=== 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: bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07 ################# 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 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # 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. # # Author: Matthias Krack (03.02.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_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)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib 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__HDF5 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 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_prefixed_scalapack.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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/01 job id: 44689621 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/02 job id: 44689622 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/03 job id: 44689623 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/04 job id: 44689624 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/05 job id: 44689625 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/06 job id: 44689626 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/07 job id: 44689628 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/08 job id: 44689629 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/09 job id: 44689630 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/10 job id: 44689631 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/11 job id: 44689632 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/12 job id: 44689633 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/13 job id: 44689634 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/14 job id: 44689635 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/15 job id: 44689636 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/16 job id: 44689637 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/17 job id: 44689638 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/18 job id: 44689639 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/19 job id: 44689640 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/20 job id: 44689641 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/21 job id: 44689642 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/22 job id: 44689643 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/23 job id: 44689644 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/24 job id: 44689645 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/25 job id: 44689646 --- 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/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/26 job id: 44689647 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.035 133.699 133.700 farming_run 1 2.0 133.246 133.247 133.670 133.674 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.456660E+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 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 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 0.010 0.025 115.530 115.530 qs_energies 1 2.0 0.000 0.000 115.327 115.328 mp2_main 1 3.0 0.000 0.000 113.408 113.409 mp2_gpw_main 1 4.0 0.020 0.026 112.569 112.570 mp2_ri_gpw_compute_in 1 5.0 0.173 0.187 93.717 94.157 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.487 55.929 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.174 41.815 47.217 get_2c_integrals 1 6.0 0.000 0.001 37.367 38.043 integrate_v_rspace 273 8.0 0.434 0.448 25.171 30.277 pw_transfer 6555 10.6 0.375 0.397 27.404 28.121 fft_wrap_pw1pw2 5465 11.4 0.045 0.048 26.097 26.674 grid_integrate_task_list 273 9.0 20.984 26.578 20.984 26.578 fft_wrap_pw1pw2_100 2178 12.4 1.179 1.396 23.612 24.204 compute_2c_integrals 1 7.0 0.002 0.003 19.646 19.648 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.856 19.375 mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.468 18.853 19.373 rpa_ri_compute_en 1 5.0 0.001 0.001 18.744 18.968 cp_fm_cholesky_decompose 12 8.2 17.668 18.330 17.668 18.330 cholesky_decomp 1 7.0 0.000 0.000 16.566 17.231 fft3d_s 5443 13.4 16.163 16.639 16.185 16.659 ao_to_mo_and_store_B_mult_1 272 7.0 10.843 15.562 10.843 15.562 calculate_wavefunction 272 8.0 5.421 5.580 12.568 13.133 rpa_num_int 1 6.0 0.000 0.001 10.578 10.578 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.536 10.578 calc_mat_Q 8 8.0 0.000 0.000 9.385 9.492 contract_S_to_Q 8 9.0 0.000 0.000 8.804 8.913 calc_potential_gpw 544 9.5 0.005 0.006 8.262 8.606 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.209 8.512 parallel_gemm_fm 14 9.1 0.000 0.000 8.389 8.468 parallel_gemm_fm_cosma 14 10.1 8.389 8.468 8.389 8.468 potential_pw2rs 545 10.0 0.108 0.110 7.672 8.318 collocate_single_gaussian 272 10.0 0.039 0.042 7.446 7.761 create_integ_mat 1 6.0 0.006 0.008 7.630 7.630 array2fm 1 7.0 0.000 0.000 6.630 7.086 pw_scatter_s 2720 13.7 4.462 4.619 4.462 4.619 pw_gather_s 2722 13.2 3.880 4.214 3.880 4.214 array2fm_buffer_send 1 8.0 2.974 3.131 2.974 3.131 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.569830, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2729.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.038 395.489 395.489 farming_run 1 2.0 394.851 394.855 395.454 395.456 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 897827128576 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 249788821 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 1.223098E+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 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 975921. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.049 209.449 209.450 qs_energies 1 2.0 0.000 0.000 209.215 209.231 scf_env_do_scf 1 3.0 0.000 0.000 106.758 106.758 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.889 105.897 rebuild_ks_matrix 4 6.0 0.000 0.000 105.888 105.896 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.063 105.888 105.896 hfx_ks_matrix 4 8.0 0.001 0.001 105.501 105.506 integrate_four_center 4 9.0 0.144 0.452 105.501 105.506 mp2_main 1 3.0 0.000 0.000 102.168 102.184 mp2_gpw_main 1 4.0 0.034 0.059 101.320 101.336 integrate_four_center_main 4 10.0 0.088 0.493 96.930 99.803 integrate_four_center_bin 264 11.0 96.842 99.792 96.842 99.792 init_scf_loop 1 4.0 0.000 0.000 92.429 92.429 mp2_ri_gpw_compute_in 1 5.0 0.065 0.072 74.798 75.894 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.488 55.582 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.162 42.114 47.206 integrate_v_rspace 95 8.0 0.397 0.569 28.495 33.585 pw_transfer 2240 10.6 0.143 0.159 29.883 30.299 ao_to_mo_and_store_B_mult_1 91 7.0 10.686 29.829 10.686 29.829 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.903 29.302 grid_integrate_task_list 95 9.0 23.787 29.045 23.787 29.045 mp2_ri_gpw_compute_en 1 5.0 0.056 0.073 26.372 28.079 fft_wrap_pw1pw2_100 730 12.4 1.258 1.384 26.599 27.012 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.911 24.622 24.634 get_2c_integrals 1 6.0 0.001 0.009 20.207 20.248 compute_2c_integrals 1 7.0 0.003 0.004 19.189 19.196 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.822 19.067 mp2_eri_2c_integrate_gpw 1 9.0 1.748 1.847 18.820 19.066 fft3d_s 1823 13.4 18.430 18.702 18.443 18.714 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.327 14.327 calculate_wavefunction 91 8.0 2.023 2.051 9.739 9.945 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.579 8.715 9.215 potential_pw2rs 186 10.0 0.033 0.035 8.604 9.169 local_gemm 172 8.0 8.159 8.647 8.159 8.647 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.210 8.568 calc_potential_gpw 182 9.5 0.002 0.002 7.909 8.131 collocate_single_gaussian 91 10.0 0.017 0.022 7.860 8.127 mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.527 7.681 8.065 mp_sync 38 10.4 3.264 6.582 3.264 6.582 mp2_ri_gpw_compute_en_ener 172 7.0 6.344 6.422 6.344 6.422 mp_sendrecv_dm3 2068 8.0 5.715 6.095 5.715 6.095 pw_gather_s 912 13.2 4.888 5.337 4.888 5.337 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.324485, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1510.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 452.546560E+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 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 578641. 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 0.013 0.028 47.125 47.125 qs_mol_dyn_low 1 2.0 0.003 0.008 46.841 46.848 qs_forces 11 3.9 0.004 0.008 46.769 46.772 qs_energies 11 4.9 0.001 0.002 45.336 45.348 scf_env_do_scf 11 5.9 0.000 0.001 39.488 39.488 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 37.525 37.525 dbcsr_multiply_generic 2286 12.5 0.093 0.098 29.531 29.875 qs_scf_new_mos 108 7.5 0.000 0.001 27.526 27.791 qs_scf_loop_do_ot 108 8.5 0.000 0.001 27.525 27.791 ot_scf_mini 108 9.5 0.002 0.002 26.041 26.220 multiply_cannon 2286 13.5 0.183 0.188 24.474 25.905 multiply_cannon_loop 2286 14.5 1.441 1.497 23.806 25.290 velocity_verlet 10 3.0 0.001 0.001 22.177 22.178 ot_mini 108 10.5 0.001 0.001 16.051 16.300 qs_ot_get_derivative 108 11.5 0.001 0.001 13.366 13.549 mp_waitall_1 245248 16.5 6.511 12.471 6.511 12.471 multiply_cannon_multrec 54864 15.5 4.479 6.914 7.824 11.504 multiply_cannon_metrocomm3 54864 15.5 0.070 0.074 4.818 11.488 rebuild_ks_matrix 119 8.3 0.000 0.000 7.858 7.992 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.858 7.992 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.930 7.055 multiply_cannon_sync_h2d 54864 15.5 6.270 6.826 6.270 6.826 qs_ot_get_p 119 10.4 0.001 0.001 5.794 6.058 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.646 4.742 mp_sum_l 7207 12.9 3.180 4.641 3.180 4.641 init_scf_run 11 5.9 0.000 0.001 4.611 4.611 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.611 4.611 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.150 4.577 dbcsr_mm_accdrv_process 76910 16.1 1.060 1.646 3.268 4.547 sum_up_and_integrate 119 10.3 0.012 0.015 4.512 4.518 integrate_v_rspace 119 11.3 0.002 0.002 4.500 4.507 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.104 4.177 calculate_rho_elec 119 8.7 0.011 0.017 4.103 4.176 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.536 3.573 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.848 3.034 apply_single 119 13.6 0.000 0.000 2.848 3.034 jit_kernel_multiply 13 15.8 2.150 2.863 2.150 2.863 calculate_dm_sparse 119 9.5 0.000 0.001 2.744 2.847 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.817 2.818 rs_pw_transfer 974 11.9 0.011 0.012 2.711 2.817 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.619 2.620 cp_fm_redistribute_end 50 14.0 2.385 2.599 2.390 2.600 calculate_first_density_matrix 1 7.0 0.000 0.000 2.573 2.578 ot_diis_step 108 11.5 0.006 0.006 2.562 2.563 cp_fm_diag_elpa_base 50 14.0 0.208 2.516 0.209 2.529 density_rs2pw 119 9.7 0.004 0.004 2.216 2.309 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.231 2.233 grid_integrate_task_list 119 12.3 2.035 2.144 2.035 2.144 acc_transpose_blocks 54864 15.5 0.212 0.228 1.668 2.077 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.031 2.068 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.993 2.044 wfi_extrapolate 11 7.9 0.001 0.001 1.979 1.979 init_scf_loop 11 6.9 0.000 0.000 1.944 1.945 potential_pw2rs 119 12.3 0.004 0.004 1.852 1.864 pw_transfer 1439 11.6 0.053 0.061 1.785 1.861 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.054 1.807 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.708 1.787 make_m2s 4572 13.5 0.054 0.056 1.564 1.608 mp_sum_d 4127 12.0 0.959 1.558 0.959 1.558 fft3d_ps 1201 14.6 0.370 0.472 1.479 1.549 make_images 4572 14.5 0.132 0.137 1.482 1.525 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.417 1.431 mp_waitany 12084 13.8 1.232 1.409 1.232 1.409 fft_wrap_pw1pw2_140 487 13.2 0.083 0.096 1.317 1.401 grid_collocate_task_list 119 9.7 1.295 1.356 1.295 1.356 mp_alltoall_d11v 2130 13.8 1.157 1.327 1.157 1.327 acc_transpose_blocks_kernels 54864 16.5 0.234 0.353 0.772 1.038 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.974 0.986 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=47.125000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 489.213952E+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 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1030242. 