10.9 7.408 7.511 7.408 7.511 mp_irecv_dv 76866 16.2 2.723 7.286 2.723 7.286 density_rs2pw 129 9.7 0.006 0.007 6.710 6.952 calculate_dm_sparse 129 9.5 0.001 0.001 6.297 6.385 fft3d_ps 1301 14.7 2.873 2.967 5.846 5.905 grid_collocate_task_list 129 9.7 5.322 5.755 5.322 5.755 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.437 5.468 mp_alltoall_d11v 2429 14.1 4.843 5.341 4.843 5.341 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.476 4.574 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.367 4.441 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 4.389 4.390 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.251 4.325 potential_pw2rs 129 12.3 0.023 0.024 4.199 4.207 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.324000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.090909, yerr=19.523667 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.523646E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350290592 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57947. MP_Allreduce 11127 1165. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.111 167.110 167.133 qs_mol_dyn_low 1 2.0 0.003 0.003 166.658 166.691 qs_forces 11 3.9 0.004 0.004 166.561 166.567 qs_energies 11 4.9 0.002 0.002 159.162 159.170 scf_env_do_scf 11 5.9 0.001 0.001 142.073 142.084 velocity_verlet 10 3.0 0.001 0.001 110.135 110.140 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 106.666 106.667 dbcsr_multiply_generic 2507 12.6 0.182 0.193 71.377 71.757 qs_scf_new_mos 117 7.6 0.001 0.001 70.273 70.351 qs_scf_loop_do_ot 117 8.6 0.001 0.001 70.273 70.351 ot_scf_mini 117 9.6 0.003 0.004 65.876 65.924 multiply_cannon 2507 13.6 0.562 0.600 53.021 56.449 multiply_cannon_loop 2507 14.6 0.803 0.840 50.129 50.918 ot_mini 117 10.6 0.001 0.001 37.144 37.195 init_scf_loop 11 6.9 0.000 0.000 35.259 35.260 prepare_preconditioner 11 7.9 0.000 0.000 31.467 31.502 make_preconditioner 11 8.9 0.000 0.000 31.467 31.502 mp_waitall_1 125778 16.7 24.436 30.689 24.436 30.689 make_full_inverse_cholesky 11 9.9 0.014 0.028 29.406 29.677 rebuild_ks_matrix 128 8.3 0.001 0.001 28.810 28.921 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 28.810 28.920 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.277 26.377 multiply_cannon_multrec 10028 15.6 10.396 14.302 17.931 20.844 qs_ot_get_derivative 117 11.6 0.001 0.002 20.237 20.292 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 12.405 19.353 cp_fm_cholesky_invert 11 10.9 17.940 17.946 17.940 17.946 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 16.930 17.073 apply_single 128 13.6 0.001 0.001 16.930 17.072 ot_diis_step 117 11.6 0.020 0.020 16.837 16.837 qs_ot_get_p 128 10.4 0.001 0.001 16.089 16.184 make_m2s 5014 13.6 0.066 0.071 14.592 15.396 make_images 5014 14.6 2.169 2.596 14.285 15.086 sum_up_and_integrate 128 10.3 0.002 0.002 13.966 14.009 integrate_v_rspace 128 11.3 0.004 0.004 13.906 13.951 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.826 13.849 calculate_rho_elec 128 8.7 0.256 0.267 13.825 13.849 qs_ot_p2m_diag 83 11.4 0.495 0.500 12.437 12.454 cp_dbcsr_syevd 83 12.4 0.005 0.006 11.286 11.286 multiply_cannon_sync_h2d 10028 15.6 10.885 11.104 10.885 11.104 init_scf_run 11 5.9 0.000 0.001 10.244 10.245 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.244 10.245 hybrid_alltoall_any 5200 16.5 0.843 3.795 8.276 9.698 make_images_data 5014 15.6 0.055 0.065 8.410 9.625 pw_transfer 1547 11.6 0.085 0.093 9.131 9.160 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 8.910 8.947 cp_fm_diag_elpa 83 13.4 0.000 0.000 8.465 8.478 cp_fm_diag_elpa_base 83 14.4 8.219 8.308 8.459 8.472 grid_integrate_task_list 128 12.3 7.765 8.087 7.765 8.087 cp_fm_cholesky_decompose 22 