=== 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: 54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac ################# 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 2022.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, 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 (26.10.2022) # # \ 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 --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=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MPI_VERSION=3 DFLAGS += -D__MAX_CONTR=$(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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/01 job id: 43375114 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/02 job id: 43375116 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/03 job id: 43375118 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/04 job id: 43375119 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/05 job id: 43375122 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/06 job id: 43375127 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/07 job id: 43375129 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/08 job id: 43375131 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/09 job id: 43375134 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/10 job id: 43375137 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/11 job id: 43375141 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/12 job id: 43375143 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/13 job id: 43375147 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/14 job id: 43375148 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/15 job id: 43375149 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/16 job id: 43375150 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/17 job id: 43375151 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/18 job id: 43375152 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/19 job id: 43375153 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/20 job id: 43375154 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/21 job id: 43375155 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/22 job id: 43375156 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/23 job id: 43375157 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/24 job id: 43375159 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/25 job id: 43375160 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/26 job id: 43375161 --- 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 0.022 0.036 132.336 132.336 farming_run 1 2.0 131.826 131.828 132.304 132.308 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.446134E+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 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 30 829726. MP_ISendRecv 135 235435. MP_Wait 281 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 0.024 114.816 114.817 qs_energies 1 2.0 0.000 0.000 114.609 114.611 mp2_main 1 3.0 0.000 0.000 112.628 112.629 mp2_gpw_main 1 4.0 0.020 0.026 111.778 111.780 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 93.252 93.372 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.350 55.469 mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.168 41.645 46.626 get_2c_integrals 1 6.0 0.000 0.000 36.901 37.729 integrate_v_rspace 273 8.0 0.437 0.450 25.058 29.686 pw_transfer 6555 10.6 0.380 0.389 27.293 27.574 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.967 26.209 grid_integrate_task_list 273 9.0 20.877 25.943 20.877 25.943 fft_wrap_pw1pw2_100 2178 12.4 1.174 1.269 23.524 23.795 compute_2c_integrals 1 7.0 0.003 0.003 19.257 19.258 compute_2c_integrals_loop_lm 1 8.0 0.004 0.004 18.826 18.969 mp2_eri_2c_integrate_gpw 1 9.0 2.398 2.435 18.823 18.966 rpa_ri_compute_en 1 5.0 0.001 0.001 18.418 18.493 cp_fm_cholesky_decompose 12 8.2 17.585 18.448 17.585 18.448 cholesky_decomp 1 7.0 0.000 0.000 16.488 17.322 fft3d_s 5443 13.4 16.094 16.343 16.116 16.366 ao_to_mo_and_store_B_mult_1 272 7.0 10.855 15.599 10.855 15.599 calculate_wavefunction 272 8.0 5.391 5.461 12.502 13.145 rpa_num_int 1 6.0 0.000 0.001 10.546 10.556 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.483 10.545 calc_mat_Q 8 8.0 0.000 0.000 9.331 9.446 contract_S_to_Q 8 9.0 0.000 0.000 8.754 8.866 calc_potential_gpw 544 9.5 0.005 0.006 8.232 8.608 parallel_gemm_fm 14 9.1 0.000 0.000 8.343 8.431 parallel_gemm_fm_cosma 14 10.1 8.343 8.431 8.343 8.431 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.184 8.407 potential_pw2rs 545 10.0 0.107 0.109 7.679 8.347 collocate_single_gaussian 272 10.0 0.041 0.043 7.426 7.689 create_integ_mat 1 6.0 0.014 0.027 7.655 7.665 array2fm 1 7.0 0.000 0.000 6.739 7.075 pw_scatter_s 2720 13.7 4.443 4.603 4.443 4.603 pw_gather_s 2722 13.2 3.882 4.214 3.882 4.214 array2fm_buffer_send 1 8.0 2.982 3.159 2.982 3.159 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.778325, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 0.042 395.505 395.507 farming_run 1 2.0 394.817 394.837 395.469 395.471 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.222980E+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 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 26121101. MP_SendRecv 2171 2843495. MP_ISendRecv 1739 144022. MP_Wait 2051 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 0.015 0.046 209.180 209.181 qs_energies 1 2.0 0.000 0.000 208.895 208.905 scf_env_do_scf 1 3.0 0.000 0.000 106.090 106.091 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.218 105.226 rebuild_ks_matrix 4 6.0 0.000 0.000 105.217 105.225 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 105.217 105.225 hfx_ks_matrix 4 8.0 0.001 0.001 104.834 104.837 integrate_four_center 4 9.0 0.144 0.463 104.833 104.836 mp2_main 1 3.0 0.000 0.000 102.506 102.516 mp2_gpw_main 1 4.0 0.034 0.047 101.628 101.640 integrate_four_center_main 4 10.0 0.153 0.519 96.738 99.125 integrate_four_center_bin 265 11.0 96.585 98.757 96.585 98.757 init_scf_loop 1 4.0 0.000 0.000 91.923 91.924 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.849 75.885 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.488 55.521 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.162 42.260 47.155 integrate_v_rspace 95 8.0 0.398 0.569 28.649 33.288 pw_transfer 2240 10.6 0.146 0.178 29.879 30.318 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.890 29.311 ao_to_mo_and_store_B_mult_1 91 7.0 10.541 28.997 10.541 28.997 grid_integrate_task_list 95 9.0 23.942 28.812 23.942 28.812 mp2_ri_gpw_compute_en 1 5.0 0.060 0.071 26.626 28.322 fft_wrap_pw1pw2_100 730 12.4 1.273 1.475 26.621 27.150 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.831 1.882 24.944 24.956 get_2c_integrals 1 6.0 0.000 0.000 20.265 20.297 compute_2c_integrals 1 7.0 0.003 0.004 19.248 19.251 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.844 19.124 mp2_eri_2c_integrate_gpw 1 9.0 1.741 1.871 18.843 19.123 fft3d_s 1823 13.4 18.413 18.979 18.427 18.992 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.165 14.165 calculate_wavefunction 91 8.0 2.012 2.042 9.731 9.967 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.585 8.799 9.411 potential_pw2rs 186 10.0 0.033 0.035 8.620 9.238 local_gemm 172 8.0 8.244 8.842 8.244 8.842 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.225 8.548 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.519 7.928 8.382 calc_potential_gpw 182 9.5 0.002 0.002 7.908 8.155 collocate_single_gaussian 91 10.0 0.017 0.020 7.877 8.065 mp2_ri_gpw_compute_en_ener 172 7.0 6.341 6.432 6.341 6.432 mp_sendrecv_dm3 2068 8.0 5.958 6.409 5.958 6.409 mp_sync 38 10.4 2.768 5.688 2.768 5.688 pw_gather_s 912 13.2 4.904 5.352 4.904 5.352 pw_scatter_s 910 13.7 3.928 4.247 3.928 4.247 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.629513, 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/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 450.551808E+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 592243. MP_ISendRecv 45220 5520. MP_Wait 60486 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 0.029 52.966 52.967 qs_mol_dyn_low 1 2.0 0.003 0.003 52.688 52.697 qs_forces 11 3.9 0.002 0.002 52.627 52.628 qs_energies 11 4.9 0.001 0.002 51.169 51.190 scf_env_do_scf 11 5.9 0.000 0.001 45.401 45.402 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.242 43.243 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.358 34.886 qs_scf_new_mos 108 7.5 0.000 0.001 33.116 33.443 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.115 33.442 ot_scf_mini 108 9.5 0.002 0.002 31.379 31.562 multiply_cannon 2286 13.5 0.186 0.194 26.260 28.098 multiply_cannon_loop 2286 14.5 1.510 1.579 25.550 27.372 velocity_verlet 10 3.0 0.001 0.002 26.535 26.536 ot_mini 108 10.5 0.001 0.001 20.188 20.427 qs_ot_get_derivative 108 11.5 0.001 