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 0.017 0.032 38.901 38.902 qs_mol_dyn_low 1 2.0 0.003 0.004 38.599 38.606 qs_forces 11 3.9 0.003 0.007 38.539 38.542 qs_energies 11 4.9 0.003 0.011 36.853 36.860 scf_env_do_scf 11 5.9 0.001 0.004 31.376 31.378 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 28.791 28.792 dbcsr_multiply_generic 2286 12.5 0.099 0.102 21.074 21.458 qs_scf_new_mos 108 7.5 0.001 0.001 19.706 19.960 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.705 19.959 ot_scf_mini 108 9.5 0.003 0.004 18.831 19.007 velocity_verlet 10 3.0 0.001 0.001 18.065 18.066 multiply_cannon 2286 13.5 0.206 0.216 16.175 17.739 multiply_cannon_loop 2286 14.5 0.902 0.982 15.091 16.523 ot_mini 108 10.5 0.001 0.001 11.645 11.884 mp_waitall_1 200699 16.5 5.493 10.704 5.493 10.704 multiply_cannon_metrocomm3 27432 15.5 0.068 0.072 4.100 9.584 qs_ot_get_derivative 108 11.5 0.001 0.002 9.200 9.380 multiply_cannon_multrec 27432 15.5 1.963 4.517 5.855 8.600 rebuild_ks_matrix 119 8.3 0.000 0.000 7.171 7.325 qs_ks_build_kohn_sham_matrix 119 9.3 0.048 0.062 7.171 7.324 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.351 6.492 dbcsr_mm_accdrv_process 47894 16.0 2.924 4.957 3.824 5.659 qs_ot_get_p 119 10.4 0.001 0.001 4.352 4.583 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.544 4.391 sum_up_and_integrate 119 10.3 0.024 0.027 4.135 4.141 integrate_v_rspace 119 11.3 0.002 0.003 4.111 4.119 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.034 4.106 apply_single 119 13.6 0.000 0.000 3.034 4.106 mp_sum_l 7207 12.9 2.033 4.009 2.033 4.009 init_scf_run 11 5.9 0.000 0.001 3.896 3.897 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.896 3.897 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.747 3.785 calculate_rho_elec 119 8.7 0.021 0.024 3.746 3.784 rs_pw_transfer 974 11.9 0.010 0.011 2.737 3.257 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.910 2.928 multiply_cannon_sync_h2d 27432 15.5 2.200 2.919 2.200 2.919 make_m2s 4572 13.5 0.052 0.053 2.419 2.643 density_rs2pw 119 9.7 0.004 0.004 2.086 2.567 init_scf_loop 11 6.9 0.006 0.030 2.564 2.566 make_images 4572 14.5 0.198 0.234 2.331 2.553 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.477 2.478 calculate_first_density_matrix 1 7.0 0.001 0.003 2.403 2.404 ot_diis_step 108 11.5 0.010 0.011 2.397 2.398 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.114 2.209 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.138 2.139 cp_fm_redistribute_end 50 14.0 1.771 2.115 1.775 2.117 calculate_dm_sparse 119 9.5 0.000 0.000 2.012 2.090 cp_fm_diag_elpa_base 50 14.0 0.327 2.009 0.340 2.058 pw_transfer 1439 11.6 0.065 0.071 1.954 1.984 grid_integrate_task_list 119 12.3 1.833 1.925 1.833 1.925 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.862 1.896 potential_pw2rs 119 12.3 0.006 0.006 1.866 1.875 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.857 1.859 jit_kernel_multiply 9 16.2 0.846 1.812 0.846 1.812 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.663 1.706 prepare_preconditioner 11 7.9 0.000 0.001 1.551 1.614 make_preconditioner 11 8.9 0.000 0.001 1.551 1.614 fft3d_ps 1201 14.6 0.511 0.568 1.564 1.595 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.455 1.549 make_images_data 4572 15.5 0.044 0.050 1.110 1.510 fft_wrap_pw1pw2_140 487 13.2 0.079 0.085 1.466 1.501 acc_transpose_blocks 27432 15.5 0.108 0.113 1.179 1.482 wfi_extrapolate 11 7.9 0.001 0.001 1.443 1.443 hybrid_alltoall_any 4725 16.4 0.050 0.111 0.975 1.436 grid_collocate_task_list 119 9.7 1.230 1.363 1.230 1.363 qs_energies_init_hamiltonians 11 5.9 0.022 0.158 1.308 1.313 mp_waitany 5720 13.7 0.745 1.298 0.745 1.298 rs_pw_transfer_RS2PW_140 130 11.5 0.143 0.185 0.776 1.297 mp_alltoall_d11v 2130 13.8 1.157 1.289 1.157 1.289 mp_allgather_i34 2286 14.5 0.531 1.275 0.531 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.243 1.250 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.153 1.198 mp_sum_d 4127 12.0 0.710 1.196 0.710 1.196 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.888 0.902 qs_env_update_s_mstruct 11 6.9 0.001 0.005 0.809 0.891 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.649 0.854 dbcsr_dot_sd 1205 11.9 0.072 0.088 0.449 0.834 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.902000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.000000, yerr=1.206045 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 521.408512E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1587563. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 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 0.039 0.052 32.141 32.144 qs_mol_dyn_low 1 2.0 0.003 0.004 31.813 31.820 qs_forces 11 3.9 0.002 0.006 31.749 31.756 qs_energies 11 4.9 0.004 0.008 30.177 30.185 scf_env_do_scf 11 5.9 0.001 0.005 25.455 25.455 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 22.953 22.953 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.232 16.322 velocity_verlet 10 3.0 0.001 0.001 15.148 15.149 qs_scf_new_mos 108 7.5 0.001 0.001 14.710 14.725 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.710 14.724 ot_scf_mini 108 9.5 0.003 0.003 13.992 14.008 multiply_cannon 2286 13.5 0.194 0.200 13.035 13.773 multiply_cannon_loop 2286 14.5 0.635 0.660 12.275 13.028 ot_mini 108 10.5 0.001 0.001 8.609 8.623 qs_ot_get_derivative 108 11.5 0.001 0.001 7.118 7.134 multiply_cannon_multrec 18288 15.5 1.916 2.800 6.795 7.098 rebuild_ks_matrix 119 8.3 0.000 0.000 6.409 6.423 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.016 6.408 6.422 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.666 5.679 dbcsr_mm_accdrv_process 38222 16.0 4.077 5.267 4.795 5.559 sum_up_and_integrate 119 10.3 0.031 0.032 3.986 3.990 integrate_v_rspace 119 11.3 0.002 0.004 3.954 3.964 init_scf_run 11 5.9 0.000 0.001 3.530 3.530 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.530 3.530 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.478 3.486 calculate_rho_elec 119 8.7 0.030 0.031 3.478 3.485 mp_waitall_1 158411 16.6 2.570 3.411 2.570 3.411 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.676 3.298 qs_ot_get_p 119 10.4 0.001 0.001 3.238 3.261 rs_pw_transfer 974 11.9 0.009 0.010 2.271 2.513 init_scf_loop 11 6.9 0.001 0.004 2.480 2.482 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.036 2.357 apply_single 119 13.6 0.000 0.000 2.035 2.356 calculate_first_density_matrix 1 7.0 0.001 0.003 2.319 2.320 density_rs2pw 119 9.7 0.004 0.004 1.997 2.248 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.183 2.189 jit_kernel_multiply 11 15.8 0.665 2.110 0.665 2.110 multiply_cannon_metrocomm3 18288 15.5 0.045 0.047 1.389 2.069 pw_transfer 1439 11.6 0.065 0.072 1.974 1.984 calculate_dm_sparse 119 9.5 0.000 0.000 1.917 1.925 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.924 1.924 grid_integrate_task_list 119 12.3 1.811 1.901 1.811 1.901 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.880 1.894 make_m2s 4572 13.5 0.044 0.045 1.747 1.883 make_images 4572 14.5 0.188 0.201 1.662 1.797 potential_pw2rs 119 12.3 0.007 0.008 1.751 1.761 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.696 1.697 prepare_preconditioner 11 7.9 0.000 0.000 1.683 1.686 make_preconditioner 11 8.9 0.000 0.001 1.683 1.686 cp_fm_redistribute_end 50 14.0 1.265 1.676 1.266 1.676 cp_fm_diag_elpa_base 50 14.0 0.394 1.597 0.408 1.641 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.636 1.638 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.538 1.622 fft3d_ps 1201 14.6 0.522 0.537 1.560 1.576 multiply_cannon_sync_h2d 18288 15.5 1.402 1.572 1.402 1.572 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.528 1.535 fft_wrap_pw1pw2_140 487 13.2 0.090 0.093 1.506 1.519 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.494 1.500 ot_diis_step 108 11.5 0.011 0.011 1.472 1.472 mp_sum_l 7207 12.9 1.069 1.406 1.069 1.406 grid_collocate_task_list 119 9.7 1.214 1.363 1.214 1.363 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.291 1.295 acc_transpose_blocks 18288 15.5 0.076 0.078 1.255 1.273 wfi_extrapolate 11 7.9 0.001 0.001 1.162 1.162 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.958 0.966 make_images_data 4572 15.5 0.044 0.048 0.789 0.935 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.868 0.889 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.665 0.847 acc_transpose_blocks_kernels 18288 16.5 0.210 0.217 0.816 0.826 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.813 0.815 mp_alltoall_d11v 2130 13.8 0.642 0.801 0.642 0.801 mp_waitany 9880 13.7 0.521 0.789 0.521 0.789 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.121 0.509 0.755 mp_alltoall_z22v 1201 16.6 0.642 0.754 0.642 0.754 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.662 0.718 cp_fm_cholesky_invert 11 10.9 0.710 0.714 0.710 0.714 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.144000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.909091, yerr=1.831767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 549.396480E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.048 34.869 34.869 qs_mol_dyn_low 1 2.0 0.003 0.013 34.640 34.647 qs_forces 11 3.9 0.001 0.002 34.571 34.573 qs_energies 11 4.9 0.001 0.001 32.847 32.853 scf_env_do_scf 11 5.9 0.000 0.001 27.909 27.910 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.481 24.481 dbcsr_multiply_generic 2286 12.5 0.099 0.102 17.825 17.929 velocity_verlet 10 3.0 0.001 0.001 17.781 17.783 qs_scf_new_mos 108 7.5 0.001 0.001 15.943 15.996 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.942 15.996 ot_scf_mini 108 9.5 0.002 0.003 15.010 15.057 multiply_cannon 2286 13.5 0.228 0.281 14.235 14.739 multiply_cannon_loop 2286 14.5 0.935 0.965 13.306 13.698 ot_mini 108 10.5 0.001 0.001 9.101 9.162 multiply_cannon_multrec 27432 15.5 2.343 3.028 8.581 8.960 qs_ot_get_derivative 108 11.5 0.001 0.001 7.296 7.343 dbcsr_mm_accdrv_process 47916 15.9 5.158 6.916 6.146 7.314 rebuild_ks_matrix 119 8.3 0.000 0.000 6.624 6.675 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.623 6.675 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.880 5.925 sum_up_and_integrate 119 10.3 0.036 0.039 3.847 3.855 integrate_v_rspace 119 11.3 0.002 0.003 3.811 3.820 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.593 3.628 calculate_rho_elec 119 8.7 0.040 0.046 3.592 3.627 init_scf_run 11 5.9 0.000 0.001 3.608 3.608 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.607 3.608 qs_ot_get_p 119 10.4 0.001 0.001 3.341 3.416 init_scf_loop 11 6.9 0.000 0.000 3.408 3.409 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.637 3.125 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.125 2.583 apply_single 119 13.6 0.000 0.000 2.125 2.583 prepare_preconditioner 11 7.9 0.000 0.000 2.537 2.544 make_preconditioner 11 8.9 0.000 0.000 2.537 2.544 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.148 2.470 make_m2s 4572 13.5 0.054 0.055 2.144 2.248 mp_waitall_1 137007 16.6 1.645 2.246 1.645 2.246 calculate_first_density_matrix 1 7.0 0.000 0.000 2.227 2.229 rs_pw_transfer 974 11.9 0.009 0.010 2.003 2.193 density_rs2pw 119 9.7 0.004 0.004 2.003 2.182 pw_transfer 1439 11.6 0.066 0.072 2.120 2.160 make_images 4572 14.5 0.268 0.329 2.039 2.142 calculate_dm_sparse 119 9.5 0.000 0.000 2.023 2.076 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.027 2.072 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.052 2.060 grid_integrate_task_list 119 12.3 1.836 1.921 1.836 1.921 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.892 1.917 jit_kernel_multiply 10 15.9 0.927 1.815 0.927 1.815 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.782 1.783 ot_diis_step 108 11.5 0.012 0.012 1.765 1.766 fft3d_ps 1201 14.6 0.558 0.610 1.702 1.740 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.737 1.737 fft_wrap_pw1pw2_140 487 13.2 0.088 0.094 1.673 1.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.609 1.623 potential_pw2rs 119 12.3 0.008 0.010 1.595 1.600 mp_sum_l 7207 12.9 1.018 1.566 1.018 1.566 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.493 1.494 cp_fm_redistribute_end 50 14.0 0.989 1.469 0.990 1.470 acc_transpose_blocks 27432 15.5 0.111 0.114 1.442 1.463 cp_fm_diag_elpa_base 50 14.0 0.458 1.403 0.478 1.445 grid_collocate_task_list 119 9.7 1.222 1.356 1.222 1.356 wfi_extrapolate 11 7.9 0.001 0.001 1.331 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.211 1.221 multiply_cannon_metrocomm3 27432 15.5 0.037 0.039 0.685 1.187 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.087 1.105 cp_fm_upper_to_full 72 13.5 0.790 1.096 0.790 1.096 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.078 1.080 multiply_cannon_sync_h2d 27432 15.5 1.002 1.060 1.002 1.060 dbcsr_complete_redistribute 329 12.2 0.120 0.149 0.775 1.050 make_images_data 4572 15.5 0.045 0.049 0.835 0.949 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.729 0.880 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.794 0.871 mp_alltoall_d11v 2130 13.8 0.726 0.868 0.726 0.868 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.833 0.838 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.565 0.830 acc_transpose_blocks_kernels 27432 16.5 0.268 0.275 0.821 0.829 mp_alltoall_z22v 1201 16.6 0.728 0.768 0.728 0.768 cp_fm_cholesky_invert 11 10.9 0.751 0.753 0.751 0.753 mp_alltoall_i22 627 13.8 0.421 0.712 0.421 0.