10.9 7.892 7.987 7.892 7.987 fft_wrap_pw1pw2_140 523 13.2 1.800 1.850 7.929 7.972 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.920 7.964 dbcsr_mm_accdrv_process 20762 16.1 3.138 4.442 7.183 7.876 multiply_cannon_metrocomm1 10028 15.6 0.030 0.031 4.414 7.325 wfi_extrapolate 11 7.9 0.001 0.001 7.298 7.298 density_rs2pw 128 9.7 0.006 0.006 6.560 6.917 calculate_dm_sparse 128 9.5 0.001 0.001 6.048 6.130 grid_collocate_task_list 128 9.7 5.565 5.949 5.565 5.949 fft3d_ps 1291 14.7 2.763 2.838 5.644 5.666 dbcsr_complete_redistribute 395 12.7 2.134 2.166 5.110 5.499 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 5.296 5.297 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.091 5.103 mp_alltoall_d11v 2415 14.1 4.442 4.835 4.442 4.835 mp_allgather_i34 2507 14.6 1.073 4.487 1.073 4.487 potential_pw2rs 128 12.3 0.027 0.028 4.149 4.155 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.015 4.053 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.600 3.924 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.545 3.609 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.284 3.583 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.542 3.573 multiply_cannon_metrocomm4 7521 15.6 0.027 0.029 1.732 3.535 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.415 3.502 mp_irecv_dv 28860 15.9 1.693 3.458 1.693 3.458 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.435 3.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.133000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1422.272727, yerr=32.515985 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 11.606412E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.184464E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108490000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 59293. MP_Allreduce 11055 1504. MP_Sync 86 MP_Alltoall 1700 36954339. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.070 288.348 288.360 qs_mol_dyn_low 1 2.0 0.003 0.003 287.753 287.777 qs_forces 11 3.9 0.005 0.005 287.656 287.659 qs_energies 11 4.9 0.005 0.005 278.848 278.858 scf_env_do_scf 11 5.9 0.001 0.001 256.644 256.650 velocity_verlet 10 3.0 0.002 0.002 208.387 208.395 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.407 132.410 init_scf_loop 11 6.9 0.000 0.000 123.961 123.966 prepare_preconditioner 11 7.9 0.000 0.000 119.202 119.225 make_preconditioner 11 8.9 0.000 0.000 119.202 119.225 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.570 116.294 qs_scf_new_mos 116 7.6 0.001 0.001 89.437 89.506 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.436 89.505 ot_scf_mini 116 9.6 0.004 0.004 84.563 84.597 dbcsr_multiply_generic 2485 12.5 0.212 0.226 81.313 81.775 cp_fm_upper_to_full 104 14.8 53.047 75.555 53.047 75.555 multiply_cannon 2485 13.5 0.678 0.709 58.721 59.734 multiply_cannon_loop 2485 14.5 1.039 1.072 54.747 55.942 ot_mini 116 10.6 0.001 0.001 43.982 44.016 dbcsr_complete_redistribute 393 12.7 4.045 4.083 29.552 42.374 copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.032 38.902 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.590 36.412 mp_alltoall_i22 712 14.1 21.316 34.123 21.316 34.123 rebuild_ks_matrix 127 8.3 0.001 0.001 33.593 33.618 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.592 33.617 cp_fm_cholesky_invert 11 10.9 33.368 33.374 33.368 33.374 mp_waitall_1 102768 16.8 27.761 32.128 27.761 32.128 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.169 31.198 qs_ot_get_p 127 10.4 0.001 0.001 25.658 25.713 qs_ot_get_derivative 116 11.6 0.002 0.002 24.480 24.516 qs_ot_p2m_diag 82 11.4 0.868 0.875 21.630 21.662 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 19.053 20.200 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.845 