0.001 17.181 17.392 mp_waitall_1 267858 16.1 9.266 15.568 9.266 15.568 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 6.294 13.420 multiply_cannon_multrec 54864 15.5 4.156 6.492 7.424 10.765 rebuild_ks_matrix 119 8.3 0.000 0.000 7.852 7.985 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.852 7.985 mp_sum_l 7207 12.9 6.055 7.913 6.055 7.913 multiply_cannon_sync_h2d 54864 15.5 5.830 7.862 5.830 7.862 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.946 7.070 qs_ot_get_p 119 10.4 0.001 0.001 6.453 6.761 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.881 6.340 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.814 5.924 init_scf_run 11 5.9 0.000 0.001 4.544 4.544 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.544 4.544 sum_up_and_integrate 119 10.3 0.012 0.014 4.518 4.524 integrate_v_rspace 119 11.3 0.002 0.002 4.506 4.513 dbcsr_mm_accdrv_process 76910 16.1 1.191 1.849 3.190 4.437 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.167 4.339 calculate_rho_elec 119 8.7 0.011 0.016 4.167 4.339 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.034 3.738 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.502 3.576 calculate_dm_sparse 119 9.5 0.000 0.000 2.946 3.107 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.908 3.101 apply_single 119 13.6 0.000 0.000 2.908 3.101 rs_pw_transfer 974 11.9 0.011 0.012 2.816 2.901 ot_diis_step 108 11.5 0.006 0.006 2.676 2.677 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.569 2.647 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.619 2.619 jit_kernel_multiply 13 15.8 1.936 2.508 1.936 2.508 calculate_first_density_matrix 1 7.0 0.000 0.000 2.416 2.421 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.408 2.409 cp_fm_redistribute_end 50 14.0 2.185 2.385 2.189 2.386 cp_fm_diag_elpa_base 50 14.0 0.196 2.350 0.197 2.359 density_rs2pw 119 9.7 0.004 0.004 2.227 2.310 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.203 2.205 acc_transpose_blocks 54864 15.5 0.232 0.247 1.757 2.172 init_scf_loop 11 6.9 0.000 0.000 2.141 2.141 grid_integrate_task_list 119 12.3 2.022 2.121 2.022 2.121 wfi_extrapolate 11 7.9 0.001 0.001 2.070 2.070 mp_sum_d 4125 12.0 1.382 1.988 1.382 1.988 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.909 1.951 potential_pw2rs 119 12.3 0.004 0.004 1.871 1.889 make_m2s 4572 13.5 0.054 0.056 1.731 1.785 pw_transfer 1439 11.6 0.051 0.056 1.664 1.738 make_images 4572 14.5 0.133 0.140 1.649 1.703 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.589 1.666 mp_alltoall_d11v 2130 13.8 1.398 1.651 1.398 1.651 fft3d_ps 1201 14.6 0.358 0.464 1.367 1.440 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.390 1.409 mp_waitany 12084 13.8 1.261 1.387 1.261 1.387 grid_collocate_task_list 119 9.7 1.289 1.345 1.289 1.345 fft_wrap_pw1pw2_140 487 13.2 0.080 0.094 1.227 1.303 dbcsr_dot_sd 1205 11.9 0.047 0.057 0.758 1.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.967000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=429.636364, yerr=0.481046 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 486.866944E+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 958722. MP_ISendRecv 33558 37093. MP_Wait 40318 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 0.027 0.044 39.402 39.403 qs_mol_dyn_low 1 2.0 0.003 0.003 39.145 39.153 qs_forces 11 3.9 0.008 0.014 39.079 39.079 qs_energies 11 4.9 0.001 0.001 37.400 37.409 scf_env_do_scf 11 5.9 0.000 0.001 32.284 32.285 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.718 29.719 dbcsr_multiply_generic 2286 12.5 0.099 0.103 21.747 22.091 qs_scf_new_mos 108 7.5 0.001 0.001 20.497 20.748 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.496 20.747 ot_scf_mini 108 9.5 0.002 0.003 19.569 19.746 velocity_verlet 10 3.0 0.002 0.004 18.540 18.541 multiply_cannon 2286 13.5 0.209 0.221 16.412 17.996 multiply_cannon_loop 2286 14.5 0.907 0.981 15.218 16.729 ot_mini 108 10.5 0.001 0.001 12.125 12.359 mp_waitall_1 217478 16.2 6.337 11.448 6.337 11.448 qs_ot_get_derivative 108 11.5 0.001 0.001 9.602 9.780 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.232 9.381 multiply_cannon_multrec 27432 15.5 1.955 4.516 5.835 8.766 rebuild_ks_matrix 119 8.3 0.000 0.000 7.289 7.429 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 7.289 7.429 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.465 6.593 dbcsr_mm_accdrv_process 47894 16.0 3.001 5.165 3.810 5.642 qs_ot_get_p 119 10.4 0.001 0.001 4.469 4.699 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.671 4.521 sum_up_and_integrate 119 10.3 0.024 0.027 4.298 4.304 integrate_v_rspace 119 11.3 0.002 0.002 4.274 4.281 mp_sum_l 7207 12.9 2.216 4.180 2.216 4.180 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.079 4.159 apply_single 119 13.6 0.000 0.000 3.079 4.159 init_scf_run 11 5.9 0.000 0.001 3.876 3.877 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.876 3.876 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.700 3.739 calculate_rho_elec 119 8.7 0.021 0.024 3.699 3.739 make_m2s 4572 13.5 0.052 0.054 2.678 2.908 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.886 2.907 multiply_cannon_sync_h2d 27432 15.5 2.162 2.855 2.162 2.855 make_images 4572 14.5 0.200 0.236 2.589 2.817 rs_pw_transfer 974 11.9 0.010 0.011 2.704 2.804 init_scf_loop 11 6.9 0.000 0.000 2.542 2.542 ot_diis_step 108 11.5 0.011 0.011 2.462 2.463 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.436 2.437 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.287 2.379 calculate_first_density_matrix 1 7.0 0.000 0.000 2.325 2.327 calculate_dm_sparse 119 9.5 0.000 0.000 2.073 2.146 density_rs2pw 119 9.7 0.004 0.004 2.045 2.121 potential_pw2rs 119 12.3 0.006 0.006 2.029 2.047 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.028 2.029 cp_fm_redistribute_end 50 14.0 1.661 1.996 1.669 1.998 cp_fm_diag_elpa_base 50 14.0 0.318 1.926 0.326 1.957 grid_integrate_task_list 119 12.3 1.833 1.922 1.833 1.922 jit_kernel_multiply 10 16.0 0.756 1.918 0.756 1.918 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.899 1.901 pw_transfer 1439 11.6 0.063 0.067 1.846 1.883 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.756 1.795 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.654 1.697 prepare_preconditioner 11 7.9 0.000 0.000 1.645 1.672 make_preconditioner 11 8.9 0.000 0.000 1.645 1.672 make_images_data 4572 15.5 0.045 0.052 1.207 1.648 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.546 1.601 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.058 1.527 wfi_extrapolate 11 7.9 0.001 0.001 1.502 1.503 fft3d_ps 1201 14.6 0.498 0.549 1.464 1.497 acc_transpose_blocks 27432 15.5 0.109 0.114 1.190 1.488 mp_allgather_i34 2286 14.5 0.635 1.403 0.635 1.403 mp_alltoall_d11v 2130 13.8 1.284 1.374 1.284 1.374 fft_wrap_pw1pw2_140 487 13.2 0.075 0.083 1.324 1.360 grid_collocate_task_list 119 9.7 1.239 1.322 1.239 1.322 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.226 1.275 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.266 mp_sum_d 4125 12.0 0.622 1.076 0.622 1.076 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.970 0.976 make_images_sizes 4572 15.5 0.005 0.005 0.657 0.920 mp_alltoall_i44 4572 16.5 0.652 0.915 0.652 0.915 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.881 0.894 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.653 0.862 rs_pw_transfer_PW2RS_50 119 14.3 0.584 0.605 0.796 0.835 mp_alltoall_z22v 1201 16.6 0.730 0.810 0.730 0.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.403000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.636364, yerr=1.149919 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 520.699904E+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 1607811. MP_ISendRecv 22134 57667. MP_Wait 33054 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 0.024 0.040 31.569 31.570 qs_mol_dyn_low 1 2.0 0.003 0.004 31.340 31.348 qs_forces 11 3.9 0.001 0.002 31.282 31.283 qs_energies 11 4.9 0.001 0.003 29.732 29.735 scf_env_do_scf 11 5.9 0.001 0.001 25.097 25.097 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.470 22.471 dbcsr_multiply_generic 2286 12.5 0.093 0.097 16.271 16.358 velocity_verlet 10 3.0 0.002 0.002 14.958 14.960 qs_scf_new_mos 108 7.5 0.001 0.001 14.582 14.595 qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.581 14.594 ot_scf_mini 108 9.5 0.002 0.003 13.864 13.874 multiply_cannon 2286 13.5 0.197 0.205 12.992 13.775 multiply_cannon_loop 2286 14.5 0.638 0.671 12.203 13.011 ot_mini 108 10.5 0.001 0.001 8.671 8.686 qs_ot_get_derivative 108 11.5 0.001 0.001 7.189 7.199 multiply_cannon_multrec 18288 15.5 1.907 2.769 6.715 6.909 rebuild_ks_matrix 119 8.3 0.000 0.000 6.337 6.357 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.337 6.356 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.617 5.636 dbcsr_mm_accdrv_process 38222 16.0 3.973 5.266 4.724 