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.869000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=522.181818, yerr=2.036851 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 600.371200E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 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 0.011 0.028 28.300 28.301 qs_mol_dyn_low 1 2.0 0.003 0.004 28.134 28.141 qs_forces 11 3.9 0.002 0.002 28.067 28.072 qs_energies 11 4.9 0.001 0.001 26.346 26.353 scf_env_do_scf 11 5.9 0.000 0.001 21.709 21.709 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.091 19.093 velocity_verlet 10 3.0 0.001 0.001 14.525 14.528 dbcsr_multiply_generic 2286 12.5 0.092 0.094 12.041 12.164 qs_scf_new_mos 108 7.5 0.001 0.001 11.028 11.048 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.028 11.048 ot_scf_mini 108 9.5 0.002 0.002 10.362 10.390 multiply_cannon 2286 13.5 0.233 0.245 9.541 9.858 multiply_cannon_loop 2286 14.5 0.329 0.341 8.622 8.844 multiply_cannon_multrec 9144 15.5 1.623 2.047 5.765 6.151 rebuild_ks_matrix 119 8.3 0.000 0.000 6.075 6.094 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.075 6.094 ot_mini 108 10.5 0.001 0.001 5.802 5.835 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.418 5.436 qs_ot_get_derivative 108 11.5 0.001 0.001 4.509 4.536 dbcsr_mm_accdrv_process 12550 15.8 3.103 3.727 4.042 4.121 sum_up_and_integrate 119 10.3 0.038 0.041 3.686 3.690 integrate_v_rspace 119 11.3 0.003 0.003 3.648 3.653 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.578 3.583 calculate_rho_elec 119 8.7 0.060 0.061 3.578 3.583 init_scf_run 11 5.9 0.000 0.001 3.191 3.191 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.191 3.191 qs_ot_get_p 119 10.4 0.001 0.001 2.836 2.870 init_scf_loop 11 6.9 0.000 0.000 2.596 2.598 pw_transfer 1439 11.6 0.066 0.070 2.170 2.181 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.076 2.089 calculate_first_density_matrix 1 7.0 0.000 0.000 2.048 2.049 density_rs2pw 119 9.7 0.004 0.004 1.905 2.046 mp_waitall_1 115863 16.7 1.425 1.942 1.425 1.942 grid_integrate_task_list 119 12.3 1.849 1.917 1.849 1.917 make_m2s 4572 13.5 0.034 0.035 1.710 1.885 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.878 1.881 rs_pw_transfer 974 11.9 0.008 0.008 1.681 1.821 make_images 4572 14.5 0.266 0.299 1.621 1.794 prepare_preconditioner 11 7.9 0.000 0.000 1.757 1.760 make_preconditioner 11 8.9 0.000 0.000 1.757 1.760 fft3d_ps 1201 14.6 0.562 0.573 1.735 1.746 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.712 1.724 calculate_dm_sparse 119 9.5 0.000 0.000 1.688 1.707 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.686 1.686 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.639 1.674 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.528 1.540 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.506 1.508 potential_pw2rs 119 12.3 0.010 0.010 1.423 1.425 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.403 1.403 grid_collocate_task_list 119 9.7 1.270 1.389 1.270 1.389 cp_fm_redistribute_end 50 14.0 0.699 1.380 0.700 1.380 cp_fm_diag_elpa_base 50 14.0 0.636 1.311 0.679 1.366 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.350 1.356 ot_diis_step 108 11.5 0.012 0.012 1.280 1.280 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.235 1.240 jit_kernel_multiply 7 15.9 0.901 1.218 0.901 1.218 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.154 1.173 apply_single 119 13.6 0.000 0.000 1.154 1.173 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.120 1.135 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.117 1.123 wfi_extrapolate 11 7.9 0.001 0.001 1.094 1.094 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.757 1.021 make_images_data 4572 15.5 0.038 0.042 0.793 1.003 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.921 acc_transpose_blocks 9144 15.5 0.038 0.038 0.886 0.895 cp_fm_cholesky_invert 11 10.9 0.875 0.877 0.875 0.877 mp_alltoall_d11v 2130 13.8 0.769 0.870 0.769 0.870 multiply_cannon_sync_h2d 9144 15.5 0.710 0.792 0.710 0.792 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.780 0.783 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.380 0.776 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.688 0.744 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.718 0.727 mp_alltoall_z22v 1201 16.6 0.621 0.677 0.621 0.677 mp_allgather_i34 2286 14.5 0.256 0.657 0.256 0.657 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.647 0.650 yz_to_x 606 15.1 0.265 0.275 0.589 0.604 mp_waitany 5200 13.7 0.457 0.589 0.457 0.589 x_to_yz 595 16.2 0.275 0.288 0.573 0.580 qs_create_task_list 11 7.9 0.000 0.000 0.550 0.574 generate_qs_task_list 11 8.9 0.189 0.211 0.549 0.574 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.301000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.363636, yerr=4.183794 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 763.203584E+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 63729. MP_Allreduce 10074 433. 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 0.014 0.035 41.387 41.388 qs_mol_dyn_low 1 2.0 0.003 0.004 41.183 41.196 qs_forces 11 3.9 0.001 0.002 41.124 41.125 qs_energies 11 4.9 0.001 0.001 39.146 39.150 scf_env_do_scf 11 5.9 0.001 0.001 33.365 33.365 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.540 25.542 velocity_verlet 10 3.0 0.001 0.001 23.382 23.387 dbcsr_multiply_generic 2286 12.5 0.099 0.100 17.300 17.454 qs_scf_new_mos 108 7.5 0.001 0.001 15.695 15.792 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.694 15.791 ot_scf_mini 108 9.5 0.002 0.002 14.623 14.725 multiply_cannon 2286 13.5 0.304 0.313 13.487 14.392 multiply_cannon_loop 2286 14.5 0.344 0.351 12.249 13.155 ot_mini 108 10.5 0.001 0.001 8.699 8.818 multiply_cannon_multrec 9144 15.5 3.365 4.791 8.520 8.635 init_scf_loop 11 6.9 0.000 0.000 7.797 7.802 rebuild_ks_matrix 119 8.3 0.000 0.001 7.348 7.494 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.348 7.493 prepare_preconditioner 11 7.9 0.000 0.000 6.819 6.833 make_preconditioner 11 8.9 0.000 0.000 6.819 6.833 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.644 6.775 qs_ot_get_derivative 108 11.5 0.001 0.001 6.661 6.762 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.374 6.711 dbcsr_mm_accdrv_process 12550 15.8 4.043 5.295 5.032 6.377 cp_fm_upper_to_full 72 14.2 3.187 4.573 3.187 4.573 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.280 4.285 calculate_rho_elec 119 8.7 0.118 0.121 4.280 4.285 sum_up_and_integrate 119 10.3 0.066 0.067 4.032 4.038 integrate_v_rspace 119 11.3 0.003 0.003 3.966 3.974 init_scf_run 11 5.9 0.000 0.001 3.754 3.754 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.753 3.753 qs_ot_get_p 119 10.4 0.001 0.001 3.198 3.336 mp_waitall_1 94719 16.7 2.334 3.213 2.334 3.213 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.443 2.848 dbcsr_complete_redistribute 329 12.2 0.306 0.312 1.998 2.825 pw_transfer 1439 11.6 0.069 0.069 2.812 2.820 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.713 2.720 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.689 2.515 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.169 2.442 apply_single 119 13.6 0.000 0.000 2.168 2.441 make_m2s 4572 13.5 0.038 0.038 2.270 2.431 mp_alltoall_i22 627 13.8 1.501 2.375 1.501 2.375 fft3d_ps 1201 14.6 0.593 0.601 2.337 2.345 make_images 4572 14.5 0.348 0.378 2.149 2.309 fft_wrap_pw1pw2_140 487 13.2 0.095 0.096 2.295 2.304 calculate_first_density_matrix 1 7.0 0.000 0.000 2.302 2.303 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.440 2.260 density_rs2pw 119 9.7 0.004 0.004 2.197 2.221 calculate_dm_sparse 119 9.5 0.000 0.000 2.130 2.148 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.284 2.108 grid_integrate_task_list 119 12.3 2.070 2.080 2.070 2.080 ot_diis_step 108 11.5 0.014 0.014 2.012 2.012 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.998 1.999 qs_ot_p2m_diag 50 11.0 0.042 0.043 1.948 1.950 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.765 1.766 mp_sum_l 7207 12.9 1.009 1.758 1.009 1.758 jit_kernel_multiply 10 15.8 0.962 1.750 0.962 1.750 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.666 1.716 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.645 1.690 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.678 1.678 grid_collocate_task_list 119 9.7 1.496 1.511 1.496 1.511 rs_pw_transfer 974 11.9 0.009 0.009 1.427 1.457 cp_fm_cholesky_invert 11 10.9 1.437 1.440 1.437 1.440 potential_pw2rs 119 12.3 0.014 0.015 1.426 1.429 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.152 1.395 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.386 1.386 cp_fm_diag_elpa_base 50 14.0 1.243 1.294 1.384 1.384 wfi_extrapolate 11 7.9 0.001 0.001 1.384 1.384 make_images_data 4572 15.5 0.043 0.046 1.100 1.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.206 1.214 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.123 1.143 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.101 1.121 mp_alltoall_d11v 2130 13.8 1.059 1.079 1.059 1.079 multiply_cannon_sync_h2d 9144 15.5 1.044 1.047 1.044 1.047 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.982 1.021 qs_create_task_list 11 7.9 0.000 0.001 0.934 0.948 generate_qs_task_list 11 8.9 0.370 0.389 0.933 0.947 yz_to_x 606 15.1 0.459 0.470 0.929 0.935 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.929 acc_transpose_blocks 9144 15.5 0.038 0.038 0.906 0.925 copy_dbcsr_to_fm 153 11.3 0.003 0.003 0.779 0.846 mp_alltoall_z22v 1201 16.6 0.793 0.828 0.793 0.828 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.388000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=716.636364, yerr=15.101311 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 501.690368E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.027 81.095 81.096 qs_mol_dyn_low 1 2.0 0.003 0.003 80.757 80.766 qs_forces 11 3.9 0.002 0.003 80.691 80.692 qs_energies 11 4.9 0.001 0.002 77.842 77.851 scf_env_do_scf 11 5.9 0.000 0.001 68.967 68.970 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.502 63.502 dbcsr_multiply_generic 2055 12.4 0.114 0.121 50.335 50.661 qs_scf_new_mos 99 7.5 0.000 0.001 46.082 46.203 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.081 46.202 ot_scf_mini 99 9.5 0.002 0.002 43.720 43.842 multiply_cannon 2055 13.4 0.176 0.180 41.632 42.600 multiply_cannon_loop 2055 14.4 1.512 1.546 40.703 41.684 velocity_verlet 10 3.0 0.001 0.001 40.463 40.464 ot_mini 99 10.5 0.001 0.001 26.102 26.211 qs_ot_get_derivative 99 11.5 0.001 0.001 19.269 19.382 multiply_cannon_multrec 49320 15.4 12.458 13.135 17.370 18.042 rebuild_ks_matrix 110 8.3 0.000 0.000 14.602 14.749 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.601 14.748 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.810 12.948 mp_waitall_1 220248 16.4 10.168 11.272 10.168 11.272 multiply_cannon_sync_h2d 49320 15.4 10.307 10.832 10.307 10.832 qs_ot_get_p 110 10.4 0.001 0.001 9.289 9.412 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.186 7.805 apply_single 110 13.6 0.000 0.000 7.185 7.805 multiply_cannon_metrocomm3 49320 15.4 0.079 0.083 6.166 7.571 sum_up_and_integrate 110 10.3 0.036 0.042 7.093 7.107 integrate_v_rspace 110 11.3 0.003 0.003 7.057 7.078 init_scf_run 11 5.9 0.000 0.001 6.813 6.813 scf_env_initial_rho_setup 11 6.9 0.002 0.014 6.813 6.813 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.624 6.748 calculate_rho_elec 110 8.6 0.021 0.026 6.624 6.747 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.117 6.698 ot_diis_step 99 11.5 0.005 0.006 6.560 6.560 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.458 6.534 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.314 6.358 init_scf_loop 11 6.9 0.000 0.000 5.438 5.438 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.302 5.303 mp_sum_l 6514 12.8 4.413 5.271 4.413 5.271 dbcsr_mm_accdrv_process 87628 16.1 1.942 2.035 4.789 5.073 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.828 4.828 cp_fm_redistribute_end 48 14.0 4.213 4.802 4.217 4.803 cp_fm_diag_elpa_base 48 14.0 0.580 4.660 0.584 4.682 rs_pw_transfer 902 11.9 0.012 0.013 3.657 4.187 wfi_extrapolate 11 7.9 0.001 0.001 4.029 4.029 density_rs2pw 110 9.6 0.004 0.005 3.420 3.978 make_m2s 4110 13.4 0.061 0.065 3.821 3.937 calculate_dm_sparse 110 9.5 0.001 0.001 3.728 3.843 make_images 4110 14.4 0.176 0.191 3.726 3.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.562 3.566 grid_integrate_task_list 110 12.3 3.244 3.423 3.244 3.423 multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.190 3.381 prepare_preconditioner 11 7.9 0.000 0.000 3.289 3.311 make_preconditioner 11 8.9 0.000 0.000 3.289 3.311 pw_transfer 1331 11.6 0.054 0.063 3.225 3.296 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.229 3.266 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.137 3.211 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.081 3.127 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.049 3.086 fft_wrap_pw1pw2_140 451 13.1 0.172 0.193 2.677 2.759 fft3d_ps 1111 14.6 0.777 0.885 2.665 2.722 calculate_first_density_matrix 1 7.0 0.000 0.000 2.688 2.700 potential_pw2rs 110 12.3 0.006 0.007 2.635 2.657 jit_kernel_multiply 13 15.9 2.572 2.591 2.572 2.591 mp_waitany 14300 13.8 1.809 2.479 1.809 2.479 mp_alltoall_d11v 2046 13.8 2.051 2.464 2.051 2.464 grid_collocate_task_list 110 9.6 2.085 2.323 2.085 2.323 acc_transpose_blocks 49320 15.4 0.210 0.219 2.077 2.143 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.932 1.951 mp_sum_d 3881 11.9 1.403 1.942 1.403 1.942 make_images_data 4110 15.4 0.042 0.045 1.743 1.860 cp_fm_cholesky_invert 11 10.9 1.800 1.804 1.800 1.804 hybrid_alltoall_any 4261 16.3 0.082 0.478 1.536 1.802 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.636 1.660 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.096000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.818182, yerr=2.479669 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 588.472320E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2462973. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.029 68.777 68.777 qs_mol_dyn_low 1 2.0 0.003 0.004 68.469 68.478 qs_forces 11 3.9 0.002 0.002 68.402 68.403 qs_energies 11 4.9 0.001 0.002 65.032 65.035 scf_env_do_scf 11 5.9 0.000 0.001 56.491 56.494 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.927 48.928 dbcsr_multiply_generic 2055 12.4 0.113 0.117 37.454 37.655 velocity_verlet 10 3.0 0.001 0.001 36.173 36.174 qs_scf_new_mos 99 7.5 0.001 0.001 32.512 32.624 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.511 32.623 multiply_cannon 2055 13.4 0.228 0.256 30.865 32.097 ot_scf_mini 99 9.5 0.003 0.003 30.858 30.975 multiply_cannon_loop 2055 14.4 0.926 0.957 29.623 30.446 ot_mini 99 10.5 0.001 0.001 18.093 18.215 multiply_cannon_multrec 24660 15.4 7.602 9.210 13.786 15.400 rebuild_ks_matrix 110 8.3 0.000 0.000 13.863 13.990 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.863 13.989 qs_ot_get_derivative 99 11.5 0.001 0.001 12.274 12.392 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.187 12.308 mp_waitall_1 176588 16.5 7.602 10.108 7.602 10.108 multiply_cannon_sync_h2d 24660 15.4 7.059 8.206 7.059 8.206 multiply_cannon_metrocomm3 24660 15.4 0.071 0.074 5.141 7.856 init_scf_loop 11 6.9 0.000 0.000 7.526 7.527 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.512 7.183 apply_single 110 13.6 0.000 0.001 6.512 7.182 sum_up_and_integrate 110 10.3 0.052 0.060 6.662 6.673 integrate_v_rspace 110 11.3 0.002 0.003 6.610 6.623 qs_ot_get_p 110 10.4 0.001 0.001 6.173 6.353 dbcsr_mm_accdrv_process 52282 16.1 4.576 5.679 6.025 6.297 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.210 6.221 calculate_rho_elec 110 8.6 0.039 0.047 6.210 6.220 init_scf_run 11 5.9 0.000 0.001 6.194 6.194 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.193 6.194 ot_diis_step 99 11.5 0.010 0.010 5.772 5.772 prepare_preconditioner 11 7.9 0.000 0.000 5.498 5.515 make_preconditioner 11 8.9 0.000 0.000 5.498 5.515 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.618 5.348 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.093 5.244 make_m2s 4110 13.4 0.057 0.059 4.204 4.646 make_images 4110 14.4 0.396 0.441 4.095 4.532 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.331 4.352 pw_transfer 1331 11.6 0.066 0.073 3.783 3.922 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.906 3.906 density_rs2pw 110 9.6 0.004 0.005 3.336 3.885 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.676 3.818 rs_pw_transfer 902 11.9 0.012 0.014 2.947 3.524 wfi_extrapolate 11 7.9 0.001 0.001 3.504 3.504 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.370 3.372 cp_fm_redistribute_end 48 14.0 2.520 3.345 2.522 3.345 grid_integrate_task_list 110 12.3 3.148 3.313 3.148 3.313 cp_fm_diag_elpa_base 48 14.0 0.788 3.204 0.819 3.286 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.283 3.284 fft_wrap_pw1pw2_140 451 13.1 0.203 0.220 3.125 3.269 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.157 3.216 fft3d_ps 1111 14.6 1.101 1.315 3.027 3.164 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.952 2.986 calculate_dm_sparse 110 9.5 0.001 0.001 2.948 2.975 make_images_data 4110 15.4 0.046 0.050 2.370 2.854 hybrid_alltoall_any 4261 16.3 0.102 0.445 2.069 2.780 calculate_first_density_matrix 1 7.0 0.000 0.000 2.600 2.603 cp_fm_cholesky_invert 11 10.9 2.561 2.568 2.561 2.568 grid_collocate_task_list 110 9.6 2.045 2.494 2.045 2.494 potential_pw2rs 110 12.3 0.008 0.008 2.463 2.476 mp_sum_l 6514 12.8 1.758 2.465 1.758 2.465 jit_kernel_multiply 13 16.3 1.098 2.451 1.098 2.451 mp_alltoall_d11v 2046 13.8 1.741 1.992 1.741 1.992 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.937 1.956 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.850 1.851 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.840 1.850 mp_waitany 10164 13.8 1.220 1.769 1.220 1.769 mp_allgather_i34 2055 14.4 0.571 1.579 0.571 1.579 multiply_cannon_metrocomm4 22605 15.4 0.075 0.079 0.780 1.575 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.527 1.539 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.216 0.962 1.532 acc_transpose_blocks 24660 15.4 0.111 0.115 1.508 1.528 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.373 1.482 mp_irecv_dv 57340 16.2 0.656 1.462 0.656 1.462 dbcsr_complete_redistribute 325 12.2 0.246 0.311 1.115 1.381 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.777000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.363636, yerr=8.059695 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 660.332544E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 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 0.012 0.029 59.820 59.821 qs_mol_dyn_low 1 2.0 0.003 0.004 59.456 59.465 qs_forces 11 3.9 0.002 0.002 59.392 59.393 qs_energies 11 4.9 0.001 0.001 56.192 56.194 scf_env_do_scf 11 5.9 0.000 0.001 48.303 48.303 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.902 39.903 velocity_verlet 10 3.0 0.001 0.001 32.442 32.444 dbcsr_multiply_generic 2055 12.4 0.107 0.110 28.113 28.352 qs_scf_new_mos 99 7.5 0.001 0.001 24.769 24.868 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.769 24.867 ot_scf_mini 99 9.5 0.002 0.003 23.553 23.667 multiply_cannon 2055 13.4 0.210 0.221 21.926 23.086 multiply_cannon_loop 2055 14.4 0.613 0.627 20.782 21.931 ot_mini 99 10.5 0.001 0.001 13.429 13.547 rebuild_ks_matrix 110 8.3 0.000 0.000 12.441 12.573 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.440 12.572 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.961 11.081 multiply_cannon_multrec 16440 15.4 3.861 4.847 9.592 10.464 mp_waitall_1 139946 16.5 6.962 10.272 6.962 10.272 qs_ot_get_derivative 99 11.5 0.001 0.001 8.946 9.062 init_scf_loop 11 6.9 0.000 0.000 8.365 8.367 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.329 7.505 prepare_preconditioner 11 7.9 0.000 0.000 6.612 6.629 make_preconditioner 11 8.9 0.000 0.000 6.612 6.629 sum_up_and_integrate 110 10.3 0.060 0.060 6.605 6.620 integrate_v_rspace 110 11.3 0.003 0.003 6.545 6.561 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.950 6.305 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.007 6.018 calculate_rho_elec 110 8.6 0.058 0.059 6.007 6.017 dbcsr_mm_accdrv_process 34862 16.1 4.530 5.197 5.584 5.764 qs_ot_get_p 110 10.4 0.001 0.001 5.367 5.515 init_scf_run 11 5.9 0.000 0.001 5.495 5.495 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.494 5.495 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.010 5.437 apply_single 110 13.6 0.000 0.000 5.010 5.437 make_m2s 4110 13.4 0.050 0.051 4.110 4.458 ot_diis_step 99 11.5 0.010 0.011 4.454 4.454 density_rs2pw 110 9.6 0.004 0.005 3.120 4.392 multiply_cannon_sync_h2d 16440 15.4 3.674 4.380 3.674 4.380 make_images 4110 14.4 0.390 0.510 3.995 4.343 rs_pw_transfer 902 11.9 0.010 0.012 2.684 3.932 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.782 3.787 pw_transfer 1331 11.6 0.065 0.072 3.720 3.727 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.053 3.704 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.613 3.624 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.448 3.448 grid_integrate_task_list 110 12.3 3.194 3.382 3.194 3.382 fft_wrap_pw1pw2_140 451 13.1 0.213 0.218 3.126 3.140 wfi_extrapolate 11 7.9 0.001 0.001 2.957 2.957 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.927 2.928 fft3d_ps 1111 14.6 1.085 1.097 2.911 2.918 cp_fm_redistribute_end 48 14.0 1.827 2.903 1.829 2.903 cp_fm_diag_elpa_base 48 14.0 1.012 2.752 1.069 2.864 make_images_data 4110 15.4 0.043 0.048 2.409 2.838 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.122 2.781 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.732 2.733 cp_fm_cholesky_invert 11 10.9 2.597 2.603 2.597 2.603 calculate_dm_sparse 110 9.5 0.001 0.001 2.488 2.515 mp_waitany 17072 13.8 1.194 2.512 1.194 2.512 calculate_first_density_matrix 1 7.0 0.000 0.000 2.452 2.453 grid_collocate_task_list 110 9.6 2.080 2.448 2.080 2.448 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.400 2.445 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.887 2.385 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.290 2.355 potential_pw2rs 110 12.3 0.010 0.010 2.326 2.337 mp_irecv_dv 48980 15.7 0.818 2.265 0.818 2.265 mp_alltoall_d11v 2046 13.8 1.717 2.170 1.717 2.170 rs_pw_transfer_RS2PW_140 121 11.5 0.176 0.180 0.896 2.140 mp_sum_l 6514 12.8 1.459 2.112 1.459 2.112 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.965 1.966 dbcsr_complete_redistribute 325 12.2 0.339 0.362 1.415 1.865 cp_fm_upper_to_full 70 13.6 1.374 1.834 1.374 1.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.678 1.692 cp_fm_cholesky_decompose 22 10.9 1.548 1.565 1.548 1.565 mp_allgather_i34 2055 14.4 0.473 1.528 0.473 1.528 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.457 1.469 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.466 jit_kernel_multiply 8 16.4 0.666 1.465 0.666 1.465 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.962 1.398 rs_gather_matrices 110 12.3 0.233 0.262 0.946 1.349 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.243 1.249 acc_transpose_blocks 16440 15.4 0.071 0.074 1.195 1.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.821000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.090909, yerr=9.219096 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 737.423360E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 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 0.038 0.069 64.828 64.829 qs_mol_dyn_low 1 2.0 0.003 0.004 64.505 64.514 qs_forces 11 3.9 0.002 0.007 64.441 64.442 qs_energies 11 4.9 0.002 0.007 61.014 61.018 scf_env_do_scf 11 5.9 0.001 0.002 52.666 52.668 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.100 41.101 velocity_verlet 10 3.0 0.001 0.001 36.786 36.788 dbcsr_multiply_generic 2055 12.4 0.115 0.119 29.186 29.345 qs_scf_new_mos 99 7.5 0.001 0.001 25.951 26.055 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.950 26.055 ot_scf_mini 99 9.5 0.003 0.003 24.336 24.429 multiply_cannon 2055 13.4 0.242 0.267 22.328 23.288 multiply_cannon_loop 2055 14.4 0.884 0.907 20.913 21.368 ot_mini 99 10.5 0.001 0.001 13.846 13.957 multiply_cannon_multrec 24660 15.4 4.242 6.829 12.636 13.863 rebuild_ks_matrix 110 8.3 0.000 0.000 12.266 12.398 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.265 12.398 init_scf_loop 11 6.9 0.005 0.037 11.525 11.526 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.836 10.950 qs_ot_get_derivative 99 11.5 0.001 0.001 9.721 9.812 prepare_preconditioner 11 7.9 0.000 0.000 9.737 9.752 make_preconditioner 11 8.9 0.000 0.001 9.737 9.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.975 9.407 dbcsr_mm_accdrv_process 52304 16.0 6.719 8.505 8.247 9.192 sum_up_and_integrate 110 10.3 0.068 0.071 6.547 6.561 integrate_v_rspace 110 11.3 0.003 0.006 6.479 6.491 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.176 6.185 calculate_rho_elec 110 8.6 0.077 0.081 6.175 6.184 mp_waitall_1 121746 16.5 4.151 6.003 4.151 6.003 make_m2s 4110 13.4 0.060 0.062 5.279 5.664 qs_ot_get_p 110 10.4 0.001 0.001 5.500 5.631 init_scf_run 11 5.9 0.000 0.001 5.531 5.532 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.531 5.532 make_images 4110 14.4 0.573 0.699 5.139 5.521 cp_fm_upper_to_full 70 13.8 3.235 4.601 3.235 4.601 ot_diis_step 99 11.5 0.011 0.011 4.090 4.091 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.018 4.082 apply_single 110 13.6 0.000 0.000 4.018 4.082 pw_transfer 1331 11.6 0.065 0.074 3.910 3.937 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.804 3.835 dbcsr_complete_redistribute 325 12.2 0.423 0.475 2.671 3.782 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.762 3.775 density_rs2pw 110 9.6 0.005 0.006 3.101 3.614 grid_integrate_task_list 110 12.3 3.255 3.499 3.255 3.499 multiply_cannon_sync_h2d 24660 15.4 3.226 3.466 3.226 3.466 fft_wrap_pw1pw2_140 451 13.1 0.204 0.215 3.280 3.314 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.243 3.285 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.276 3.277 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.147 3.245 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.419 3.176 fft3d_ps 1111 14.6 1.089 1.121 3.097 3.127 hybrid_alltoall_any 4261 16.3 0.119 0.459 2.279 3.058 make_images_data 4110 15.4 0.046 0.050 2.659 3.049 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.962 3.019 wfi_extrapolate 11 7.9 0.001 0.001 2.982 2.982 calculate_dm_sparse 110 9.5 0.001 0.001 2.904 2.930 rs_pw_transfer 902 11.9 0.010 0.012 2.426 2.885 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.753 2.835 mp_alltoall_i22 605 13.7 1.654 2.814 1.654 2.814 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.802 2.804 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.748 2.750 cp_fm_redistribute_end 48 14.0 1.376 2.723 1.377 2.724 cp_fm_diag_elpa_base 48 14.0 1.267 2.591 1.344 2.697 cp_fm_cholesky_invert 11 10.9 2.658 2.666 2.658 2.666 grid_collocate_task_list 110 9.6 2.182 2.466 2.182 2.466 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.423 2.463 calculate_first_density_matrix 1 7.0 0.000 0.001 2.446 2.450 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.322 2.324 potential_pw2rs 110 12.3 0.012 0.013 2.208 2.213 mp_alltoall_d11v 2046 13.8 1.738 2.025 1.738 2.025 jit_kernel_multiply 11 15.7 1.198 1.982 1.198 1.982 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.695 1.730 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.601 1.