19.847 make_m2s 4970 13.5 0.075 0.079 18.045 19.481 ot_diis_step 116 11.6 0.022 0.022 19.473 19.473 make_images 4970 14.5 3.045 3.247 17.566 19.006 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.812 18.926 apply_single 127 13.6 0.001 0.001 18.812 18.926 multiply_cannon_multrec 9940 15.5 10.206 12.052 17.923 17.987 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.668 16.669 cp_fm_diag_elpa_base 82 14.4 12.319 13.829 16.665 16.665 qs_rho_update_rho_low 127 7.7 0.001 0.001 16.332 16.347 calculate_rho_elec 127 8.7 0.477 0.478 16.331 16.346 sum_up_and_integrate 127 10.3 0.002 0.002 15.945 16.040 integrate_v_rspace 127 11.3 0.005 0.005 15.883 15.978 multiply_cannon_sync_h2d 9940 15.5 14.190 14.226 14.190 14.226 hybrid_alltoall_any 5155 16.4 1.301 3.032 10.168 12.227 make_images_data 4970 15.5 0.064 0.070 10.000 12.101 init_scf_run 11 5.9 0.000 0.001 11.978 11.979 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.978 11.979 pw_transfer 1535 11.6 0.094 0.095 11.193 11.204 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 10.957 10.966 fft_wrap_pw1pw2_140 519 13.2 3.014 3.045 9.768 9.784 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.660 9.693 dbcsr_mm_accdrv_process 20590 16.0 4.154 6.094 7.468 9.320 cp_fm_cholesky_decompose 22 10.9 8.912 8.935 8.912 8.935 wfi_extrapolate 11 7.9 0.001 0.001 8.890 8.890 grid_integrate_task_list 127 12.3 8.489 8.689 8.489 8.689 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 8.104 8.105 density_rs2pw 127 9.7 0.005 0.005 7.418 7.460 mp_alltoall_d11v 2401 14.1 6.906 7.043 6.906 7.043 calculate_dm_sparse 127 9.5 0.001 0.001 6.735 6.798 grid_collocate_task_list 127 9.7 6.365 6.439 6.365 6.439 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.329 6.371 fft3d_ps 1281 14.7 2.828 2.838 6.249 6.268 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.169 6.226 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.360000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2889.454545, yerr=155.842207 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 1.260270E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 4713940. 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 0.015 0.031 84.860 84.862 qs_energies 1 2.0 0.000 0.000 84.300 84.312 ls_scf 1 3.0 0.000 0.000 83.408 83.420 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.460 72.579 multiply_cannon 111 7.7 0.017 0.020 55.808 56.810 multiply_cannon_loop 111 8.7 0.226 0.242 52.455 53.712 ls_scf_main 1 4.0 0.000 0.000 52.222 52.223 density_matrix_trs4 2 5.0 0.002 0.003 46.721 46.805 ls_scf_init_scf 1 4.0 0.000 0.000 28.159 28.160 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.038 27.092 mp_waitall_1 11031 10.9 22.466 25.113 22.466 25.113 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.959 24.976 multiply_cannon_multrec 2664 9.7 8.137 8.931 15.507 17.291 multiply_cannon_sync_h2d 2664 9.7 13.541 14.734 13.541 14.734 make_m2s 222 7.7 0.008 0.011 13.040 13.490 make_images 222 8.7 0.098 0.108 13.018 13.471 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.737 12.083 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.457 8.795 make_images_data 222 9.7 0.004 0.005 7.606 8.247 dbcsr_mm_accdrv_process 4760 10.4 0.592 0.710 6.990 7.956 hybrid_alltoall_any 227 10.6 0.216 1.846 6.526 7.832 dbcsr_mm_accdrv_process_sort 4760 11.4 6.196 7.076 6.196 7.076 calculate_norms 4752 9.8 5.506 6.183 5.506 6.183 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.008 5.117 mp_sum_l 887 5.1 3.084 4.893 3.084 4.893 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.307 3.616 make_images_sizes 222 9.7 0.000 0.000 0.750 3.580 mp_alltoall_i44 222 10.7 0.750 3.580 0.750 3.580 