5.539 sum_up_and_integrate 119 10.3 0.031 0.032 3.914 3.924 integrate_v_rspace 119 11.3 0.002 0.002 3.883 3.897 mp_waitall_1 169478 16.3 2.847 3.767 2.847 3.767 init_scf_run 11 5.9 0.000 0.001 3.439 3.439 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.438 3.438 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.678 3.334 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.202 3.211 calculate_rho_elec 119 8.7 0.030 0.031 3.201 3.210 qs_ot_get_p 119 10.4 0.001 0.001 3.055 3.082 init_scf_loop 11 6.9 0.000 0.002 2.609 2.609 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.062 2.379 apply_single 119 13.6 0.000 0.000 2.062 2.379 rs_pw_transfer 974 11.9 0.009 0.010 2.205 2.348 calculate_first_density_matrix 1 7.0 0.000 0.001 2.242 2.244 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.366 2.149 qs_ot_p2m_diag 50 11.0 0.012 0.013 1.993 1.998 make_m2s 4572 13.5 0.044 0.045 1.805 1.965 density_rs2pw 119 9.7 0.004 0.004 1.791 1.932 grid_integrate_task_list 119 12.3 1.804 1.918 1.804 1.918 make_images 4572 14.5 0.191 0.203 1.720 1.877 jit_kernel_multiply 10 15.9 0.699 1.860 0.699 1.860 calculate_dm_sparse 119 9.5 0.000 0.000 1.800 1.811 pw_transfer 1439 11.6 0.063 0.067 1.731 1.744 prepare_preconditioner 11 7.9 0.000 0.000 1.733 1.735 make_preconditioner 11 8.9 0.000 0.000 1.733 1.735 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.725 1.726 potential_pw2rs 119 12.3 0.007 0.008 1.703 1.713 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.672 1.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.586 1.669 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.640 1.657 multiply_cannon_sync_h2d 18288 15.5 1.423 1.602 1.423 1.602 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.575 1.581 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.530 1.537 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.503 1.504 cp_fm_redistribute_end 50 14.0 1.115 1.484 1.116 1.484 cp_fm_diag_elpa_base 50 14.0 0.352 1.429 0.367 1.467 ot_diis_step 108 11.5 0.011 0.011 1.464 1.464 mp_sum_l 7207 12.9 1.096 1.436 1.096 1.436 fft3d_ps 1201 14.6 0.507 0.521 1.324 1.340 fft_wrap_pw1pw2_140 487 13.2 0.086 0.090 1.303 1.320 grid_collocate_task_list 119 9.7 1.203 1.294 1.203 1.294 acc_transpose_blocks 18288 15.5 0.075 0.077 1.244 1.260 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.174 1.179 wfi_extrapolate 11 7.9 0.001 0.001 1.150 1.150 make_images_data 4572 15.5 0.045 0.049 0.807 0.985 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.952 0.954 hybrid_alltoall_any 4725 16.4 0.055 0.115 0.688 0.904 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.869 0.892 mp_alltoall_d11v 2130 13.8 0.676 0.846 0.676 0.846 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.802 0.808 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.790 0.792 mp_alltoall_z22v 1201 16.6 0.665 0.739 0.665 0.739 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.648 0.722 cp_fm_cholesky_invert 11 10.9 0.715 0.719 0.715 0.719 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.523 0.664 mp_waitany 9880 13.7 0.527 0.653 0.527 0.653 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.570000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.727273, yerr=1.285649 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 557.350912E+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_ISendRecv 16422 74133. MP_Wait 24482 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 0.021 0.039 34.866 34.868 qs_mol_dyn_low 1 2.0 0.003 0.003 34.603 34.610 qs_forces 11 3.9 0.002 0.002 34.484 34.485 qs_energies 11 4.9 0.002 0.007 32.787 32.792 scf_env_do_scf 11 5.9 0.001 0.001 27.473 27.475 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.081 24.081 dbcsr_multiply_generic 2286 12.5 0.100 0.102 18.398 18.506 velocity_verlet 10 3.0 0.001 0.002 17.563 17.568 qs_scf_new_mos 108 7.5 0.001 0.001 16.013 16.060 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.013 16.059 multiply_cannon 2286 13.5 0.228 0.264 14.733 15.255 ot_scf_mini 108 9.5 0.003 0.003 15.084 15.130 multiply_cannon_loop 2286 14.5 0.941 0.968 13.797 14.133 ot_mini 108 10.5 0.001 0.001 9.321 9.383 multiply_cannon_multrec 27432 15.5 2.362 3.052 8.881 9.235 dbcsr_mm_accdrv_process 47916 15.9 5.469 7.223 6.425 7.673 qs_ot_get_derivative 108 11.5 0.001 0.001 7.522 7.571 rebuild_ks_matrix 119 8.3 0.000 0.000 6.451 6.503 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.450 6.502 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.731 5.776 init_scf_run 11 5.9 0.000 0.001 3.948 3.948 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.947 3.948 sum_up_and_integrate 119 10.3 0.035 0.039 3.715 3.723 integrate_v_rspace 119 11.3 0.002 0.003 3.680 3.688 init_scf_loop 11 6.9 0.001 0.006 3.373 3.374 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.232 3.262 calculate_rho_elec 119 8.7 0.040 0.046 3.231 3.262 qs_ot_get_p 119 10.4 0.001 0.001 3.154 3.225 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.753 3.222 calculate_first_density_matrix 1 7.0 0.001 0.003 2.595 2.598 mp_waitall_1 145218 16.4 2.007 2.580 2.007 2.580 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.108 2.580 apply_single 119 13.6 0.000 0.000 2.108 2.579 prepare_preconditioner 11 7.9 0.000 0.000 2.530 2.539 make_preconditioner 11 8.9 0.000 0.002 2.530 2.539 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.137 2.464 make_m2s 4572 13.5 0.054 0.056 2.196 2.314 make_images 4572 14.5 0.274 0.336 2.089 2.204 calculate_dm_sparse 119 9.5 0.000 0.000 2.124 2.183 jit_kernel_multiply 10 15.9 0.896 2.109 0.896 2.109 rs_pw_transfer 974 11.9 0.009 0.009 1.931 2.024 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.969 1.970 qs_ot_p2m_diag 50 11.0 0.015 0.023 1.915 1.924 grid_integrate_task_list 119 12.3 1.818 1.921 1.818 1.921 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.891 1.915 density_rs2pw 119 9.7 0.004 0.004 1.726 1.828 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.796 1.808 pw_transfer 1439 11.6 0.063 0.067 1.750 1.778 ot_diis_step 108 11.5 0.012 0.012 1.759 1.759 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.660 1.691 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.593 1.594 mp_sum_l 7207 12.9 1.047 1.581 1.047 1.581 acc_transpose_blocks 27432 15.5 0.110 0.112 1.529 1.561 potential_pw2rs 119 12.3 0.008 0.009 1.495 1.498 fft_wrap_pw1pw2_140 487 13.2 0.084 0.094 1.362 1.394 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.364 1.365 fft3d_ps 1201 14.6 0.535 0.585 1.341 1.363 cp_fm_redistribute_end 50 14.0 0.897 1.341 0.899 1.341 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.314 1.323 cp_fm_diag_elpa_base 50 14.0 0.420 1.281 0.440 1.322 grid_collocate_task_list 119 9.7 1.220 1.321 1.220 1.321 wfi_extrapolate 11 7.9 0.001 0.001 1.302 1.302 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.746 1.268 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.101 1.120 cp_fm_upper_to_full 72 13.5 0.796 1.105 0.796 1.105 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.095 1.096 multiply_cannon_sync_h2d 27432 15.5 0.999 1.038 0.999 1.038 dbcsr_complete_redistribute 329 12.2 0.124 0.152 0.769 1.038 make_images_data 4572 15.5 0.045 0.048 0.869 0.998 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.729 0.934 acc_transpose_blocks_kernels 27432 16.5 0.269 0.275 0.903 0.922 mp_alltoall_d11v 2130 13.8 0.749 0.873 0.749 0.873 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.792 0.869 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.568 0.832 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.810 0.814 cp_fm_cholesky_invert 11 10.9 0.744 0.747 0.744 0.747 mp_alltoall_z22v 1201 16.6 0.688 0.713 0.688 0.713 mp_alltoall_i22 627 13.8 0.420 0.704 0.420 0.704 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.868000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.909091, yerr=3.752685 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 598.110208E+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_ISendRecv 10710 94533. MP_Wait 16690 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 0.016 0.054 27.758 27.759 qs_mol_dyn_low 1 2.0 0.003 0.003 27.542 27.550 qs_forces 11 3.9 0.002 0.002 27.484 27.485 qs_energies 11 4.9 0.002 0.005 25.792 25.795 scf_env_do_scf 11 5.9 0.000 0.001 21.041 21.041 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.479 18.480 velocity_verlet 10 3.0 0.002 0.002 14.337 14.340 dbcsr_multiply_generic 2286 12.5 0.093 0.096 12.111 12.196 qs_scf_new_mos 108 7.5 0.001 0.001 10.851 10.876 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.850 10.875 ot_scf_mini 108 9.5 0.002 0.002 10.162 10.188 multiply_cannon 2286 13.5 0.229 0.236 9.487 9.967 multiply_cannon_loop 2286 14.5 0.331 0.341 8.570 8.753 multiply_cannon_multrec 9144 15.5 1.574 1.822 5.731 5.936 rebuild_ks_matrix 119 8.3 0.000 0.000 5.868 5.891 