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.675 1.691 cp_fm_cholesky_decompose 22 10.9 1.615 1.663 1.615 1.663 mp_waitany 13376 13.8 1.110 1.600 1.110 1.600 multiply_cannon_metrocomm4 20550 15.4 0.058 0.061 0.813 1.596 mp_sum_l 6514 12.8 0.913 1.573 0.913 1.573 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.527 1.543 mp_allgather_i34 2055 14.4 0.520 1.526 0.520 1.526 mp_irecv_dv 62702 16.1 0.714 1.517 0.714 1.517 acc_transpose_blocks 24660 15.4 0.105 0.109 1.489 1.512 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.265 1.372 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.180 0.857 1.325 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.829000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.818182, yerr=11.960679 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 827.879424E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 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 0.013 0.045 55.138 55.139 qs_mol_dyn_low 1 2.0 0.003 0.004 54.867 54.876 qs_forces 11 3.9 0.002 0.002 54.792 54.803 qs_energies 11 4.9 0.001 0.001 51.103 51.115 scf_env_do_scf 11 5.9 0.000 0.001 42.881 42.881 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.215 35.215 velocity_verlet 10 3.0 0.001 0.001 31.061 31.064 dbcsr_multiply_generic 2055 12.4 0.104 0.105 22.431 22.539 qs_scf_new_mos 99 7.5 0.001 0.001 20.005 20.054 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.004 20.054 ot_scf_mini 99 9.5 0.002 0.002 18.775 18.795 multiply_cannon 2055 13.4 0.246 0.265 17.087 18.319 multiply_cannon_loop 2055 14.4 0.319 0.330 15.748 16.004 rebuild_ks_matrix 110 8.3 0.000 0.000 12.030 12.070 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.030 12.069 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.691 10.725 ot_mini 99 10.5 0.001 0.001 10.124 10.139 multiply_cannon_multrec 8220 15.4 3.203 4.477 7.412 8.340 init_scf_loop 11 6.9 0.000 0.000 7.619 7.619 mp_waitall_1 103326 16.6 5.865 7.439 5.865 7.439 sum_up_and_integrate 110 10.3 0.079 0.080 6.568 6.581 integrate_v_rspace 110 11.3 0.003 0.003 6.489 6.503 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.366 6.379 calculate_rho_elec 110 8.6 0.115 0.116 6.365 6.379 qs_ot_get_derivative 99 11.5 0.001 0.001 6.356 6.374 prepare_preconditioner 11 7.9 0.000 0.000 5.943 5.948 make_preconditioner 11 8.9 0.000 0.000 5.943 5.948 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.533 5.610 init_scf_run 11 5.9 0.000 0.001 5.097 5.097 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.096 5.097 dbcsr_mm_accdrv_process 17442 15.9 2.801 3.493 4.080 5.000 qs_ot_get_p 110 10.4 0.001 0.001 4.758 4.777 make_m2s 4110 13.4 0.038 0.040 4.140 4.430 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.954 4.358 make_images 4110 14.4 0.634 0.691 4.011 4.303 pw_transfer 1331 11.6 0.066 0.071 4.149 4.160 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.042 4.057 ot_diis_step 99 11.5 0.012 0.012 3.748 3.748 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.674 3.698 apply_single 110 13.6 0.000 0.000 3.674 3.698 fft_wrap_pw1pw2_140 451 13.1 0.215 0.219 3.511 3.527 grid_integrate_task_list 110 12.3 3.362 3.514 3.362 3.514 density_rs2pw 110 9.6 0.004 0.004 3.109 3.484 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.468 3.471 fft3d_ps 1111 14.6 1.144 1.165 3.287 3.296 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.173 3.173 multiply_cannon_sync_h2d 8220 15.4 2.920 3.025 2.920 3.025 cp_fm_cholesky_invert 11 10.9 2.830 2.834 2.830 2.834 hybrid_alltoall_any 4261 16.3 0.200 0.866 2.333 2.784 make_images_data 4110 15.4 0.038 0.043 2.373 2.784 wfi_extrapolate 11 7.9 0.001 0.001 2.730 2.730 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.681 2.692 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.666 2.667 cp_fm_redistribute_end 48 14.0 0.678 2.641 0.682 2.642 cp_fm_diag_elpa_base 48 14.0 1.780 2.455 1.952 2.612 rs_pw_transfer 902 11.9 0.010 0.010 2.147 2.549 grid_collocate_task_list 110 9.6 2.279 2.539 2.279 2.539 calculate_dm_sparse 110 9.5 0.001 0.001 2.452 2.495 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.467 2.468 calculate_first_density_matrix 1 7.0 0.000 0.000 2.269 2.270 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.119 2.133 potential_pw2rs 110 12.3 0.015 0.015 2.119 2.123 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.773 1.986 mp_alltoall_d11v 2046 13.8 1.614 1.871 1.614 1.871 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.844 1.859 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.736 1.745 cp_fm_cholesky_decompose 22 10.9 1.672 1.686 1.672 1.686 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.674 1.679 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.515 1.635 mp_allgather_i34 2055 14.4 0.530 1.629 0.530 1.629 dbcsr_complete_redistribute 325 12.2 0.562 0.577 1.409 1.496 mp_waitany 9240 13.8 1.050 1.475 1.050 1.475 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.422 1.431 jit_kernel_multiply 8 15.9 0.972 1.368 0.972 1.368 qs_create_task_list 11 7.9 0.000 0.001 1.222 1.326 generate_qs_task_list 11 8.9 0.380 0.447 1.222 1.326 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.706 1.217 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.165 0.793 1.198 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.135 1.149 rs_gather_matrices 110 12.3 0.322 0.364 0.919 1.149 multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.483 1.107 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.139000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.090909, yerr=9.958592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 1.364926E+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 67104. MP_Allreduce 9672 819. 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 0.018 0.038 86.494 86.495 qs_mol_dyn_low 1 2.0 0.003 0.004 86.191 86.200 qs_forces 11 3.9 0.002 0.002 86.114 86.124 qs_energies 11 4.9 0.001 0.002 81.942 81.952 scf_env_do_scf 11 5.9 0.001 0.001 71.870 71.870 velocity_verlet 10 3.0 0.001 0.001 55.359 55.365 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 43.803 43.805 dbcsr_multiply_generic 2055 12.4 0.118 0.121 28.076 28.163 init_scf_loop 11 6.9 0.000 0.000 27.996 27.998 prepare_preconditioner 11 7.9 0.000 0.000 25.973 25.979 make_preconditioner 11 8.9 0.000 0.000 25.973 25.979 qs_scf_new_mos 99 7.5 0.001 0.001 25.479 25.516 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.478 25.515 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.271 25.471 ot_scf_mini 99 9.5 0.002 0.002 23.746 23.765 multiply_cannon 2055 13.4 0.346 0.377 21.330 22.171 multiply_cannon_loop 2055 14.4 0.340 0.345 19.581 19.921 cp_fm_upper_to_full 70 14.2 12.611 18.054 12.611 18.054 rebuild_ks_matrix 110 8.3 0.000 0.001 14.174 14.199 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.015 14.174 14.199 ot_mini 99 10.5 0.001 0.001 13.149 13.170 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.830 12.853 dbcsr_complete_redistribute 325 12.2 1.016 1.042 7.235 10.427 multiply_cannon_multrec 8220 15.4 4.351 4.558 9.520 9.606 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.237 9.421 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.687 8.832 qs_ot_get_derivative 99 11.5 0.001 0.001 8.695 8.715 mp_alltoall_i22 605 13.7 5.318 8.511 5.318 8.511 mp_waitall_1 84994 16.7 7.212 7.994 7.212 7.994 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.749 7.783 calculate_rho_elec 110 8.6 0.227 0.227 7.749 7.783 sum_up_and_integrate 110 10.3 0.150 0.151 7.374 7.388 integrate_v_rspace 110 11.3 0.004 0.004 7.224 7.238 init_scf_run 11 5.9 0.000 0.001 5.805 5.805 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.805 5.805 make_m2s 4110 13.4 0.043 0.044 5.120 5.623 qs_ot_get_p 110 10.4 0.001 0.001 5.493 5.517 make_images 4110 14.4 0.874 0.928 4.932 5.433 pw_transfer 1331 11.6 0.075 0.075 5.300 5.305 dbcsr_mm_accdrv_process 11614 15.7 3.257 3.976 5.026 5.281 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.183 5.190 cp_fm_cholesky_invert 11 10.9 5.154 5.158 5.154 5.158 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.569 5.032 apply_single 110 13.6 0.000 0.000 4.569 5.031 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.545 4.880 fft_wrap_pw1pw2_140 451 13.1 0.221 0.222 4.522 4.528 ot_diis_step 99 11.5 0.015 0.015 4.439 4.439 fft3d_ps 1111 14.6 1.295 1.312 4.378 4.387 qs_ot_p2m_diag 48 11.0 0.150 0.155 4.008 4.015 multiply_cannon_sync_h2d 8220 15.4 3.951 3.959 3.951 3.959 density_rs2pw 110 9.6 0.004 0.004 3.784 3.814 grid_integrate_task_list 110 12.3 3.664 3.719 3.664 3.719 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.678 3.689 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.575 3.575 hybrid_alltoall_any 4261 16.3 0.257 0.552 2.823 3.547 make_images_data 4110 15.4 0.042 0.045 2.784 3.388 wfi_extrapolate 11 7.9 0.001 0.001 3.273 3.273 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.792 3.227 calculate_dm_sparse 110 9.5 0.001 0.001 3.091 3.113 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.992 2.996 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.991 2.992 cp_fm_diag_elpa_base 48 14.0 2.466 2.662 2.990 2.990 grid_collocate_task_list 110 9.6 2.630 2.657 2.630 2.657 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.515 2.523 potential_pw2rs 110 12.3 0.021 0.022 2.512 2.515 calculate_first_density_matrix 1 7.0 0.000 0.000 2.409 2.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.302 2.315 rs_pw_transfer 902 11.9 0.011 0.011 2.248 2.278 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.212 2.271 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.082 2.160 mp_alltoall_d11v 2046 13.8 1.903 1.997 1.903 1.997 cp_fm_cholesky_decompose 22 10.9 1.964 1.979 1.964 1.979 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.948 1.951 qs_create_task_list 11 7.9 0.001 0.001 1.894 1.943 generate_qs_task_list 11 8.9 0.736 0.789 1.894 1.942 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.739 1.760 jit_kernel_multiply 10 15.4 1.569 1.734 1.569 1.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.495000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1225.363636, yerr=62.124908 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 627.814400E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2520936. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.013 0.029 202.532 202.533 qs_mol_dyn_low 1 2.0 0.003 0.003 202.138 202.153 qs_forces 11 3.9 0.003 0.003 202.049 202.053 qs_energies 11 4.9 0.001 0.002 196.436 196.454 scf_env_do_scf 11 5.9 0.001 0.001 179.793 179.797 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 159.264 159.266 dbcsr_multiply_generic 2507 12.6 0.177 0.181 122.408 123.153 velocity_verlet 10 3.0 0.001 0.001 122.565 122.566 qs_scf_new_mos 117 7.6 0.001 0.001 118.511 118.903 qs_scf_loop_do_ot 117 8.6 0.001 0.001 118.510 118.902 ot_scf_mini 117 9.6 0.003 0.003 111.999 112.392 multiply_cannon 2507 13.6 0.238 0.248 100.403 102.399 multiply_cannon_loop 2507 14.6 2.032 2.102 98.175 100.133 ot_mini 117 10.6 0.001 0.001 64.394 64.779 multiply_cannon_multrec 60168 15.6 33.795 35.873 41.816 43.689 qs_ot_get_derivative 117 11.6 0.001 0.001 39.615 39.996 rebuild_ks_matrix 128 8.3 0.001 0.001 34.168 34.725 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.167 34.725 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.732 31.268 mp_waitall_1 267128 16.5 27.282 30.491 27.282 30.491 multiply_cannon_sync_h2d 60168 15.6 27.933 30.347 27.933 30.347 qs_ot_get_p 128 10.4 0.001 0.001 25.976 26.348 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.357 25.011 apply_single 128 13.6 0.001 0.001 24.356 25.011 ot_diis_step 117 11.6 0.008 0.008 24.529 24.531 init_scf_loop 11 6.9 0.000 0.000 20.451 20.453 qs_ot_p2m_diag 83 11.4 0.078 0.091 19.345 19.396 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.092 18.360 multiply_cannon_metrocomm3 60168 15.6 0.118 0.124 15.008 17.827 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.054 17.056 prepare_preconditioner 11 7.9 0.000 0.000 15.797 15.843 make_preconditioner 11 8.9 0.000 0.000 15.797 15.843 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.031 15.211 sum_up_and_integrate 128 10.3 0.089 0.107 14.559 14.575 integrate_v_rspace 128 11.3 0.004 0.004 14.469 14.491 make_m2s 5014 13.6 0.104 0.117 13.797 14.315 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.175 14.181 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.091 14.172 calculate_rho_elec 128 8.7 0.045 0.065 14.091 14.171 make_images 5014 14.6 0.400 0.418 13.616 14.142 cp_fm_redistribute_end 83 14.4 11.207 14.103 11.218 14.106 cp_fm_diag_elpa_base 83 14.4 2.845 13.734 2.876 13.850 init_scf_run 11 5.9 0.000 0.001 12.401 12.401 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.401 12.401 density_rs2pw 128 9.7 0.007 0.008 7.464 10.584 wfi_extrapolate 11 7.9 0.001 0.001 9.248 9.249 rs_pw_transfer 1046 11.9 0.016 0.018 5.998 9.184 cp_fm_cholesky_invert 11 10.9 8.921 8.929 8.921 8.929 pw_transfer 1547 11.6 0.076 0.101 8.245 8.515 calculate_dm_sparse 128 9.5 0.001 0.001 8.324 8.408 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.039 8.313 dbcsr_mm_accdrv_process 124484 16.2 3.007 3.220 7.571 8.164 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.903 8.062 mp_sum_l 7870 13.0 6.930 8.013 6.930 8.013 make_images_data 5014 15.6 0.066 0.073 6.738 7.771 grid_integrate_task_list 128 12.3 7.040 7.607 7.040 7.607 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.502 7.557 multiply_cannon_metrocomm1 60168 15.6 0.089 0.096 5.680 7.552 hybrid_alltoall_any 5200 16.5 0.290 2.249 5.898 7.273 fft_wrap_pw1pw2_140 523 13.2 0.444 0.515 6.924 7.245 fft3d_ps 1291 14.7 2.102 2.888 6.828 7.006 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.654 6.664 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.772 5.966 mp_alltoall_d11v 2415 14.1 4.296 5.856 4.296 5.856 mp_waitany 16020 13.9 2.640 5.831 2.640 5.831 grid_collocate_task_list 128 9.7 4.552 5.782 4.552 5.782 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.295 2.116 5.259 potential_pw2rs 128 12.3 0.009 0.011 4.897 4.927 cp_fm_cholesky_decompose 22 10.9 4.687 4.703 4.687 4.703 mp_sum_d 4462 12.2 3.426 4.144 3.426 4.144 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.533000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.743224 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 832.897024E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56904. MP_Allreduce 11307 944. MP_Sync 170 MP_Alltoall 1983 4616149. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_comm_split 83 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.073 191.914 191.915 qs_mol_dyn_low 1 2.0 0.003 0.004 191.456 191.469 qs_forces 11 3.9 0.003 0.007 191.374 191.376 qs_energies 11 4.9 0.002 0.010 184.550 184.560 scf_env_do_scf 11 5.9 0.001 0.002 168.232 168.242 scf_env_do_scf_inner_loop 118 6.6 0.005 0.026 135.378 135.381 velocity_verlet 10 3.0 0.001 0.001 121.067 121.069 dbcsr_multiply_generic 2527 12.6 0.186 0.193 97.849 99.092 qs_scf_new_mos 118 7.6 0.001 0.001 94.623 95.190 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.622 95.189 ot_scf_mini 118 9.6 0.004 0.005 89.770 90.380 multiply_cannon 2527 13.6 0.481 0.536 77.678 82.194 multiply_cannon_loop 2527 14.6 1.261 1.304 74.424 77.128 ot_mini 118 10.6 0.001 0.001 50.190 50.755 mp_waitall_1 216438 16.6 25.084 38.602 25.084 38.602 multiply_cannon_multrec 30324 15.6 21.939 26.164 31.566 36.182 rebuild_ks_matrix 129 8.3 0.001 0.001 33.752 34.425 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 33.751 34.424 init_scf_loop 11 6.9 0.001 0.004 32.763 32.764 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.408 31.018 qs_ot_get_derivative 118 11.6 0.001 0.002 27.898 28.507 prepare_preconditioner 11 7.9 0.000 0.000 28.329 28.430 make_preconditioner 11 8.9 0.000 0.002 28.329 28.430 multiply_cannon_metrocomm3 30324 15.6 0.097 0.103 16.159 28.299 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.028 27.607 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.351 23.449 apply_single 129 13.6 0.001 0.001 22.350 23.448 ot_diis_step 118 11.6 0.014 0.015 22.116 22.118 qs_ot_get_p 129 10.4 0.001 0.002 21.256 21.982 multiply_cannon_sync_h2d 30324 15.6 19.172 21.859 19.172 21.859 cp_fm_cholesky_invert 11 10.9 16.625 16.637 16.625 16.637 qs_ot_p2m_diag 83 11.4 0.187 0.215 16.448 16.485 make_m2s 5054 13.6 0.089 0.095 14.396 15.947 make_images 5054 14.6 1.154 1.346 14.185 15.738 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.311 15.313 sum_up_and_integrate 129 10.3 0.118 0.133 15.011 15.044 integrate_v_rspace 129 11.3 0.003 0.005 14.893 14.932 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.373 14.407 calculate_rho_elec 129 8.7 0.089 0.106 14.373 14.406 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.189 12.202 cp_fm_redistribute_end 83 14.4 7.119 12.130 7.128 12.131 cp_fm_diag_elpa_base 83 14.4 4.765 11.617 4.980 11.982 init_scf_run 11 5.9 0.000 0.001 11.490 11.491 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.489 11.491 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.909 11.338 multiply_cannon_metrocomm4 27797 15.6 0.098 0.113 3.828 11.091 mp_irecv_dv 70031 16.3 3.632 10.699 3.632 10.699 make_images_data 5054 15.6 0.064 0.073 8.815 10.632 density_rs2pw 129 9.7 0.006 0.007 7.664 10.068 hybrid_alltoall_any 5240 16.5 0.344 1.504 7.582 10.032 dbcsr_mm_accdrv_process 62734 16.2 4.557 5.309 9.086 9.682 pw_transfer 1559 11.6 0.087 0.108 9.197 9.278 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.970 9.059 wfi_extrapolate 11 7.9 0.001 0.001 8.373 8.373 rs_pw_transfer 1054 12.0 0.014 0.016 5.843 8.263 fft_wrap_pw1pw2_140 527 13.2 0.477 0.532 7.916 8.020 grid_integrate_task_list 129 12.3 7.234 7.679 7.234 7.679 fft3d_ps 1301 14.7 2.773 2.956 7.319 7.355 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.317 7.076 cp_fm_cholesky_decompose 22 10.9 6.842 6.924 6.842 6.924 calculate_dm_sparse 129 9.5 0.001 0.001 6.502 6.667 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.088 6.097 mp_sum_l 7930 13.1 3.994 5.968 3.994 5.968 grid_collocate_task_list 129 9.7 4.743 5.929 4.743 5.929 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.393 5.463 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.220 5.409 potential_pw2rs 129 12.3 0.014 0.016 5.216 5.239 mp_allgather_i34 2527 14.6 1.835 5.098 1.835 5.098 mp_waitany 11836 13.9 2.512 4.946 2.512 4.946 mp_alltoall_d11v 2423 14.1 4.145 4.547 4.145 4.547 rs_pw_transfer_RS2PW_140 140 11.5 0.353 0.381 2.099 4.505 mp_sum_d 4491 12.2 2.662 4.043 2.662 4.043 dbcsr_complete_redistribute 395 12.7 0.789 0.869 3.121 3.958 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.915000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.090909, yerr=6.331086 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 931.459072E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57335. MP_Allreduce 11226 986. MP_Sync 170 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_comm_split 83 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.061 178.111 178.111 qs_mol_dyn_low 1 2.0 0.003 0.004 177.500 177.514 qs_forces 11 3.9 0.003 0.007 177.405 177.410 qs_energies 11 4.9 0.001 0.004 170.751 170.760 scf_env_do_scf 11 5.9 0.001 0.003 155.238 155.239 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 120.020 120.020 velocity_verlet 10 3.0 0.001 0.001 114.120 114.122 dbcsr_multiply_generic 2507 12.6 0.181 0.185 81.920 83.188 qs_scf_new_mos 117 7.6 0.001 0.001 81.181 81.525 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.181 81.524 ot_scf_mini 117 9.6 0.004 0.004 77.017 77.371 multiply_cannon 2507 13.6 0.500 0.518 61.754 66.599 multiply_cannon_loop 2507 14.6 0.853 0.876 58.687 61.344 ot_mini 117 10.6 0.001 0.001 42.629 42.962 init_scf_loop 11 6.9 0.000 0.002 35.112 35.113 mp_waitall_1 170520 16.6 25.700 34.717 25.700 34.717 rebuild_ks_matrix 128 8.3 0.001 0.001 31.249 31.690 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 31.248 31.689 prepare_preconditioner 11 7.9 0.000 0.000 30.999 31.045 make_preconditioner 11 8.9 0.000 0.001 30.999 31.045 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.606 30.073 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.172 28.569 multiply_cannon_multrec 20056 15.6 13.366 16.581 21.994 25.256 multiply_cannon_metrocomm3 20056 15.6 0.059 0.064 15.587 24.597 qs_ot_get_derivative 117 11.6 0.002 0.002 22.717 23.071 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.008 21.028 apply_single 128 13.6 0.001 0.001 20.008 21.027 qs_ot_get_p 128 10.4 0.001 0.001 19.595 19.996 ot_diis_step 117 11.6 0.018 0.019 19.808 19.808 make_m2s 5014 13.6 0.081 0.085 15.212 16.158 make_images 5014 14.6 1.165 1.248 14.978 15.919 multiply_cannon_sync_h2d 20056 15.6 14.203 15.876 14.203 15.876 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.386 15.393 sum_up_and_integrate 128 10.3 0.135 0.145 14.870 14.901 integrate_v_rspace 128 11.3 0.004 0.005 14.735 14.761 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.538 14.565 calculate_rho_elec 128 8.7 0.132 0.147 14.538 14.564 cp_fm_cholesky_invert 11 10.9 14.403 14.412 14.403 14.412 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.369 14.370 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.178 11.179 cp_fm_redistribute_end 83 14.4 4.228 11.119 4.244 11.121 cp_fm_diag_elpa_base 83 14.4 6.447 10.529 6.857 11.006 make_images_data 5014 15.6 0.060 0.067 9.533 10.930 init_scf_run 11 5.9 0.000 0.001 10.399 10.400 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.399 10.399 hybrid_alltoall_any 5200 16.5 0.435 2.003 8.252 9.837 multiply_cannon_metrocomm4 17549 15.6 0.062 0.073 3.533 9.486 pw_transfer 1547 11.6 0.086 0.108 9.260 9.379 density_rs2pw 128 9.7 0.006 0.006 7.395 9.372 mp_irecv_dv 50230 16.2 3.411 9.240 3.411 9.240 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.934 9.181 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.035 9.161 dbcsr_mm_accdrv_process 41502 16.2 4.319 4.894 8.086 8.265 fft_wrap_pw1pw2_140 523 13.2 0.477 0.528 7.981 8.113 grid_integrate_task_list 128 12.3 7.264 7.775 7.264 7.775 cp_fm_upper_to_full 105 14.5 5.842 7.552 5.842 7.552 wfi_extrapolate 11 7.9 0.001 0.001 7.468 7.469 fft3d_ps 1291 14.7 2.664 2.894 7.302 7.382 cp_fm_cholesky_decompose 22 10.9 7.303 7.339 7.303 7.339 rs_pw_transfer 1046 11.9 0.014 0.015 5.294 7.269 dbcsr_complete_redistribute 395 12.7 1.167 1.194 4.656 6.476 calculate_dm_sparse 128 9.5 0.001 0.001 5.757 5.859 grid_collocate_task_list 128 9.7 4.910 5.737 4.910 5.737 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.427 5.437 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.460 5.279 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.522 5.198 mp_alltoall_d11v 2415 14.1 4.432 5.165 4.432 5.165 potential_pw2rs 128 12.3 0.020 0.023 4.936 4.955 mp_allgather_i34 2507 14.6 1.608 4.798 1.608 4.798 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.541 4.690 mp_sum_l 7870 13.0 3.148 4.675 3.148 4.675 mp_waitany 11748 13.9 2.421 4.476 2.421 4.476 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.373 4.113 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.031 4.069 rs_pw_transfer_RS2PW_140 139 11.5 0.331 0.350 1.979 3.950 mp_alltoall_i22 716 14.1 1.964 3.875 1.964 3.875 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.841 3.843 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.588 3.632 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.111000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.727273, yerr=9.808076 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.130082E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837692480 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 57191. MP_Allreduce 11251 1068. MP_Sync 168 MP_Alltoall 1700 12496376. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_comm_split 82 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.099 0.193 188.116 188.118 qs_mol_dyn_low 1 2.0 0.003 0.005 187.466 187.478 qs_forces 11 3.9 0.003 0.008 187.356 187.361 qs_energies 11 4.9 0.002 0.006 180.141 180.151 scf_env_do_scf 11 5.9 0.001 0.003 163.438 163.445 velocity_verlet 10 3.0 0.001 0.001 124.109 124.112 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.954 116.956 qs_scf_new_mos 116 7.6 0.001 0.001 79.262 79.561 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.262 79.560 dbcsr_multiply_generic 2485 12.5 0.187 0.192 78.447 79.156 ot_scf_mini 116 9.6 0.003 0.005 74.819 75.097 multiply_cannon 2485 13.5 0.549 0.591 54.075 56.917 multiply_cannon_loop 2485 14.5 1.166 1.197 50.514 52.089 init_scf_loop 11 6.9 0.001 0.006 46.359 46.360 prepare_preconditioner 11 7.9 0.000 0.001 42.216 42.255 make_preconditioner 11 8.9 0.000 0.002 42.216 42.255 ot_mini 116 10.6 0.001 0.001 41.866 42.141 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.859 40.773 multiply_cannon_multrec 29820 15.5 13.968 19.223 25.780 30.766 rebuild_ks_matrix 127 8.3 0.001 0.001 29.997 30.246 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.024 29.996 30.245 mp_waitall_1 146592 16.7 17.281 27.430 17.281 27.430 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.998 27.209 qs_ot_get_derivative 116 11.6 0.002 0.002 22.436 22.716 make_m2s 4970 13.5 0.094 0.098 20.122 21.169 make_images 4970 14.5 1.929 2.234 19.827 20.878 qs_ot_get_p 127 10.4 0.001 0.001 19.303 19.600 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.896 19.415 apply_single 127 13.6 0.001 0.001 18.896 19.415 ot_diis_step 116 11.6 0.017 0.018 19.304 19.306 cp_fm_cholesky_invert 11 10.9 16.250 16.259 16.250 16.259 cp_fm_upper_to_full 104 14.7 10.894 16.121 10.894 16.121 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.240 15.290 sum_up_and_integrate 127 10.3 0.140 0.153 14.848 14.870 qs_rho_update_rho_low 127 7.7 0.001 0.002 14.762 14.791 calculate_rho_elec 127 8.7 0.174 0.189 14.761 14.790 integrate_v_rspace 127 11.3 0.004 0.006 14.708 14.734 multiply_cannon_metrocomm3 29820 15.5 0.046 0.048 6.484 14.693 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.977 13.979 dbcsr_complete_redistribute 393 12.7 1.510 1.635 9.055 12.766 make_images_data 4970 15.5 0.063 0.067 10.866 12.692 multiply_cannon_sync_h2d 29820 15.5 11.590 12.336 11.590 12.336 dbcsr_mm_accdrv_process 61748 16.2 7.195 7.977 11.388 11.877 hybrid_alltoall_any 5155 16.4 0.521 2.172 9.785 11.700 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.666 11.341 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.755 10.757 init_scf_run 11 5.9 0.000 0.001 10.750 10.752 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.750 10.752 cp_fm_redistribute_end 82 14.4 1.858 10.671 1.873 10.676 cp_fm_diag_elpa_base 82 14.4 8.199 10.071 8.768 10.542 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.334 9.953 pw_transfer 1535 11.6 0.087 0.104 9.537 9.621 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.239 9.447 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.311 9.401 mp_alltoall_i22 712 14.1 5.509 9.200 5.509 9.200 density_rs2pw 127 9.7 0.006 0.006 7.226 8.781 fft_wrap_pw1pw2_140 519 13.2 0.478 0.495 8.253 8.348 grid_integrate_task_list 127 12.3 7.464 7.831 7.464 7.831 cp_fm_cholesky_decompose 22 10.9 7.569 7.711 7.569 7.711 wfi_extrapolate 11 7.9 0.001 0.001 7.669 7.669 fft3d_ps 1281 14.7 2.751 2.839 7.551 7.620 multiply_cannon_metrocomm4 24850 15.5 0.076 0.086 2.783 7.233 mp_irecv_dv 75445 16.2 2.640 6.961 2.640 6.961 rs_pw_transfer 1038 11.9 0.013 0.014 4.750 6.365 calculate_dm_sparse 127 9.5 0.001 0.001 6.102 6.180 mp_alltoall_d11v 2401 14.1 5.103 5.931 5.103 5.931 grid_collocate_task_list 127 9.7 5.028 5.772 5.028 5.