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.050 3.365 mp_irecv_dv 6231 10.9 2.034 3.333 2.034 3.333 arnoldi_extremal 4 6.8 0.000 0.000 3.215 3.238 arnoldi_normal_ev 4 7.8 0.001 0.002 3.215 3.238 build_subspace 16 8.4 0.009 0.012 3.126 3.128 ls_scf_post 1 4.0 0.000 0.000 3.026 3.039 ls_scf_store_result 1 5.0 0.000 0.000 2.852 2.890 dbcsr_special_finalize 555 9.7 0.005 0.006 2.332 2.764 dbcsr_merge_single_wm 555 10.7 0.457 0.571 2.324 2.755 make_images_pack 222 9.7 2.205 2.630 2.207 2.632 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.330 2.550 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.454 2.067 2.456 dbcsr_sort_data 658 11.4 2.123 2.455 2.123 2.455 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.280 2.322 buffer_matrices_ensure_size 222 8.7 1.756 2.067 1.756 2.067 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.757 1.759 rebuild_ks_matrix 3 7.3 0.000 0.000 1.748 1.749 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.748 1.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.862000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 2.141573E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.055 89.754 89.756 qs_energies 1 2.0 0.000 0.000 89.286 89.289 ls_scf 1 3.0 0.000 0.000 87.955 87.958 dbcsr_multiply_generic 111 6.7 0.015 0.016 74.078 74.419 multiply_cannon 111 7.7 0.028 0.042 52.479 57.425 ls_scf_main 1 4.0 0.005 0.066 54.589 54.596 multiply_cannon_loop 111 8.7 0.136 0.148 49.691 53.313 density_matrix_trs4 2 5.0 0.003 0.018 48.914 49.165 ls_scf_init_scf 1 4.0 0.000 0.001 29.672 29.673 mp_waitall_1 9105 10.9 20.487 29.387 20.487 29.387 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.448 28.535 multiply_cannon_multrec 1332 9.7 13.288 16.575 22.540 26.968 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.115 26.124 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.307 20.576 make_m2s 222 7.7 0.006 0.007 14.986 15.522 make_images 222 8.7 1.370 1.703 14.955 15.493 dbcsr_mm_accdrv_process 4041 10.4 0.330 0.512 8.849 10.349 dbcsr_mm_accdrv_process_sort 4041 11.4 8.366 9.825 8.366 9.825 hybrid_alltoall_any 227 10.6 0.543 2.594 7.958 9.658 make_images_data 222 9.7 0.004 0.005 8.694 9.601 mp_sum_l 887 5.1 5.142 8.250 5.142 8.250 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.217 7.867 mp_irecv_dv 3311 11.0 3.197 7.802 3.197 7.802 calculate_norms 2376 9.8 6.077 6.665 6.077 6.665 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.905 6.568 multiply_cannon_sync_h2d 1332 9.7 4.924 6.005 4.924 6.005 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.915 5.159 arnoldi_extremal 4 6.8 0.000 0.000 4.611 4.623 arnoldi_normal_ev 4 7.8 0.001 0.005 4.611 4.623 build_subspace 16 8.4 0.014 0.021 4.362 4.365 ls_scf_post 1 4.0 0.000 0.000 3.694 3.698 ls_scf_store_result 1 5.0 0.000 0.000 3.404 3.500 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.142 3.369 dbcsr_matrix_vector_mult_local 304 10.0 2.749 3.234 2.751 3.236 mp_allgather_i34 111 8.7 0.774 3.015 0.774 3.015 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.606 2.705 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.135 2.452 dbcsr_data_new 4174 10.1 2.119 2.409 2.119 2.409 make_images_pack 222 9.7 1.820 2.130 1.823 2.133 dbcsr_sort_data 436 11.2 1.815 2.045 1.815 2.045 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.885 1.888 rebuild_ks_matrix 3 7.3 0.000 0.000 1.872 1.875 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.872 1.875 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.756000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 2.848772E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.043 91.555 91.556 qs_energies 1 2.0 0.000 0.000 91.029 91.033 ls_scf 1 3.0 0.000 0.000 89.620 89.623 