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.867 5.891 ot_mini 108 10.5 0.001 0.001 5.689 5.721 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.233 5.255 qs_ot_get_derivative 108 11.5 0.001 0.001 4.390 4.415 dbcsr_mm_accdrv_process 12550 15.8 3.139 4.050 4.057 4.164 sum_up_and_integrate 119 10.3 0.037 0.041 3.603 3.617 integrate_v_rspace 119 11.3 0.002 0.003 3.565 3.581 init_scf_run 11 5.9 0.000 0.001 3.307 3.308 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.307 3.307 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.255 3.264 calculate_rho_elec 119 8.7 0.059 0.061 3.254 3.263 qs_ot_get_p 119 10.4 0.001 0.001 2.685 2.724 init_scf_loop 11 6.9 0.000 0.000 2.541 2.542 mp_waitall_1 121218 16.5 1.716 2.191 1.716 2.191 calculate_first_density_matrix 1 7.0 0.000 0.000 2.151 2.152 make_m2s 4572 13.5 0.035 0.036 1.819 1.986 grid_integrate_task_list 119 12.3 1.844 1.964 1.844 1.964 make_images 4572 14.5 0.269 0.301 1.729 1.895 pw_transfer 1439 11.6 0.064 0.066 1.779 1.798 prepare_preconditioner 11 7.9 0.000 0.000 1.773 1.778 make_preconditioner 11 8.9 0.000 0.000 1.773 1.778 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.754 1.757 rs_pw_transfer 974 11.9 0.008 0.008 1.687 1.754 calculate_dm_sparse 119 9.5 0.000 0.000 1.714 1.733 density_rs2pw 119 9.7 0.003 0.004 1.656 1.729 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.688 1.707 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.661 1.692 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.559 1.560 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.554 1.554 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.534 1.549 potential_pw2rs 119 12.3 0.010 0.010 1.388 1.402 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.384 1.393 fft_wrap_pw1pw2_140 487 13.2 0.082 0.089 1.363 1.381 fft3d_ps 1201 14.6 0.539 0.552 1.356 1.375 grid_collocate_task_list 119 9.7 1.272 1.364 1.272 1.364 jit_kernel_multiply 7 15.6 0.880 1.285 0.880 1.285 ot_diis_step 108 11.5 0.012 0.013 1.284 1.284 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.268 1.269 cp_fm_redistribute_end 50 14.0 0.630 1.250 0.631 1.250 cp_fm_diag_elpa_base 50 14.0 0.575 1.182 0.618 1.236 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.211 1.211 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.157 1.181 apply_single 119 13.6 0.000 0.000 1.157 1.180 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.166 1.180 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.123 1.129 wfi_extrapolate 11 7.9 0.001 0.001 1.107 1.107 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.825 1.099 make_images_data 4572 15.5 0.039 0.042 0.849 1.075 mp_alltoall_d11v 2130 13.8 0.840 0.948 0.840 0.948 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.865 0.918 acc_transpose_blocks 9144 15.5 0.038 0.039 0.898 0.906 cp_fm_cholesky_invert 11 10.9 0.878 0.881 0.878 0.881 multiply_cannon_sync_h2d 9144 15.5 0.704 0.779 0.704 0.779 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.757 0.759 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.727 0.738 mp_alltoall_z22v 1201 16.6 0.690 0.735 0.690 0.735 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.669 0.719 mp_allgather_i34 2286 14.5 0.250 0.669 0.250 0.669 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.657 0.662 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.301 0.634 qs_create_task_list 11 7.9 0.000 0.001 0.550 0.575 generate_qs_task_list 11 8.9 0.190 0.212 0.550 0.574 dbcsr_complete_redistribute 329 12.2 0.165 0.172 0.541 0.570 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.759000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=566.727273, yerr=5.411955 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 760.193024E+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_ISendRecv 4998 189067. MP_Wait 8898 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 0.033 39.973 39.973 qs_mol_dyn_low 1 2.0 0.003 0.003 39.781 39.787 qs_forces 11 3.9 0.002 0.003 39.718 39.719 qs_energies 11 4.9 0.001 0.002 37.788 37.791 scf_env_do_scf 11 5.9 0.001 0.001 31.964 31.965 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.251 24.251 velocity_verlet 10 3.0 0.002 0.002 22.489 22.495 dbcsr_multiply_generic 2286 12.5 0.124 0.126 17.287 17.384 qs_scf_new_mos 108 7.5 0.001 0.001 15.519 15.611 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.518 15.611 ot_scf_mini 108 9.5 0.002 0.002 14.450 14.546 multiply_cannon 2286 13.5 0.305 0.314 13.532 14.305 multiply_cannon_loop 2286 14.5 0.343 0.349 12.304 13.118 ot_mini 108 10.5 0.001 0.001 8.643 8.754 multiply_cannon_multrec 9144 15.5 3.426 4.944 8.540 8.630 init_scf_loop 11 6.9 0.000 0.000 7.686 7.687 rebuild_ks_matrix 119 8.3 0.000 0.000 6.754 6.890 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.753 6.890 prepare_preconditioner 11 7.9 0.000 0.000 6.748 6.762 make_preconditioner 11 8.9 0.000 0.000 6.748 6.761 qs_ot_get_derivative 108 11.5 0.001 0.001 6.654 6.750 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.317 6.639 dbcsr_mm_accdrv_process 12550 15.8 4.014 5.523 4.990 6.330 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.101 6.224 cp_fm_upper_to_full 72 14.2 3.166 4.544 3.166 4.544 init_scf_run 11 5.9 0.000 0.001 3.795 3.795 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.795 3.795 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.671 3.723 calculate_rho_elec 119 8.7 0.118 0.121 3.670 3.722 sum_up_and_integrate 119 10.3 0.064 0.066 3.633 3.639 integrate_v_rspace 119 11.3 0.003 0.003 3.568 3.576 mp_waitall_1 97218 16.6 2.448 3.388 2.448 3.388 qs_ot_get_p 119 10.4 0.001 0.001 3.100 3.233 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.424 2.832 dbcsr_complete_redistribute 329 12.2 0.304 0.309 1.973 2.781 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.672 2.477 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.144 2.421 apply_single 119 13.6 0.000 0.000 2.143 2.421 calculate_first_density_matrix 1 7.0 0.000 0.000 2.350 2.404 make_m2s 4572 13.5 0.038 0.039 2.218 2.363 mp_alltoall_i22 627 13.8 1.480 2.332 1.480 2.332 make_images 4572 14.5 0.353 0.385 2.097 2.242 calculate_dm_sparse 119 9.5 0.000 0.000 2.194 2.242 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.426 2.225 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.318 2.163 grid_integrate_task_list 119 12.3 2.000 2.012 2.000 2.012 pw_transfer 1439 11.6 0.066 0.067 2.003 2.007 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.986 1.986 ot_diis_step 108 11.5 0.014 0.014 1.967 1.967 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.907 1.911 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.867 1.869 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.764 1.765 density_rs2pw 119 9.7 0.003 0.004 1.728 1.745 jit_kernel_multiply 10 15.6 0.949 1.728 0.949 1.728 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.672 1.721 mp_sum_l 7207 12.9 0.974 1.695 0.974 1.695 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.641 1.684 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.602 1.608 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.598 1.599 fft3d_ps 1201 14.6 0.566 0.579 1.541 1.544 grid_collocate_task_list 119 9.7 1.441 1.453 1.441 1.453 cp_fm_cholesky_invert 11 10.9 1.402 1.405 1.402 1.405 rs_pw_transfer 974 11.9 0.009 0.009 1.348 1.375 wfi_extrapolate 11 7.9 0.001 0.001 1.337 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.271 1.321 hybrid_alltoall_any 4725 16.4 0.087 0.148 1.094 1.309 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.305 1.305 cp_fm_diag_elpa_base 50 14.0 1.160 1.214 1.303 1.303 mp_alltoall_d11v 2130 13.8 1.185 1.243 1.185 1.243 make_images_data 4572 15.5 0.043 0.046 1.025 1.218 potential_pw2rs 119 12.3 0.014 0.014 1.188 1.191 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.131 1.148 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.096 1.112 multiply_cannon_sync_h2d 9144 15.5 1.041 1.046 1.041 1.046 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.983 1.026 qs_create_task_list 11 7.9 0.001 0.001 0.938 0.950 generate_qs_task_list 11 8.9 0.372 0.392 0.937 0.949 acc_transpose_blocks 9144 15.5 0.038 0.038 0.907 0.912 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.863 0.876 mp_alltoall_z22v 1201 16.6 0.839 0.857 0.839 0.857 copy_dbcsr_to_fm 153 11.3 0.002 0.003 0.762 0.825 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=39.973000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=711.090909, yerr=13.027625 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 501.227520E+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 1098797. MP_ISendRecv 41800 9096. MP_Wait 58168 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 0.025 0.038 82.359 82.360 qs_mol_dyn_low 1 2.0 0.003 0.003 82.056 82.067 qs_forces 11 3.9 0.002 0.002 81.987 81.988 qs_energies 11 4.9 0.002 0.007 79.129 79.143 scf_env_do_scf 