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.390 5.437 potential_pw2rs 127 12.3 0.022 0.022 4.685 4.697 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 4.491 4.492 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.327 4.438 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.332 4.412 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.159 4.212 mp_waitany 14840 13.9 2.262 3.851 2.262 3.851 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.118000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1071.545455, yerr=9.277183 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705502176 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.531802E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108700816 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58193. MP_Allreduce 11005 1175. MP_Sync 86 MP_Alltoall 1700 18828148. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.037 173.984 173.984 qs_mol_dyn_low 1 2.0 0.003 0.010 173.588 173.602 qs_forces 11 3.9 0.010 0.013 173.499 173.503 qs_energies 11 4.9 0.001 0.002 165.945 165.954 scf_env_do_scf 11 5.9 0.001 0.001 148.866 148.868 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 113.232 113.234 velocity_verlet 10 3.0 0.001 0.001 113.204 113.208 qs_scf_new_mos 116 7.6 0.001 0.001 74.459 74.579 qs_scf_loop_do_ot 116 8.6 0.001 0.001 74.458 74.579 dbcsr_multiply_generic 2485 12.5 0.180 0.187 73.629 74.154 ot_scf_mini 116 9.6 0.003 0.004 70.079 70.216 multiply_cannon 2485 13.5 0.576 0.615 54.093 57.913 multiply_cannon_loop 2485 14.5 0.439 0.449 49.755 50.811 ot_mini 116 10.6 0.001 0.001 39.238 39.383 init_scf_loop 11 6.9 0.000 0.000 35.480 35.484 mp_waitall_1 124680 16.7 26.204 34.208 26.204 34.208 prepare_preconditioner 11 7.9 0.000 0.000 31.530 31.571 make_preconditioner 11 8.9 0.000 0.000 31.530 31.571 rebuild_ks_matrix 127 8.3 0.001 0.001 29.979 30.121 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 29.978 30.121 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.458 29.719 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.252 27.385 multiply_cannon_multrec 9940 15.5 10.305 14.393 17.534 22.013 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 12.743 20.326 qs_ot_get_derivative 116 11.6 0.001 0.002 19.664 19.803 ot_diis_step 116 11.6 0.019 0.020 19.504 19.505 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.084 19.398 apply_single 127 13.6 0.001 0.001 19.084 19.398 qs_ot_get_p 127 10.4 0.001 0.001 18.017 18.142 cp_fm_cholesky_invert 11 10.9 18.069 18.075 18.069 18.075 make_m2s 4970 13.5 0.066 0.070 15.902 17.985 make_images 4970 14.5 2.234 2.725 15.598 17.674 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.436 15.467 calculate_rho_elec 127 8.7 0.257 0.266 15.436 15.467 sum_up_and_integrate 127 10.3 0.179 0.189 15.078 15.130 integrate_v_rspace 127 11.3 0.004 0.006 14.899 14.959 qs_ot_p2m_diag 82 11.4 0.489 0.494 14.255 14.268 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.130 13.131 multiply_cannon_sync_h2d 9940 15.5 11.418 12.389 11.418 12.389 make_images_data 4970 15.5 0.050 0.059 9.725 12.117 hybrid_alltoall_any 5155 16.4 0.837 3.789 9.564 11.532 init_scf_run 11 5.9 0.000 0.001 10.348 10.348 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.348 10.348 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.105 10.117 cp_fm_diag_elpa_base 82 14.4 9.869 9.947 10.099 10.112 pw_transfer 1535 11.6 0.085 0.093 9.887 9.926 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.666 9.711 fft_wrap_pw1pw2_140 519 13.2 0.492 0.513 8.519 8.566 grid_integrate_task_list 127 12.3 7.696 8.140 7.696 8.140 multiply_cannon_metrocomm1 9940 15.5 0.028 0.028 4.478 8.078 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.909 8.009 cp_fm_cholesky_decompose 22 10.9 7.903 7.997 7.903 7.997 density_rs2pw 127 9.7 0.005 0.006 7.083 7.957 fft3d_ps 1281 14.7 2.688 2.757 7.842 7.864 dbcsr_mm_accdrv_process 20590 16.1 2.683 3.386 6.868 7.508 wfi_extrapolate 11 7.9 0.001 0.001 7.405 7.405 mp_allgather_i34 2485 14.5 2.579 6.562 2.579 6.562 calculate_dm_sparse 127 9.5 0.001 0.001 6.026 6.139 grid_collocate_task_list 127 9.7 5.351 6.011 5.351 6.011 mp_alltoall_d11v 2401 14.1 5.033 5.889 5.033 5.889 dbcsr_complete_redistribute 393 12.7 2.100 2.186 5.129 5.487 multiply_cannon_metrocomm4 7455 15.5 0.024 0.028 1.862 5.329 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.271 5.273 mp_irecv_dv 28618 15.9 1.825 5.244 1.825 5.244 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.172 5.179 rs_pw_transfer 1038 11.9 0.012 0.013 4.131 5.045 potential_pw2rs 127 12.3 0.026 0.027 4.589 4.602 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.079 4.117 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.566 3.871 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.700 3.742 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.551 3.638 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.623 3.637 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.319 3.618 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.448 3.487 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.984000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1434.272727, yerr=53.659009 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 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 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 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 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 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 2.944807E+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 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3949 59908. MP_Allreduce 10870 1518. MP_Sync 86 MP_Alltoall 1700 36954374. 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 0.024 0.056 297.269 297.269 qs_mol_dyn_low 1 2.0 0.003 0.004 296.738 296.748 qs_forces 11 3.9 0.003 0.003 296.647 296.649 qs_energies 11 4.9 0.001 0.002 287.310 287.320 scf_env_do_scf 11 5.9 0.001 0.001 265.211 265.222 velocity_verlet 10 3.0 0.001 0.001 214.083 214.091 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 139.396 139.398 init_scf_loop 11 6.9 0.000 0.000 125.562 125.565 prepare_preconditioner 11 7.9 0.000 0.000 120.501 120.524 make_preconditioner 11 8.9 0.000 0.000 120.501 120.524 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.810 117.698 qs_scf_new_mos 116 7.6 0.001 0.001 89.033 89.179 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.033 89.179 ot_scf_mini 116 9.6 0.004 0.004 84.354 84.397 dbcsr_multiply_generic 2485 12.5 0.210 0.217 81.733 82.189 cp_fm_upper_to_full 104 14.8 53.516 77.256 53.516 77.256 multiply_cannon 2485 13.5 0.704 0.761 57.632 58.194 multiply_cannon_loop 2485 14.5 0.464 0.480 54.010 55.159 ot_mini 116 10.6 0.001 0.001 43.788 43.829 dbcsr_complete_redistribute 393 12.7 3.982 4.011 30.320 43.775 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.919 40.446 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.644 38.088 rebuild_ks_matrix 127 8.3 0.001 0.001 38.003 38.035 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.002 38.034 mp_alltoall_i22 712 14.1 22.452 36.139 22.452 36.139 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.048 35.084 cp_fm_cholesky_invert 11 10.9 33.284 33.290 33.284 33.290 mp_waitall_1 102768 16.8 27.460 31.364 27.460 31.364 qs_ot_get_p 127 10.4 0.001 0.001 25.397 25.447 qs_ot_get_derivative 116 11.6 0.002 0.002 23.699 23.742 qs_ot_p2m_diag 82 11.4 0.867 0.873 21.502 21.530 make_m2s 4970 13.5 0.076 0.078 19.571 20.545 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.422 20.431 calculate_rho_elec 127 8.7 0.479 0.480 20.421 20.430 make_images 4970 14.5 3.721 3.882 19.095 20.071 ot_diis_step 116 11.6 0.022 0.022 20.053 20.053 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.812 19.813 sum_up_and_integrate 127 10.3 0.319 0.322 19.594 19.672 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.333 19.523 apply_single 127 13.6 0.001 0.001 19.333 19.523 integrate_v_rspace 127 11.3 0.004 0.004 19.275 19.353 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 18.256 19.182 multiply_cannon_multrec 9940 15.5 10.376 12.154 17.712 17.772 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.646 16.647 cp_fm_diag_elpa_base 82 14.4 12.282 13.934 16.642 16.643 multiply_cannon_sync_h2d 9940 15.5 15.535 15.556 15.535 15.556 make_images_data 4970 15.5 0.059 0.065 10.447 12.234 init_scf_run 11 5.9 0.000 0.001 12.160 12.161 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.160 12.161 hybrid_alltoall_any 5155 16.4 1.291 3.012 10.520 12.083 pw_transfer 1535 11.6 0.092 0.093 12.053 12.057 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.820 11.823 fft_wrap_pw1pw2_140 519 13.2 0.537 0.540 10.497 10.515 fft3d_ps 1281 14.7 2.718 2.729 9.868 9.882 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.195 9.234 wfi_extrapolate 11 7.9 0.001 0.001 9.086 9.086 dbcsr_mm_accdrv_process 20590 16.0 3.728 5.522 7.099 8.917 mp_alltoall_d11v 2401 14.1 8.061 8.821 8.061 8.821 cp_fm_cholesky_decompose 22 10.9 8.779 8.797 8.779 8.797 grid_integrate_task_list 127 12.3 8.521 8.684 8.521 8.684 density_rs2pw 127 9.7 0.005 0.005 8.159 8.277 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.968 7.968 calculate_dm_sparse 127 9.5 0.001 0.001 6.514 6.629 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.314 6.381 grid_collocate_task_list 127 9.7 6.307 6.338 6.307 6.338 rs_scatter_matrices 138 9.7 3.606 4.560 5.923 6.152 copy_dbcsr_to_fm 185 11.7 0.004 0.005 6.042 6.141 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=297.269000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2627.818182, yerr=166.054108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 1.261609E+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 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. 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 0.016 0.034 85.279 85.280 qs_energies 1 2.0 0.000 0.000 84.858 84.872 ls_scf 1 3.0 0.000 0.000 83.949 83.962 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.913 73.109 multiply_cannon 111 7.7 0.017 0.021 56.163 57.471 multiply_cannon_loop 111 8.7 0.200 0.218 52.658 54.258 ls_scf_main 1 4.0 0.000 0.000 52.393 52.397 density_matrix_trs4 2 5.0 0.002 0.003 46.801 46.881 ls_scf_init_scf 1 4.0 0.000 0.000 28.505 28.512 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.353 27.406 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.219 25.250 mp_waitall_1 11031 10.9 22.505 25.136 22.505 25.136 multiply_cannon_multrec 2664 9.7 8.207 8.898 15.526 17.272 multiply_cannon_sync_h2d 2664 9.7 13.817 16.199 13.817 16.199 make_m2s 222 7.7 0.008 0.011 13.098 13.587 make_images 222 8.7 0.099 0.110 13.076 13.566 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.685 12.080 make_images_data 222 9.7 0.004 0.005 7.649 8.215 hybrid_alltoall_any 227 10.6 0.215 1.823 6.550 8.055 dbcsr_mm_accdrv_process 4760 10.4 0.507 0.638 6.935 7.965 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.502 7.834 dbcsr_mm_accdrv_process_sort 4760 11.4 6.229 7.161 6.229 7.161 calculate_norms 4752 9.8 5.511 6.240 5.511 6.240 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.075 5.211 mp_sum_l 807 5.4 3.110 4.639 3.110 4.639 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.339 3.485 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.058 3.476 mp_irecv_dv 6231 10.9 2.041 3.444 2.041 3.444 make_images_sizes 222 9.7 0.000 0.000 0.729 3.424 mp_alltoall_i44 222 10.7 0.729 3.424 0.729 3.424 arnoldi_extremal 4 6.8 0.000 0.000 3.234 3.261 arnoldi_normal_ev 4 7.8 0.001 0.003 3.234 3.261 build_subspace 16 8.4 0.009 0.012 3.138 3.140 ls_scf_post 1 4.0 0.000 0.000 3.051 3.064 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.911 dbcsr_special_finalize 555 9.7 0.005 0.006 2.367 2.847 dbcsr_merge_single_wm 555 10.7 0.481 0.610 2.359 2.838 make_images_pack 222 9.7 2.207 2.621 2.208 2.623 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.320 2.557 dbcsr_sort_data 658 11.4 2.138 2.549 2.138 2.549 dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.457 2.071 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.325 2.435 buffer_matrices_ensure_size 222 8.7 1.815 2.214 1.815 2.214 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.828 1.835 rebuild_ks_matrix 3 7.3 0.000 0.000 1.818 1.825 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.011 1.818 1.