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.414 74.672 multiply_cannon 111 7.7 0.033 0.061 51.488 56.118 ls_scf_main 1 4.0 0.000 0.000 55.918 55.924 multiply_cannon_loop 111 8.7 0.117 0.134 48.748 52.393 density_matrix_trs4 2 5.0 0.002 0.003 49.997 50.129 mp_waitall_1 7281 11.0 23.005 32.225 23.005 32.225 ls_scf_init_scf 1 4.0 0.000 0.000 29.970 29.973 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.775 28.854 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.404 26.420 multiply_cannon_multrec 888 9.7 12.750 15.315 21.309 24.444 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.589 21.758 make_m2s 222 7.7 0.006 0.007 16.461 17.157 make_images 222 8.7 1.583 1.854 16.423 17.119 make_images_data 222 9.7 0.004 0.004 9.560 10.637 hybrid_alltoall_any 227 10.6 0.642 2.923 9.032 10.165 dbcsr_mm_accdrv_process 3754 10.4 0.329 0.495 8.073 9.311 dbcsr_mm_accdrv_process_sort 3754 11.4 7.639 8.815 7.639 8.815 mp_sum_l 887 5.1 4.744 7.974 4.744 7.974 multiply_cannon_sync_h2d 888 9.7 6.067 7.124 6.067 7.124 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.453 7.101 mp_irecv_dv 2335 11.1 2.437 7.031 2.437 7.031 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.501 6.934 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.602 6.402 arnoldi_extremal 4 6.8 0.000 0.000 5.067 5.088 arnoldi_normal_ev 4 7.8 0.001 0.005 5.067 5.088 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.813 5.051 calculate_norms 1584 9.8 4.368 4.951 4.368 4.951 build_subspace 16 8.4 0.014 0.020 4.768 4.774 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.445 3.777 mp_allgather_i34 111 8.7 0.855 3.762 0.855 3.762 ls_scf_post 1 4.0 0.000 0.000 3.732 3.736 dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.611 3.036 3.614 ls_scf_store_result 1 5.0 0.000 0.000 3.475 3.558 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.844 2.953 dbcsr_data_new 4116 9.9 2.105 2.466 2.105 2.466 make_images_sizes 222 9.7 0.000 0.000 1.064 2.290 mp_alltoall_i44 222 10.7 1.063 2.290 1.063 2.290 dbcsr_sort_data 325 11.1 1.880 2.176 1.880 2.176 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.890 1.892 make_images_pack 222 9.7 1.639 1.878 1.642 1.881 rebuild_ks_matrix 3 7.3 0.000 0.000 1.872 1.874 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.872 1.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.556000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2245.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 3.333407E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.043 96.852 96.853 qs_energies 1 2.0 0.000 0.000 96.263 96.271 ls_scf 1 3.0 0.000 0.000 94.612 94.621 dbcsr_multiply_generic 111 6.7 0.017 0.017 78.363 78.610 ls_scf_main 1 4.0 0.000 0.000 58.775 58.776 multiply_cannon 111 7.7 0.053 0.139 51.500 56.363 density_matrix_trs4 2 5.0 0.002 0.003 52.664 52.796 multiply_cannon_loop 111 8.7 0.152 0.168 46.437 49.985 ls_scf_init_scf 1 4.0 0.000 0.000 32.626 32.628 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.423 31.492 mp_waitall_1 6369 11.0 22.407 29.343 22.407 29.343 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.884 28.897 multiply_cannon_multrec 1332 9.7 14.173 17.286 22.061 24.657 make_m2s 222 7.7 0.006 0.008 21.048 22.543 make_images 222 8.7 3.144 3.610 20.998 22.495 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.133 17.200 make_images_data 222 9.7 0.004 0.004 11.703 13.307 hybrid_alltoall_any 227 10.6 0.801 3.817 11.047 12.797 dbcsr_mm_accdrv_process 3641 10.4 0.303 0.478 7.523 9.042 dbcsr_mm_accdrv_process_sort 3641 11.4 7.082 8.544 7.082 8.544 mp_sum_l 887 5.1 4.215 7.457 4.215 7.457 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.094 6.184 multiply_cannon_sync_h2d 1332 9.7 5.472 6.137 5.472 