11 5.9 0.001 0.001 70.440 70.442 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.909 64.910 dbcsr_multiply_generic 2055 12.4 0.106 0.112 52.258 52.590 qs_scf_new_mos 99 7.5 0.000 0.001 48.225 48.332 qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.225 48.331 ot_scf_mini 99 9.5 0.002 0.003 45.787 45.873 multiply_cannon 2055 13.4 0.179 0.183 42.599 43.537 multiply_cannon_loop 2055 14.4 1.564 1.601 41.659 42.564 velocity_verlet 10 3.0 0.001 0.002 41.974 41.975 ot_mini 99 10.5 0.001 0.001 27.958 28.056 qs_ot_get_derivative 99 11.5 0.001 0.001 21.088 21.175 multiply_cannon_multrec 49320 15.4 12.058 12.804 17.130 17.818 rebuild_ks_matrix 110 8.3 0.000 0.000 14.315 14.426 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.314 14.426 mp_waitall_1 241148 16.1 11.820 12.806 11.820 12.806 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.565 12.663 multiply_cannon_sync_h2d 49320 15.4 9.900 10.428 9.900 10.428 qs_ot_get_p 110 10.4 0.001 0.001 9.269 9.398 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 7.075 7.990 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.311 7.810 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.127 7.693 apply_single 110 13.6 0.000 0.000 7.127 7.693 sum_up_and_integrate 110 10.3 0.036 0.042 6.930 6.949 integrate_v_rspace 110 11.3 0.002 0.003 6.894 6.920 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.716 6.779 init_scf_run 11 5.9 0.000 0.001 6.664 6.664 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.664 6.664 ot_diis_step 99 11.5 0.006 0.006 6.525 6.526 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.085 6.219 calculate_rho_elec 110 8.6 0.020 0.024 6.085 6.219 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.038 6.072 mp_sum_l 6514 12.8 5.302 6.028 5.302 6.028 init_scf_loop 11 6.9 0.004 0.018 5.502 5.505 dbcsr_mm_accdrv_process 87628 16.1 2.098 2.202 4.952 5.231 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.054 5.055 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.584 4.585 cp_fm_redistribute_end 48 14.0 3.990 4.561 3.994 4.562 cp_fm_diag_elpa_base 48 14.0 0.562 4.500 0.565 4.525 make_m2s 4110 13.4 0.061 0.066 3.902 3.996 wfi_extrapolate 11 7.9 0.001 0.001 3.965 3.965 make_images 4110 14.4 0.178 0.191 3.806 3.906 calculate_dm_sparse 110 9.5 0.000 0.001 3.792 3.897 rs_pw_transfer 902 11.9 0.011 0.013 3.631 3.815 multiply_cannon_metrocomm1 49320 15.4 0.057 0.061 2.729 3.642 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.530 3.534 density_rs2pw 110 9.6 0.004 0.004 3.190 3.395 grid_integrate_task_list 110 12.3 3.249 3.379 3.249 3.379 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.318 3.369 prepare_preconditioner 11 7.9 0.000 0.000 3.329 3.348 make_preconditioner 11 8.9 0.001 0.003 3.329 3.348 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.197 3.235 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.120 3.165 pw_transfer 1331 11.6 0.054 0.064 2.818 2.886 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.731 2.802 calculate_first_density_matrix 1 7.0 0.001 0.002 2.611 2.618 jit_kernel_multiply 13 15.9 2.566 2.597 2.566 2.597 potential_pw2rs 110 12.3 0.006 0.007 2.540 2.565 mp_alltoall_d11v 2046 13.8 2.055 2.505 2.055 2.505 fft_wrap_pw1pw2_140 451 13.1 0.169 0.188 2.296 2.365 fft3d_ps 1111 14.6 0.750 0.837 2.268 2.332 acc_transpose_blocks 49320 15.4 0.222 0.233 2.186 2.269 grid_collocate_task_list 110 9.6 2.088 2.192 2.088 2.192 mp_sum_d 3879 11.9 1.568 2.113 1.568 2.113 mp_waitany 14300 13.8 1.810 1.994 1.810 1.994 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.900 1.920 make_images_data 4110 15.4 0.042 0.045 1.778 1.914 cp_fm_cholesky_invert 11 10.9 1.817 1.821 1.817 1.821 hybrid_alltoall_any 4261 16.3 0.082 0.474 1.552 1.808 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.633 1.654 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.360000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.909091, yerr=2.020556 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 588.746752E+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 3377561. MP_ISendRecv 20680 26400. MP_Wait 32692 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 0.024 0.044 67.746 67.748 qs_mol_dyn_low 1 2.0 0.003 0.003 67.450 67.461 qs_forces 11 3.9 0.002 0.002 67.383 67.384 qs_energies 11 4.9 0.005 0.023 64.099 64.103 scf_env_do_scf 11 5.9 0.001 0.001 55.576 55.580 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 47.989 47.990 dbcsr_multiply_generic 2055 12.4 0.112 0.118 37.404 37.567 velocity_verlet 10 3.0 0.002 0.002 35.685 35.686 qs_scf_new_mos 99 7.5 0.001 0.001 32.303 32.452 qs_scf_loop_do_ot 99 8.5 0.001 0.002 32.302 32.452 multiply_cannon 2055 13.4 0.224 0.246 30.877 32.037 ot_scf_mini 99 9.5 0.003 0.004 30.649 30.779 multiply_cannon_loop 2055 14.4 0.930 0.961 29.607 30.479 ot_mini 99 10.5 0.001 0.001 18.123 18.262 multiply_cannon_multrec 24660 15.4 7.631 9.789 13.828 15.739 rebuild_ks_matrix 110 8.3 0.000 0.001 13.504 13.585 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.504 13.585 qs_ot_get_derivative 99 11.5 0.001 0.001 12.347 12.484 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.907 11.980 mp_waitall_1 186928 16.3 7.705 10.235 7.705 10.235 multiply_cannon_sync_h2d 24660 15.4 6.963 8.113 6.963 8.113 multiply_cannon_metrocomm3 24660 15.4 0.069 0.070 5.121 7.648 init_scf_loop 11 6.9 0.001 0.005 7.551 7.552 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.488 7.234 apply_single 110 13.6 0.000 0.001 6.488 7.233 sum_up_and_integrate 110 10.3 0.052 0.059 6.468 6.482 integrate_v_rspace 110 11.3 0.002 0.002 6.416 6.428 dbcsr_mm_accdrv_process 52282 16.1 4.651 5.457 6.036 6.334 qs_ot_get_p 110 10.4 0.001 0.001 5.947 6.115 init_scf_run 11 5.9 0.000 0.001 6.086 6.087 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.086 6.086 ot_diis_step 99 11.5 0.010 0.010 5.727 5.728 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.705 5.717 calculate_rho_elec 110 8.6 0.039 0.047 5.704 5.716 prepare_preconditioner 11 7.9 0.000 0.000 5.552 5.571 make_preconditioner 11 8.9 0.000 0.002 5.552 5.571 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.659 5.369 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.140 5.303 make_m2s 4110 13.4 0.057 0.061 4.156 4.628 make_images 4110 14.4 0.400 0.444 4.047 4.516 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.091 4.111 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.666 3.667 wfi_extrapolate 11 7.9 0.001 0.001 3.484 3.484 pw_transfer 1331 11.6 0.066 0.071 3.275 3.408 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.168 3.301 grid_integrate_task_list 110 12.3 3.157 3.295 3.157 3.295 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.255 3.256 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.167 3.239 density_rs2pw 110 9.6 0.004 0.004 2.994 3.157 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.133 3.135 cp_fm_redistribute_end 48 14.0 2.334 3.109 2.336 3.110 cp_fm_diag_elpa_base 48 14.0 0.740 3.000 0.771 3.086 rs_pw_transfer 902 11.9 0.012 0.013 2.857 3.033 calculate_dm_sparse 110 9.5 0.001 0.001 2.954 2.989 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.890 2.915 fft_wrap_pw1pw2_140 451 13.1 0.200 0.220 2.664 2.798 make_images_data 4110 15.4 0.046 0.050 2.314 2.789 hybrid_alltoall_any 4261 16.3 0.103 0.437 2.010 2.736 fft3d_ps 1111 14.6 1.073 1.268 2.526 2.650 cp_fm_cholesky_invert 11 10.9 2.611 2.618 2.611 2.618 calculate_first_density_matrix 1 7.0 0.000 0.002 2.517 2.520 potential_pw2rs 110 12.3 0.008 0.008 2.330 2.339 mp_sum_l 6514 12.8 1.752 2.313 1.752 2.313 grid_collocate_task_list 110 9.6 2.120 2.267 2.120 2.267 jit_kernel_multiply 11 16.3 1.032 2.112 1.032 2.112 mp_alltoall_d11v 2046 13.8 1.729 2.074 1.729 2.074 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.933 1.958 multiply_cannon_metrocomm4 22605 15.4 0.074 0.077 0.798 1.894 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.855 1.857 mp_irecv_dv 57340 16.2 0.671 1.772 0.671 1.772 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.761 1.768 mp_allgather_i34 2055 14.4 0.596 1.574 0.596 1.574 acc_transpose_blocks 24660 15.4 0.110 0.113 1.526 1.554 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.533 1.543 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.366 1.476 dbcsr_complete_redistribute 325 12.2 0.242 0.298 1.125 1.392 cp_fm_cholesky_decompose 22 10.9 1.369 1.375 1.369 1.375 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.748000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.636364, yerr=7.227130 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 660.209664E+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_ISendRecv 13640 27424. MP_Wait 32318 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 0.013 0.031 61.912 61.912 qs_mol_dyn_low 1 2.0 0.003 0.003 61.638 61.651 qs_forces 11 3.9 0.002 0.002 61.572 61.573 qs_energies 