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.280000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 2.104234E+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 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.041 90.630 90.632 qs_energies 1 2.0 0.000 0.000 90.200 90.204 ls_scf 1 3.0 0.000 0.000 88.880 88.883 dbcsr_multiply_generic 111 6.7 0.015 0.015 74.884 75.213 multiply_cannon 111 7.7 0.029 0.043 53.255 56.603 ls_scf_main 1 4.0 0.000 0.000 54.745 54.751 multiply_cannon_loop 111 8.7 0.116 0.122 49.987 52.536 density_matrix_trs4 2 5.0 0.002 0.003 49.050 49.242 ls_scf_init_scf 1 4.0 0.000 0.000 30.611 30.612 mp_waitall_1 9105 10.9 21.040 30.009 21.040 30.009 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.389 29.513 multiply_cannon_multrec 1332 9.7 13.242 17.003 22.455 27.395 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.973 26.986 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.747 21.034 make_m2s 222 7.7 0.006 0.007 15.187 15.867 make_images 222 8.7 1.569 1.921 15.157 15.839 dbcsr_mm_accdrv_process 4041 10.4 0.288 0.453 8.812 10.350 dbcsr_mm_accdrv_process_sort 4041 11.4 8.405 9.920 8.405 9.920 make_images_data 222 9.7 0.004 0.004 8.754 9.687 hybrid_alltoall_any 227 10.6 0.518 2.422 8.158 9.142 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.229 7.832 mp_irecv_dv 3311 11.0 3.209 7.781 3.209 7.781 mp_sum_l 807 5.4 5.131 7.734 5.131 7.734 calculate_norms 2376 9.8 5.987 6.711 5.987 6.711 multiply_cannon_sync_h2d 1332 9.7 4.839 6.123 4.839 6.123 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.936 6.034 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.011 5.215 arnoldi_extremal 4 6.8 0.000 0.000 4.656 4.677 arnoldi_normal_ev 4 7.8 0.001 0.005 4.656 4.677 build_subspace 16 8.4 0.014 0.021 4.400 4.404 ls_scf_post 1 4.0 0.000 0.000 3.524 3.528 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.178 3.416 ls_scf_store_result 1 5.0 0.000 0.000 3.231 3.347 dbcsr_matrix_vector_mult_local 304 10.0 2.781 3.283 2.783 3.285 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.171 2.953 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.615 2.713 mp_allgather_i34 111 8.7 0.974 2.421 0.974 2.421 make_images_pack 222 9.7 2.028 2.406 2.030 2.408 dbcsr_sort_data 436 11.2 1.809 2.024 1.809 2.024 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.881 1.883 rebuild_ks_matrix 3 7.3 0.000 0.000 1.868 1.870 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.868 1.870 dbcsr_data_new 4174 10.1 1.608 1.830 1.608 1.830 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.632000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1713.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 2.701648E+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 265470. MP_Allreduce 3058 11181. 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 0.030 0.044 94.321 94.322 qs_energies 1 2.0 0.000 0.000 93.730 93.739 ls_scf 1 3.0 0.000 0.001 92.328 92.337 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.674 76.964 ls_scf_main 1 4.0 0.000 0.009 57.665 57.674 multiply_cannon 111 7.7 0.045 0.137 52.813 56.508 multiply_cannon_loop 111 8.7 0.099 0.105 49.294 53.368 density_matrix_trs4 2 5.0 0.002 0.004 51.657 51.835 mp_waitall_1 7281 11.0 23.936 33.951 23.936 33.951 ls_scf_init_scf 1 4.0 0.000 0.004 31.095 31.124 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.526 29.606 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.141 27.155 multiply_cannon_multrec 888 9.7 12.668 15.404 21.173 24.521 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.886 23.305 make_m2s 222 7.7 0.006 0.007 17.128 18.389 make_images 222 8.7 1.970 2.277 17.089 18.350 hybrid_alltoall_any 227 10.6 0.622 2.861 9.441 10.843 make_images_data 222 9.7 0.003 0.004 9.779 10.716 dbcsr_mm_accdrv_process 3754 10.4 0.251 0.411 8.042 9.221 mp_sum_l 807 5.4 5.170 9.034 5.170 9.034 dbcsr_mm_accdrv_process_sort 3754 11.4 7.673 8.811 7.673 8.811 multiply_cannon_sync_h2d 888 9.7 5.940 7.738 5.940 7.738 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.473 7.171 mp_irecv_dv 2335 11.1 2.458 7.125 2.458 7.125 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.970 7.083 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.897 7.041 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.923 5.112 arnoldi_extremal 4 6.8 0.000 0.000 5.061 5.080 arnoldi_normal_ev 4 7.8 0.001 0.005 5.061 5.080 build_subspace 16 8.4 0.014 0.020 4.754 4.761 calculate_norms 1584 9.8 4.318 4.715 4.318 4.715 mp_allgather_i34 111 8.7 1.366 3.830 1.366 3.830 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.464 3.775 dbcsr_matrix_vector_mult_local 304 10.0 3.058 3.618 3.060 3.619 ls_scf_post 1 4.0 0.001 0.011 3.568 3.579 ls_scf_store_result 1 5.0 0.000 0.000 3.309 3.393 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.863 2.976 make_images_sizes 222 9.7 0.000 0.000 1.019 2.234 mp_alltoall_i44 222 10.7 1.019 2.234 1.019 2.234 dbcsr_sort_data 325 11.1 1.881 2.192 1.881 2.192 make_images_pack 222 9.7 1.821 2.144 1.823 2.147 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.064 2.094 rebuild_ks_matrix 3 7.3 0.000 0.000 2.045 2.076 qs_ks_build_kohn_sham_matrix 3 8.3 0.007 0.052 2.045 2.076 dbcsr_data_release 9322 10.9 1.311 1.934 1.311 1.934 dbcsr_finalize 304 7.8 0.026 0.032 1.611 1.897 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.322000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2211.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 3.332252E+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 266696. MP_Allreduce 3058 13371. 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 0.043 0.077 97.044 97.046 qs_energies 1 2.0 0.000 0.001 96.365 96.370 ls_scf 1 3.0 0.000 0.001 94.693 94.697 dbcsr_multiply_generic 111 6.7 0.016 0.019 78.324 78.548 ls_scf_main 1 4.0 0.000 0.002 58.821 58.823 multiply_cannon 111 7.7 0.048 0.091 51.586 55.631 density_matrix_trs4 2 5.0 0.003 0.006 52.672 52.802 multiply_cannon_loop 111 8.7 0.115 0.124 46.596 49.468 ls_scf_init_scf 1 4.0 0.001 0.003 32.626 32.628 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.222 31.296 mp_waitall_1 6369 11.0 22.793 30.028 22.793 30.028 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.770 28.780 multiply_cannon_multrec 1332 9.7 14.172 17.157 22.012 24.705 make_m2s 222 7.7 0.006 0.007 21.156 22.539 make_images 222 8.7 3.141 3.597 21.106 22.491 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.389 16.579 make_images_data 222 9.7 0.004 0.004 11.824 13.417 hybrid_alltoall_any 227 10.6 0.798 3.781 11.207 13.073 dbcsr_mm_accdrv_process 3641 10.4 0.236 0.405 7.479 8.993 dbcsr_mm_accdrv_process_sort 3641 11.4 7.106 8.576 7.106 8.576 mp_sum_l 807 5.4 4.029 7.043 4.029 7.043 multiply_cannon_sync_h2d 1332 9.7 5.561 6.230 5.561 6.230 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.095 5.968 mp_irecv_dv 3229 10.9 2.072 5.901 2.072 5.901 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.037 5.430 arnoldi_extremal 4 6.8 0.000 0.000 5.201 5.214 arnoldi_normal_ev 4 7.8 0.001 0.005 5.201 5.214 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.413 5.186 build_subspace 16 8.4 0.014 0.021 4.866 4.873 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.526 4.697 calculate_norms 2376 9.8 4.197 4.584 4.197 4.584 mp_allgather_i34 111 8.7 2.135 4.364 2.135 4.364 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.586 3.884 dbcsr_matrix_vector_mult_local 304 10.0 3.198 3.707 3.200 3.709 dbcsr_sort_data 658 11.4 3.106 3.471 3.106 3.471 ls_scf_post 1 4.0 0.000 0.001 3.246 3.251 dbcsr_special_finalize 555 9.7 0.006 0.007 2.856 3.250 dbcsr_merge_single_wm 555 10.7 0.538 0.676 2.847 3.242 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.064 3.117 ls_scf_store_result 1 5.0 0.000 0.000 3.001 3.049 dbcsr_data_release 10477 10.7 1.577 2.410 1.577 2.410 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.142 2.144 rebuild_ks_matrix 3 7.3 0.000 0.000 2.118 2.120 qs_ks_build_kohn_sham_matrix 3 8.3 0.013 0.037 2.118 2.120 dbcsr_finalize 304 7.8 0.049 0.061 1.799 1.964 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.046000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2697.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 4.625334E+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 265558. MP_Allreduce 3049 15663. 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 0.041 0.058 98.942 98.943 qs_energies 1 2.0 0.000 0.000 98.175 98.181 ls_scf 1 3.0 0.000 0.000 96.214 96.225 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.747 77.994 ls_scf_main 1 4.0 0.000 0.000 62.067 62.070 multiply_cannon 111 7.7 0.078 0.152 55.207 60.709 density_matrix_trs4 2 5.0 0.002 0.003 54.886 54.991 multiply_cannon_loop 111 8.7 0.069 0.075 50.821 52.550 mp_waitall_1 5436 11.0 26.452 31.954 26.452 31.954 ls_scf_init_scf 1 4.0 0.000 0.000 30.582 30.585 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.248 29.296 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.084 27.094 multiply_cannon_multrec 444 9.7 14.082 16.501 21.102 22.790 make_m2s 222 7.7 0.004 0.005 17.818 20.188 make_images 222 8.7 3.721 4.419 17.756 20.130 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.785 16.133 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.458 14.929 make_images_data 222 9.7 0.003 0.004 10.011 12.353 hybrid_alltoall_any 227 10.6 0.789 3.750 9.854 12.279 dbcsr_mm_accdrv_process 3003 10.4 0.175 0.341 6.727 7.862 multiply_cannon_sync_h2d 444 9.7 6.576 7.656 6.576 7.656 dbcsr_mm_accdrv_process_sort 3003 11.4 6.413 7.520 6.413 7.520 mp_allgather_i34 111 8.7 2.629 6.997 2.629 6.997 arnoldi_extremal 4 6.8 0.000 0.000 5.711 5.723 arnoldi_normal_ev 4 7.8 0.002 0.005 5.711 5.723 build_subspace 16 8.4 0.015 0.020 5.325 5.337 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.543 4.667 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.706 4.502 mp_irecv_dv 1241 11.2 1.686 4.479 1.686 4.479 mp_sum_l 807 5.4 2.765 4.391 2.765 4.391 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.135 4.303 dbcsr_matrix_vector_mult_local 304 10.0 3.669 4.111 3.671 4.113 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.595 3.695 calculate_norms 792 9.8 3.563 3.660 3.563 3.660 ls_scf_post 1 4.0 0.000 0.000 3.565 3.571 make_images_sizes 222 9.7 0.000 0.000 1.163 3.510 mp_alltoall_i44 222 10.7 1.162 3.509 1.162 3.509 ls_scf_store_result 1 5.0 0.000 0.000 3.337 3.396 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.871 3.190 dbcsr_finalize 304 7.8 0.062 0.078 2.197 2.258 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.151 2.152 rebuild_ks_matrix 3 7.3 0.000 0.000 2.119 2.120 qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.004 2.119 2.120 dbcsr_merge_all 275 8.9 0.473 0.522 2.049 2.096 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.943000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3594.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07_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 8.770986E+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 284111. MP_Allreduce 3043 21950. 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 0.079 0.099 108.180 108.180 qs_energies 1 2.0 0.000 0.000 106.790 106.802 ls_scf 1 3.0 0.000 0.000 103.851 103.863 dbcsr_multiply_generic 111 6.7 0.023 0.025 77.355 77.459 ls_scf_main 1 4.0 0.000 0.000 66.120 66.121 density_matrix_trs4 2 5.0 0.002 0.003 56.853 56.907 multiply_cannon 111 7.7 0.141 0.251 49.944 52.011 multiply_cannon_loop 111 8.7 0.067 0.069 46.468 47.330 ls_scf_init_scf 1 4.0 0.000 0.000 34.084 34.085 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.419 32.433 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.600 29.614 mp_waitall_1 4527 11.1 22.231 26.057 22.231 26.057 make_m2s 222 7.7 0.005 0.005 23.845 24.849 make_images 222 8.7 4.585 4.967 23.739 24.741 multiply_cannon_multrec 444 9.7 17.894 18.398 22.486 22.953 hybrid_alltoall_any 227 10.6 1.658 3.624 12.900 15.532 make_images_data 222 9.7 0.003 0.003 13.108 15.530 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.542 11.043 multiply_cannon_sync_h2d 444 9.7 8.848 8.892 8.848 8.892 arnoldi_extremal 4 6.8 0.000 0.000 7.344 7.361 arnoldi_normal_ev 4 7.8 0.004 0.010 7.344 7.361 build_subspace 16 8.4 0.026 0.037 6.775 6.786 dbcsr_matrix_vector_mult 304 9.0 0.016 0.033 5.421 5.588 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.242 5.331 dbcsr_matrix_vector_mult_local 304 10.0 5.014 5.316 5.016 5.318 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.003 5.245 dbcsr_mm_accdrv_process 1814 10.4 0.277 0.322 4.423 4.547 dbcsr_mm_accdrv_process_sort 1814 11.4 4.122 4.249 4.122 4.249 ls_scf_post 1 4.0 0.000 0.000 3.647 3.658 mp_allgather_i34 111 8.7 1.134 3.581 1.134 3.581 make_images_sizes 222 9.7 0.000 0.000 1.420 3.467 mp_alltoall_i44 222 10.7 1.420 3.467 1.420 3.467 ls_scf_store_result 1 5.0 0.000 0.000 3.399 3.407 calculate_norms 792 9.8 3.239 3.274 3.239 3.274 dbcsr_finalize 304 7.8 0.082 0.089 3.080 3.149 dbcsr_merge_all 275 8.9 0.888 0.915 2.867 2.930 qs_energies_init_hamiltonians 1 3.0 0.002 0.002 2.909 2.909 dbcsr_complete_redistribute 5 7.6 1.432 1.469 2.761 2.874 dbcsr_data_release 12724 10.6 2.327 2.864 2.327 2.864 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.586 2.588 matrix_ls_to_qs 2 6.0 0.000 0.000 2.411 2.531 rebuild_ks_matrix 3 7.3 0.000 0.000 2.519 2.521 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.519 2.521 dbcsr_sort_data 325 11.1 2.439 2.490 2.439 2.490 dbcsr_new_transposed 4 7.5 0.243 0.253 2.274 2.286 dbcsr_frobenius_norm 74 6.6 2.056 2.137 2.192 2.231 dbcsr_add_d 103 6.2 0.000 0.000 2.129 2.202 dbcsr_add_anytype 103 7.2 0.859 0.891 2.129 2.202 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.180000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6842.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: bc2b9ad9f307a2d1e1ed8475fc27b058679d7d07 Summary: empty Status: OK