6.137 mp_irecv_dv 3229 10.9 2.069 6.103 2.069 6.103 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.224 5.813 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.406 5.249 arnoldi_extremal 4 6.8 0.000 0.000 5.202 5.220 arnoldi_normal_ev 4 7.8 0.001 0.005 5.202 5.219 build_subspace 16 8.4 0.014 0.021 4.871 4.879 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.611 4.811 mp_allgather_i34 111 8.7 2.176 4.677 2.176 4.677 calculate_norms 2376 9.8 4.177 4.529 4.177 4.529 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.603 3.894 dbcsr_matrix_vector_mult_local 304 10.0 3.207 3.711 3.210 3.713 dbcsr_sort_data 658 11.4 3.118 3.439 3.118 3.439 ls_scf_post 1 4.0 0.000 0.000 3.211 3.219 dbcsr_special_finalize 555 9.7 0.006 0.007 2.860 3.216 dbcsr_merge_single_wm 555 10.7 0.540 0.656 2.851 3.208 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.006 3.049 ls_scf_store_result 1 5.0 0.000 0.000 2.929 2.991 dbcsr_data_release 10477 10.7 1.592 2.430 1.592 2.430 make_images_pack 222 9.7 1.636 1.996 1.638 1.998 dbcsr_finalize 304 7.8 0.049 0.061 1.810 1.964 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.853000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_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 4.759384E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.067 0.072 91.612 91.613 qs_energies 1 2.0 0.000 0.000 90.857 90.861 ls_scf 1 3.0 0.000 0.000 88.896 88.900 dbcsr_multiply_generic 111 6.7 0.018 0.018 70.468 70.669 ls_scf_main 1 4.0 0.000 0.000 56.247 56.248 multiply_cannon 111 7.7 0.088 0.181 52.216 55.839 multiply_cannon_loop 111 8.7 0.088 0.094 49.688 51.204 density_matrix_trs4 2 5.0 0.002 0.003 49.305 49.375 ls_scf_init_scf 1 4.0 0.000 0.000 29.246 29.249 mp_waitall_1 5436 11.0 24.254 28.744 24.254 28.744 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.007 28.039 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.923 25.938 multiply_cannon_multrec 444 9.7 13.709 16.275 20.761 23.231 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.729 15.528 make_m2s 222 7.7 0.005 0.005 13.566 14.468 make_images 222 8.7 2.039 2.480 13.498 14.397 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.055 14.217 hybrid_alltoall_any 227 10.6 0.802 3.839 8.080 9.702 make_images_data 222 9.7 0.003 0.004 8.285 9.547 multiply_cannon_sync_h2d 444 9.7 6.667 8.124 6.667 8.124 dbcsr_mm_accdrv_process 3003 10.4 0.353 0.407 6.755 7.857 dbcsr_mm_accdrv_process_sort 3003 11.4 6.391 7.455 6.391 7.455 arnoldi_extremal 4 6.8 0.000 0.000 5.877 5.893 arnoldi_normal_ev 4 7.8 0.001 0.005 5.877 5.893 build_subspace 16 8.4 0.015 0.019 5.481 5.490 mp_sum_l 887 5.1 2.687 4.660 2.687 4.660 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.398 4.604 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.198 4.406 dbcsr_matrix_vector_mult_local 304 10.0 3.737 4.213 3.739 4.215 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.542 4.059 mp_irecv_dv 1241 11.2 1.531 4.035 1.531 4.035 calculate_norms 792 9.8 3.603 3.763 3.603 3.763 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.930 3.733 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.514 3.577 mp_allgather_i34 111 8.7 1.103 3.565 1.103 3.565 ls_scf_post 1 4.0 0.000 0.000 3.403 3.407 make_images_sizes 222 9.7 0.000 0.000 0.887 3.331 mp_alltoall_i44 222 10.7 0.887 3.331 0.887 3.331 ls_scf_store_result 1 5.0 0.000 0.000 3.196 3.229 dbcsr_data_new 4608 9.7 1.782 2.302 1.782 2.302 dbcsr_finalize 304 7.8 0.062 0.076 2.193 2.271 dbcsr_merge_all 275 8.9 0.477 0.522 2.051 2.108 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.017 2.018 rebuild_ks_matrix 3 7.3 0.000 0.000 1.985 1.986 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.985 1.986 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 1.945 1.945 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.613000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3749.