11 4.9 0.001 0.002 58.404 58.408 scf_env_do_scf 11 5.9 0.000 0.001 49.695 49.696 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.606 40.606 velocity_verlet 10 3.0 0.001 0.002 33.339 33.341 dbcsr_multiply_generic 2055 12.4 0.108 0.109 29.708 29.959 qs_scf_new_mos 99 7.5 0.001 0.001 26.012 26.103 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.011 26.102 ot_scf_mini 99 9.5 0.002 0.003 24.761 24.867 multiply_cannon 2055 13.4 0.213 0.224 23.096 24.313 multiply_cannon_loop 2055 14.4 0.619 0.634 21.773 22.923 ot_mini 99 10.5 0.001 0.001 13.915 14.030 rebuild_ks_matrix 110 8.3 0.000 0.000 12.223 12.356 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.222 12.356 multiply_cannon_multrec 16440 15.4 4.012 5.141 10.535 11.630 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.799 10.922 mp_waitall_1 146766 16.3 7.334 9.848 7.334 9.848 qs_ot_get_derivative 99 11.5 0.001 0.001 9.390 9.495 init_scf_loop 11 6.9 0.000 0.000 9.047 9.048 prepare_preconditioner 11 7.9 0.000 0.000 7.293 7.310 make_preconditioner 11 8.9 0.000 0.000 7.293 7.310 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.621 6.984 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.304 6.944 dbcsr_mm_accdrv_process 34862 16.1 5.366 6.073 6.379 6.578 sum_up_and_integrate 110 10.3 0.060 0.061 6.481 6.495 integrate_v_rspace 110 11.3 0.002 0.002 6.420 6.435 init_scf_run 11 5.9 0.000 0.001 6.326 6.327 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.326 6.326 qs_ot_get_p 110 10.4 0.001 0.001 5.927 6.057 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.558 5.571 calculate_rho_elec 110 8.6 0.058 0.058 5.558 5.571 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.034 5.473 apply_single 110 13.6 0.000 0.000 5.034 5.473 make_m2s 4110 13.4 0.050 0.052 4.344 4.768 make_images 4110 14.4 0.394 0.510 4.229 4.651 ot_diis_step 99 11.5 0.011 0.011 4.487 4.487 multiply_cannon_sync_h2d 16440 15.4 3.711 4.346 3.711 4.346 qs_ot_p2m_diag 48 11.0 0.041 0.044 4.136 4.141 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.175 3.815 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.760 3.761 grid_integrate_task_list 110 12.3 3.189 3.372 3.189 3.372 calculate_dm_sparse 110 9.5 0.001 0.001 3.316 3.344 calculate_first_density_matrix 1 7.0 0.000 0.000 3.189 3.192 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.167 3.169 cp_fm_redistribute_end 48 14.0 1.962 3.129 1.964 3.129 pw_transfer 1331 11.6 0.064 0.072 3.121 3.129 cp_fm_diag_elpa_base 48 14.0 1.100 2.992 1.161 3.098 density_rs2pw 110 9.6 0.004 0.004 2.839 3.066 rs_pw_transfer 902 11.9 0.010 0.011 2.809 3.048 wfi_extrapolate 11 7.9 0.001 0.001 3.046 3.046 cp_fm_cholesky_invert 11 10.9 3.023 3.029 3.023 3.029 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.015 3.025 make_images_data 4110 15.4 0.043 0.047 2.461 2.985 hybrid_alltoall_any 4261 16.3 0.105 0.375 2.189 2.837 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.822 2.823 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.471 2.525 fft_wrap_pw1pw2_140 451 13.1 0.210 0.212 2.511 2.521 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.461 2.503 multiply_cannon_metrocomm4 14385 15.4 0.044 0.047 0.854 2.389 fft3d_ps 1111 14.6 1.064 1.077 2.330 2.341 potential_pw2rs 110 12.3 0.010 0.011 2.325 2.332 grid_collocate_task_list 110 9.6 2.175 2.316 2.175 2.316 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.259 2.271 mp_irecv_dv 48980 15.7 0.784 2.264 0.784 2.264 mp_sum_l 6514 12.8 1.652 2.206 1.652 2.206 mp_alltoall_d11v 2046 13.8 1.818 2.063 1.818 2.063 dbcsr_complete_redistribute 325 12.2 0.326 0.352 1.544 2.021 jit_kernel_multiply 6 16.5 0.621 1.938 0.621 1.938 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.929 1.931 cp_fm_upper_to_full 70 13.6 1.412 1.870 1.412 1.870 cp_fm_cholesky_decompose 22 10.9 1.732 1.757 1.732 1.757 mp_allgather_i34 2055 14.4 0.645 1.730 0.645 1.730 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.628 1.641 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.003 1.465 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.354 1.441 mp_waitany 17072 13.8 1.169 1.371 1.169 1.371 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.328 1.335 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.912000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.272727, yerr=8.624394 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 730.259456E+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_ISendRecv 10120 43184. MP_Wait 25102 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 0.028 0.050 66.583 66.585 qs_mol_dyn_low 1 2.0 0.003 0.003 66.267 66.276 qs_forces 11 3.9 0.002 0.003 66.195 66.196 qs_energies 11 4.9 0.003 0.007 62.809 62.814 scf_env_do_scf 11 5.9 0.001 0.001 54.204 54.207 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.042 42.043 velocity_verlet 10 3.0 0.002 0.002 37.652 37.654 dbcsr_multiply_generic 2055 12.4 0.148 0.150 30.150 30.339 qs_scf_new_mos 99 7.5 0.001 0.001 27.259 27.365 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.258 27.365 ot_scf_mini 99 9.5 0.003 0.004 25.600 25.689 multiply_cannon 2055 13.4 0.243 0.268 22.820 23.890 multiply_cannon_loop 2055 14.4 0.889 0.912 21.205 21.819 ot_mini 99 10.5 0.001 0.001 14.519 14.624 multiply_cannon_multrec 24660 15.4 4.214 6.861 12.722 13.912 rebuild_ks_matrix 110 8.3 0.000 0.000 12.138 12.237 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.137 12.237 init_scf_loop 11 6.9 0.001 0.004 12.116 12.117 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.756 10.841 qs_ot_get_derivative 99 11.5 0.001 0.001 10.324 10.415 prepare_preconditioner 11 7.9 0.000 0.000 10.361 10.375 make_preconditioner 11 8.9 0.000 0.002 10.361 10.375 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.593 10.041 dbcsr_mm_accdrv_process 52304 16.0 6.861 8.047 8.360 9.250 mp_waitall_1 126806 16.4 4.702 6.741 4.702 6.741 sum_up_and_integrate 110 10.3 0.068 0.071 6.511 6.525 integrate_v_rspace 110 11.3 0.002 0.003 6.443 6.458 qs_ot_get_p 110 10.4 0.001 0.001 5.987 6.115 make_m2s 4110 13.4 0.060 0.061 5.531 5.908 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.821 5.830 calculate_rho_elec 110 8.6 0.077 0.081 5.821 5.830 init_scf_run 11 5.9 0.000 0.001 5.771 5.771 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.771 5.771 make_images 4110 14.4 0.578 0.697 5.390 5.762 cp_fm_upper_to_full 70 13.8 3.257 4.634 3.257 4.634 ot_diis_step 99 11.5 0.011 0.011 4.149 4.149 qs_ot_p2m_diag 48 11.0 0.055 0.064 4.132 4.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.060 4.141 apply_single 110 13.6 0.000 0.000 4.060 4.141 dbcsr_complete_redistribute 325 12.2 0.419 0.480 2.782 3.927 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.636 3.636 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.450 3.512 pw_transfer 1331 11.6 0.065 0.072 3.443 3.469 grid_integrate_task_list 110 12.3 3.296 3.415 3.296 3.415 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.338 3.366 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.188 3.314 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.522 3.304 multiply_cannon_sync_h2d 24660 15.4 3.197 3.303 3.197 3.303 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.172 3.227 make_images_data 4110 15.4 0.046 0.050 2.747 3.131 hybrid_alltoall_any 4261 16.3 0.119 0.457 2.383 3.123 density_rs2pw 110 9.6 0.004 0.004 2.941 3.101 calculate_dm_sparse 110 9.5 0.001 0.001 3.038 3.064 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.047 3.050 wfi_extrapolate 11 7.9 0.001 0.001 3.020 3.020 cp_fm_redistribute_end 48 14.0 1.513 3.008 1.514 3.010 cp_fm_cholesky_invert 11 10.9 2.984 2.993 2.984 2.993 cp_fm_diag_elpa_base 48 14.0 1.412 2.876 1.491 2.985 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.939 2.941 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.758 2.870 fft_wrap_pw1pw2_140 451 13.1 0.201 0.211 2.760 2.792 mp_alltoall_i22 605 13.7 1.644 2.787 1.644 2.787 rs_pw_transfer 902 11.9 0.010 0.011 2.589 2.766 calculate_first_density_matrix 1 7.0 0.001 0.004 2.658 2.661 fft3d_ps 1111 14.6 1.066 1.096 2.642 2.658 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.552 2.580 grid_collocate_task_list 110 9.6 2.223 2.361 2.223 2.361 qs_energies_init_hamiltonians 11 5.9 0.044 0.052 2.312 2.314 jit_kernel_multiply 12 15.8 1.167 2.290 1.167 2.290 potential_pw2rs 110 12.3 0.012 0.013 2.258 2.270 mp_alltoall_d11v 2046 13.8 1.938 2.107 1.938 2.107 cp_fm_cholesky_decompose 22 10.9 1.851 1.896 1.851 1.896 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.777 1.808 mp_sum_l 6514 12.8 1.094 1.703 1.094 1.703 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.597 1.700 mp_allgather_i34 2055 14.4 0.698 1.666 0.698 1.666 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.635 1.650 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.630 1.643 acc_transpose_blocks 24660 15.4 0.103 0.104 1.568 1.600 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.828 1.506 mp_irecv_dv 62702 16.1 0.729 1.426 0.729 1.426 mp_alltoall_z22v 1111 16.6 1.360 1.426 1.360 1.426 mp_waitany 13376 13.8 1.080 1.350 1.080 1.350 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.585000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.272727, yerr=8.914655 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 819.236864E+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_ISendRecv 6600 54848. MP_Wait 17226 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 0.014 0.030 55.319 55.319 qs_mol_dyn_low 1 2.0 0.003 0.003 55.019 55.029 qs_forces 11 3.9 0.002 0.002 54.949 54.950 qs_energies 11 4.9 0.001 0.001 51.355 51.360 scf_env_do_scf 11 5.9 0.000 0.001 42.765 42.765 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 34.875 34.875 velocity_verlet 10 3.0 0.002 0.002 30.799 30.802 dbcsr_multiply_generic 2055 12.4 0.105 0.106 23.434 23.580 qs_scf_new_mos 99 7.5 0.001 0.001 20.857 20.908 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.857 20.908 ot_scf_mini 99 9.5 0.002 0.002 19.604 19.641 multiply_cannon 2055 13.4 0.247 0.259 17.829 19.168 multiply_cannon_loop 2055 14.4 0.322 0.333 16.450 16.713 rebuild_ks_matrix 110 8.3 0.000 0.000 11.434 11.473 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.434 11.473 ot_mini 99 10.5 0.001 0.001 10.677 10.709 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.188 10.223 multiply_cannon_multrec 8220 15.4 3.264 4.563 7.797 8.756 init_scf_loop 11 6.9 0.000 0.000 7.834 7.836 mp_waitall_1 106626 16.5 6.201 7.756 6.201 7.756 qs_ot_get_derivative 99 11.5 0.001 0.001 6.851 6.885 sum_up_and_integrate 110 10.3 0.079 0.081 6.201 6.212 prepare_preconditioner 11 7.9 0.000 0.000 6.205 6.209 make_preconditioner 11 8.9 0.000 0.000 6.205 6.209 integrate_v_rspace 110 11.3 0.003 0.003 6.121 6.132 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.787 5.861 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.545 5.556 calculate_rho_elec 110 8.6 0.115 0.115 5.544 5.556 init_scf_run 11 5.9 0.000 0.001 5.500 5.500 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.500 5.500 dbcsr_mm_accdrv_process 17442 15.9 2.884 4.001 4.403 5.386 qs_ot_get_p 110 10.4 0.001 0.001 4.997 5.039 make_m2s 4110 13.4 0.039 0.041 4.287 4.554 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 3.033 4.441 make_images 4110 14.4 0.639 0.690 4.156 4.423 ot_diis_step 99 11.5 0.012 0.012 3.803 3.803 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.733 3.793 apply_single 110 13.6 0.000 0.000 3.733 3.793 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.626 3.630 grid_integrate_task_list 110 12.3 3.374 3.543 3.374 3.543 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.312 3.313 pw_transfer 1331 11.6 0.065 0.070 3.218 3.228 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.111 3.126 multiply_cannon_sync_h2d 8220 15.4 2.920 3.064 2.920 3.064 cp_fm_cholesky_invert 11 10.9 3.045 3.049 3.045 3.049 make_images_data 4110 15.4 0.038 0.043 2.386 2.806 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.793 2.794 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.773 2.774 cp_fm_redistribute_end 48 14.0 0.703 2.745 0.707 2.746 hybrid_alltoall_any 4261 16.3 0.199 0.860 2.310 2.726 calculate_first_density_matrix 1 7.0 0.000 0.000 2.724 2.724 cp_fm_diag_elpa_base 48 14.0 1.858 2.562 2.032 2.712 density_rs2pw 110 9.6 0.004 0.004 2.599 2.712 wfi_extrapolate 11 7.9 0.001 0.001 2.688 2.688 fft_wrap_pw1pw2_140 451 13.1 0.212 0.217 2.658 2.675 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.642 2.642 calculate_dm_sparse 110 9.5 0.001 0.001 2.574 2.612 grid_collocate_task_list 110 9.6 2.327 2.525 2.327 2.525 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.420 2.438 fft3d_ps 1111 14.6 1.114 1.139 2.369 2.386 rs_pw_transfer 902 11.9 0.010 0.011 2.180 2.313 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.079 2.106 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.770 1.985 potential_pw2rs 110 12.3 0.015 0.015 1.961 1.964 mp_alltoall_d11v 2046 13.8 1.646 1.884 1.646 1.884 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.805 1.827 cp_fm_cholesky_decompose 22 10.9 1.704 1.720 1.704 1.720 jit_kernel_multiply 8 15.9 1.208 1.694 1.208 1.694 mp_allgather_i34 2055 14.4 0.546 1.632 0.546 1.632 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.487 1.608 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.578 1.582 dbcsr_complete_redistribute 325 12.2 0.575 0.594 1.469 1.557 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.524 1.533 qs_create_task_list 11 7.9 0.001 0.001 1.219 1.319 generate_qs_task_list 11 8.9 0.378 0.446 1.218 1.318 multiply_cannon_metrocomm1 8220 15.4 0.021 0.021 0.827 1.251 mp_waitany 9240 13.8 1.068 1.211 1.068 1.211 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.164 1.192 multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.478 1.116 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.319000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=772.181818, yerr=11.328309 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 1.342325E+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_ISendRecv 4620 360267. MP_Wait 7524 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 0.080 0.093 84.723 84.723 qs_mol_dyn_low 1 2.0 0.003 0.003 84.353 84.360 qs_forces 11 3.9 0.002 0.002 84.286 84.287 qs_energies 11 4.9 0.001 0.001 80.265 80.266 scf_env_do_scf 11 5.9 0.001 0.001 70.449 70.449 velocity_verlet 10 3.0 0.002 0.002 54.481 54.487 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.166 42.168 dbcsr_multiply_generic 2055 12.4 0.119 0.121 28.199 28.280 init_scf_loop 11 6.9 0.000 0.000 28.210 28.213 prepare_preconditioner 11 7.9 0.000 0.000 26.289 26.295 make_preconditioner 11 8.9 0.000 0.000 26.289 26.295 qs_scf_new_mos 99 7.5 0.001 0.001 25.823 25.875 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.823 25.874 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.488 25.773 ot_scf_mini 99 9.5 0.002 0.002 24.083 24.124 multiply_cannon 2055 13.4 0.345 0.363 21.250 22.014 multiply_cannon_loop 2055 14.4 0.340 0.343 19.497 19.847 cp_fm_upper_to_full 70 14.2 12.673 18.204 12.673 18.204 ot_mini 99 10.5 0.001 0.001 13.375 13.410 rebuild_ks_matrix 110 8.3 0.000 0.001 13.079 13.106 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.079 13.105 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.892 11.916 dbcsr_complete_redistribute 325 12.2 1.024 1.038 7.384 10.525 multiply_cannon_multrec 8220 15.4 4.352 4.547 9.555 9.627 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.349 9.496 qs_ot_get_derivative 99 11.5 0.001 0.001 8.887 8.927 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.786 8.909 mp_alltoall_i22 605 13.7 5.416 8.556 5.416 8.556 mp_waitall_1 87304 16.6 7.561 8.330 7.561 8.330 sum_up_and_integrate 110 10.3 0.150 0.152 6.603 6.620 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.465 6.502 calculate_rho_elec 110 8.6 0.227 0.227 6.464 6.502 integrate_v_rspace 110 11.3 0.003 0.004 6.453 6.469 make_m2s 4110 13.4 0.043 0.044 5.231 5.710 init_scf_run 11 5.9 0.000 0.001 5.612 5.612 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.611 5.611 qs_ot_get_p 110 10.4 0.001 0.001 5.564 5.607 make_images 4110 14.4 0.880 0.927 5.044 5.522 dbcsr_mm_accdrv_process 11614 15.7 3.340 3.636 5.060 5.293 cp_fm_cholesky_invert 11 10.9 5.258 5.262 5.258 5.262 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.603 5.077 apply_single 110 13.6 0.000 0.000 4.603 5.077 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.589 4.888 ot_diis_step 99 11.5 0.015 0.015 4.467 4.469 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.047 4.054 multiply_cannon_sync_h2d 8220 15.4 3.952 3.958 3.952 3.958 pw_transfer 1331 11.6 0.073 0.074 3.776 3.779 grid_integrate_task_list 110 12.3 3.655 3.712 3.655 3.712 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.659 3.663 hybrid_alltoall_any 4261 16.3 0.255 0.553 2.884 3.625 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.613 3.614 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.597 3.598 make_images_data 4110 15.4 0.041 0.045 2.851 3.464 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.862 3.311 wfi_extrapolate 11 7.9 0.001 0.001 3.208 3.208 calculate_dm_sparse 110 9.5 0.001 0.001 3.136 3.159 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.150 3.155 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.004 3.005 cp_fm_diag_elpa_base 48 14.0 2.471 2.667 3.003 3.003 density_rs2pw 110 9.6 0.004 0.004 2.959 2.979 fft3d_ps 1111 14.6 1.266 1.274 2.870 2.875 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.836 2.841 grid_collocate_task_list 110 9.6 2.625 2.658 2.625 2.658 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.348 2.372 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.335 2.345 