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.796508E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.071 0.090 104.764 104.764 qs_energies 1 2.0 0.000 0.000 103.400 103.406 ls_scf 1 3.0 0.000 0.000 100.483 100.489 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.091 74.237 ls_scf_main 1 4.0 0.000 0.000 63.311 63.311 density_matrix_trs4 2 5.0 0.002 0.003 54.331 54.396 multiply_cannon 111 7.7 0.145 0.236 48.149 50.124 multiply_cannon_loop 111 8.7 0.099 0.101 45.161 45.854 ls_scf_init_scf 1 4.0 0.000 0.000 33.414 33.415 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.915 31.943 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.225 29.233 mp_waitall_1 4527 11.1 21.265 25.043 21.265 25.043 make_m2s 222 7.7 0.005 0.005 22.268 23.345 multiply_cannon_multrec 444 9.7 17.840 18.596 22.465 23.241 make_images 222 8.7 3.577 3.871 22.161 23.236 hybrid_alltoall_any 227 10.6 1.655 3.614 12.529 15.247 make_images_data 222 9.7 0.003 0.004 12.691 14.816 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 9.999 10.414 multiply_cannon_sync_h2d 444 9.7 8.787 8.844 8.787 8.844 arnoldi_extremal 4 6.8 0.000 0.000 7.472 7.481 arnoldi_normal_ev 4 7.8 0.003 0.009 7.472 7.481 build_subspace 16 8.4 0.026 0.036 6.928 6.939 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.586 5.737 dbcsr_matrix_vector_mult_local 304 10.0 5.139 5.454 5.142 5.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.094 5.188 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.858 5.106 dbcsr_mm_accdrv_process 1814 10.4 0.266 0.356 4.440 4.567 dbcsr_mm_accdrv_process_sort 1814 11.4 4.104 4.237 4.104 4.237 ls_scf_post 1 4.0 0.000 0.000 3.759 3.766 make_images_sizes 222 9.7 0.000 0.000 1.446 3.551 mp_alltoall_i44 222 10.7 1.446 3.550 1.446 3.550 ls_scf_store_result 1 5.0 0.000 0.000 3.483 3.519 mp_allgather_i34 111 8.7 1.109 3.488 1.109 3.488 calculate_norms 792 9.8 3.231 3.272 3.231 3.272 dbcsr_finalize 304 7.8 0.082 0.089 3.090 3.190 dbcsr_merge_all 275 8.9 0.886 0.914 2.859 2.942 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.885 2.885 dbcsr_complete_redistribute 5 7.6 1.450 1.486 2.762 2.877 matrix_ls_to_qs 2 6.0 0.000 0.000 2.422 2.544 dbcsr_sort_data 325 11.1 2.437 2.505 2.437 2.505 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.376 2.379 dbcsr_data_new 6591 9.6 1.861 2.330 1.861 2.330 rebuild_ks_matrix 3 7.3 0.000 0.000 2.311 2.313 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.311 2.313 dbcsr_new_transposed 4 7.5 0.247 0.264 2.289 2.301 dbcsr_frobenius_norm 74 6.6 2.057 2.136 2.208 2.242 dbcsr_add_d 103 6.2 0.000 0.000 2.150 2.236 dbcsr_add_anytype 103 7.2 0.859 0.891 2.150 2.236 dbcsr_data_release 12724 10.6 1.999 2.204 1.999 2.204 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=104.764000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6961.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/53a226acd6080c9664e5d7b371c6f14b2e21dcc0_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 588.816384E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 4805783. 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 0.013 0.032 231.225 231.227 qs_mol_dyn_low 1 2.0 0.003 0.014 230.260 230.287 qs_forces 5 3.8 0.004 0.004 230.176 230.178 qs_energies 5 4.8 0.001 0.002 227.223 227.249 scf_env_do_scf 5 5.8 0.000 0.001 211.938 211.941 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 185.578 185.579 qs_scf_new_mos 105 7.6 0.000 0.001 144.966 145.169 qs_scf_loop_do_ot 105 8.6 0.001 0.001 144.965 145.169 ot_scf_mini 105 9.6 0.003 0.003 135.119 135.281 dbcsr_multiply_generic 1445 12.2 0.126 0.133 134.114 134.782 multiply_cannon 1445 13.2 0.274 0.286 115.311 118.146 multiply_cannon_loop 1445 14.2 2.850 2.996 113.555 114.979 velocity_verlet 4 3.0 0.004 0.013 106.435 106.436 ot_mini 105 10.6 0.001 0.001 60.276 60.409 qs_ot_get_p 112 10.4 0.001 0.001 44.960 45.290 multiply_cannon_multrec 69360 15.2 29.744 34.749 39.544 44.689 mp_waitall_1 488190 16.1 34.879 41.124 34.879 41.124 qs_ot_get_derivative 55 11.6 0.001 0.001 38.561 38.728 qs_ot_p2m_diag 40 11.0 0.020 0.030 33.998 34.080 multiply_cannon_sync_h2d 69360 15.2 29.119 33.436 29.119 33.436 multiply_cannon_metrocomm3 69360 15.2 0.199 0.209 25.688 32.447 cp_dbcsr_syevd 40 12.0 0.002 0.002 30.819 30.820 rebuild_ks_matrix 110 8.4 0.000 0.000 28.928 29.086 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.041 28.927 29.085 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.546 26.694 init_scf_loop 7 6.6 0.000 0.000 26.328 26.329 cp_fm_syevd 40 13.0 0.000 0.001 25.726 25.859 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.030 23.440 apply_single 62 13.6 0.000 0.000 23.030 23.440 prepare_preconditioner 7 7.6 0.000 0.000 21.475 21.503 make_preconditioner 7 8.6 0.000 0.000 21.475 21.503 ot_new_cg_direction 55 11.6 0.001 0.001 21.042 21.042 cp_fm_redistribute_end 40 14.0 10.486 20.923 10.491 20.925 cp_fm_syevd_base 40 14.0 10.428 20.867 10.428 20.867 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.438 17.723 calculate_rho_elec 110 8.6 0.030 0.032 17.438 17.723 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.729 14.954 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.419 14.480 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.911 14.000 mp_sum_l 4764 12.2 11.970 12.707 11.970 12.707 init_scf_run 5 5.8 0.000 0.000 12.696 12.697 scf_env_initial_rho_setup 5 6.8 0.001 0.001 12.696 12.696 density_rs2pw 110 9.6 0.005 0.007 11.775 12.097 pw_transfer 1645 12.4 0.079 0.098 11.493 11.693 calculate_dm_sparse 110 9.5 0.000 0.001 11.397 11.594 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.355 11.556 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.426 10.495 dbcsr_mm_accdrv_process 154766 15.8 6.211 6.400 9.668 10.448 qs_vxc_create 110 10.4 0.002 0.003 10.322 10.374 fft_wrap_pw1pw2_240 915 15.0 1.144 1.240 9.970 10.178 cp_fm_cholesky_invert 7 10.6 10.128 10.136 10.128 10.136 check_diag 80 13.5 8.684 8.937 9.547 9.683 acc_transpose_blocks 69360 15.2 0.353 0.366 8.713 9.080 transfer_rs2pw 445 10.6 0.007 0.008 8.494 8.839 sum_up_and_integrate 60 10.3 0.001 0.002 8.628 8.653 integrate_v_rspace 60 11.3 0.001 0.002 8.611 8.635 fft3d_pb 915 16.0 2.403 2.669 8.160 8.455 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 8.377 8.393 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.017 8.074 calculate_first_density_matrix 1 7.0 0.000 0.001 7.850 7.865 xc_rho_set_and_dset_create 110 12.4 0.077 0.098 7.253 7.504 multiply_cannon_metrocomm1 69360 15.2 0.095 0.103 4.541 7.326 xc_vxc_pw_create 60 11.3 0.039 0.049 6.886 6.934 make_m2s 2890 13.2 0.078 0.087 6.342 6.881 make_full_single_inverse 7 9.6 0.001 0.001 6.802 6.831 make_images 2890 14.2 0.239 0.259 6.236 6.775 acc_transpose_blocks_kernels 69360 16.2 0.847 0.889 5.946 6.216 xc_pw_derive 510 13.4 0.005 0.007 6.097 6.162 mp_alltoall_z22v 2340 17.7 5.168 5.473 5.168 5.473 jit_kernel_transpose 5 15.0 5.098 5.337 5.098 5.337 potential_pw2rs 60 12.3 0.003 0.003 4.900 4.972 multiply_cannon_metrocomm4 67915 15.2 0.185 0.202 2.019 4.780 mp_waitany 7680 13.5 4.333 4.757 4.333 4.757 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=231.227000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 53a226acd6080c9664e5d7b371c6f14b2e21dcc0 Summary: empty Status: OK