calculate_first_density_matrix 1 7.0 0.000 0.000 2.299 2.299 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.160 2.214 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.073 2.179 mp_alltoall_d11v 2046 13.8 2.071 2.115 2.071 2.115 rs_pw_transfer 902 11.9 0.010 0.011 2.080 2.115 potential_pw2rs 110 12.3 0.021 0.021 2.042 2.045 cp_fm_cholesky_decompose 22 10.9 2.020 2.039 2.020 2.039 qs_create_task_list 11 7.9 0.001 0.001 1.898 1.941 generate_qs_task_list 11 8.9 0.740 0.793 1.897 1.941 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.787 1.808 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.790 1.792 jit_kernel_multiply 10 15.2 1.518 1.761 1.518 1.761 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.689 1.705 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=84.723000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1207.454545, yerr=58.697009 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 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 11613083000832 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 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 1.103326E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 12044928 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.1 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 628.531200E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10431456 MPI messages size (bytes): total size 4.526012E+12 min size 0.000000E+00 max size 4.537280E+06 average size 433.881094E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3605352 96403587072 32768 < size <= 131072 1305088 74666999808 131072 < size <= 4194304 5190114 3200148065288 4194304 < size <= 16777216 263934 1154745839544 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4113 56379. MP_Allreduce 11323 782. MP_Sync 170 MP_Alltoall 2242 2210307. MP_ISendRecv 49020 18752. MP_Wait 67312 MP_comm_split 83 MP_ISend 16140 108019. MP_IRecv 16140 108019. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.033 206.915 206.916 qs_mol_dyn_low 1 2.0 0.003 0.003 206.510 206.523 qs_forces 11 3.9 0.004 0.006 205.491 205.494 qs_energies 11 4.9 0.004 0.010 200.004 200.019 scf_env_do_scf 11 5.9 0.001 0.001 183.423 183.427 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 162.537 162.539 dbcsr_multiply_generic 2527 12.6 0.177 0.182 125.780 126.848 velocity_verlet 10 3.0 0.001 0.002 125.606 125.617 qs_scf_new_mos 118 7.6 0.001 0.001 123.380 123.772 qs_scf_loop_do_ot 118 8.6 0.001 0.001 123.379 123.771 ot_scf_mini 118 9.6 0.003 0.003 116.757 117.080 multiply_cannon 2527 13.6 0.236 0.246 101.738 103.593 multiply_cannon_loop 2527 14.6 2.150 2.234 99.525 101.303 ot_mini 118 10.6 0.001 0.001 66.861 67.237 multiply_cannon_multrec 60648 15.6 33.326 35.342 41.800 43.983 qs_ot_get_derivative 118 11.6 0.001 0.001 41.738 42.089 rebuild_ks_matrix 129 8.3 0.001 0.001 33.569 33.932 qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 33.568 33.931 mp_waitall_1 293764 16.2 29.328 31.851 29.328 31.851 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.232 30.548 multiply_cannon_sync_h2d 60648 15.6 27.381 29.383 27.381 29.383 qs_ot_get_p 129 10.4 0.001 0.001 27.829 28.180 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.490 25.802 apply_single 129 13.6 0.001 0.001 24.490 25.802 ot_diis_step 118 11.6 0.008 0.008 24.732 24.733 qs_ot_p2m_diag 83 11.4 0.077 0.091 20.955 21.092 init_scf_loop 11 6.9 0.000 0.000 20.809 20.810 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.406 19.679 multiply_cannon_metrocomm3 60648 15.6 0.117 0.123 15.856 18.322 cp_dbcsr_syevd 83 12.4 0.004 0.005 18.274 18.275 prepare_preconditioner 11 7.9 0.000 0.000 16.161 16.197 make_preconditioner 11 8.9 0.000 0.000 16.161 16.197 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.394 15.580 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.389 15.395 cp_fm_redistribute_end 83 14.4 12.127 15.317 12.140 15.322 cp_fm_diag_elpa_base 83 14.4 3.135 15.093 3.168 15.216 make_m2s 5054 13.6 0.105 0.112 14.068 14.450 make_images 5054 14.6 0.404 0.422 13.885 14.278 sum_up_and_integrate 129 10.3 0.090 0.109 14.147 14.165 integrate_v_rspace 129 11.3 0.003 0.004 14.057 14.079 qs_rho_update_rho_low 129 7.7 0.001 0.001 12.826 12.926 calculate_rho_elec 129 8.7 0.045 0.064 12.825 12.925 init_scf_run 11 5.9 0.000 0.001 12.442 12.442 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.441 12.442 mp_sum_l 7930 13.1 8.699 9.938 8.699 9.938 cp_fm_cholesky_invert 11 10.9 9.279 9.287 9.279 9.287 wfi_extrapolate 11 7.9 0.001 0.001 9.048 9.048 calculate_dm_sparse 129 9.5 0.001 0.001 8.547 8.656 dbcsr_mm_accdrv_process 125468 16.2 3.349 3.519 8.034 8.594 multiply_cannon_metrocomm1 60648 15.6 0.085 0.089 6.343 8.517 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.259 8.405 qs_ot_get_orbitals 118 10.6 0.001 0.001 7.888 8.036 make_images_data 5054 15.6 0.066 0.072 6.902 7.851 grid_integrate_task_list 129 12.3 7.131 7.490 7.131 7.490 hybrid_alltoall_any 5240 16.5 0.295 2.277 6.009 7.355 pw_transfer 1559 11.6 0.075 0.107 6.951 7.243 density_rs2pw 129 9.7 0.006 0.007 6.572 7.073 fft_wrap_pw1pw2 1301 12.7 0.010 0.013 6.746 7.019 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.003 6.680 6.688 rs_pw_transfer 1054 12.0 0.016 0.018 5.779 6.317 fft_wrap_pw1pw2_140 527 13.2 0.450 0.511 5.756 5.924 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.827 5.922 fft3d_ps 1301 14.7 2.112 2.614 5.529 5.756 mp_alltoall_d11v 2423 14.1 4.319 5.411 4.319 5.411 grid_collocate_task_list 129 9.7 4.763 5.078 4.763 5.078 cp_fm_cholesky_decompose 22 10.9 4.681 4.694 4.681 4.694 potential_pw2rs 129 12.3 0.009 0.011 4.551 4.583 mp_sum_d 4492 12.2 3.650 4.428 3.650 4.428 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.916000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.181818, yerr=7.309000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 827.682816E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4079 57283. MP_Allreduce 11237 947. MP_Sync 168 MP_Alltoall 1955 4848943. MP_ISendRecv 23876 47072. MP_Wait 37656 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.035 190.450 190.451 qs_mol_dyn_low 1 2.0 0.003 0.003 190.030 190.046 qs_forces 11 3.9 0.004 0.005 189.946 189.947 qs_energies 11 4.9 0.005 0.025 183.260 183.271 scf_env_do_scf 11 5.9 0.001 0.001 166.890 166.901 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.248 133.250 velocity_verlet 10 3.0 0.002 0.002 119.247 119.248 dbcsr_multiply_generic 2485 12.5 0.184 0.192 96.420 97.583 qs_scf_new_mos 116 7.6 0.001 0.001 94.911 95.467 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.910 95.466 ot_scf_mini 116 9.6 0.004 0.004 90.145 90.769 multiply_cannon 2485 13.5 0.473 0.523 76.525 81.032 multiply_cannon_loop 2485 14.5 1.244 1.278 73.524 76.552 ot_mini 116 10.6 0.001 0.001 49.646 50.249 mp_waitall_1 224796 16.4 24.931 37.656 24.931 37.656 multiply_cannon_multrec 29820 15.5 21.677 25.284 31.238 35.242 init_scf_loop 11 6.9 0.000 0.000 33.553 33.554 rebuild_ks_matrix 127 8.3 0.001 0.001 32.389 32.978 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 32.388 32.977 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.159 29.716 prepare_preconditioner 11 7.9 0.000 0.000 29.202 29.276 make_preconditioner 11 8.9 0.000 0.000 29.202 29.276 qs_ot_get_derivative 116 11.6 0.001 0.002 27.858 28.471 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.892 28.399 multiply_cannon_metrocomm3 29820 15.5 0.091 0.096 15.786 27.804 qs_ot_get_p 127 10.4 0.001 0.001 22.527 23.214 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.880 22.971 apply_single 127 13.6 0.001 0.001 21.879 22.971 multiply_cannon_sync_h2d 29820 15.5 19.032 22.269 19.032 22.269 ot_diis_step 116 11.6 0.014 0.015 21.618 21.620 qs_ot_p2m_diag 82 11.4 0.185 0.213 17.756 17.798 cp_fm_cholesky_invert 11 10.9 17.176 17.189 17.176 17.189 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.592 16.594 make_m2s 4970 13.5 0.089 0.095 14.165 15.398 make_images 4970 14.5 1.154 1.349 13.957 15.188 sum_up_and_integrate 127 10.3 0.115 0.130 14.284 14.310 integrate_v_rspace 127 11.3 0.003 0.003 14.169 14.201 cp_fm_diag_elpa 82 13.4 0.000 0.001 13.347 13.355 cp_fm_redistribute_end 82 14.4 7.763 13.281 7.774 13.283 cp_fm_diag_elpa_base 82 14.4 5.274 12.817 5.490 13.184 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.026 13.064 calculate_rho_elec 127 8.7 0.087 0.104 13.026 13.063 init_scf_run 11 5.9 0.000 0.001 11.533 11.534 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.532 11.534 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.980 11.480 multiply_cannon_metrocomm4 27335 15.5 0.096 0.112 3.767 10.604 mp_irecv_dv 68888 16.3 3.571 10.206 3.571 10.206 make_images_data 4970 15.5 0.064 0.071 8.568 10.103 hybrid_alltoall_any 5155 16.4 0.341 1.507 7.441 9.844 dbcsr_mm_accdrv_process 61726 16.2 4.470 5.246 9.025 9.612 wfi_extrapolate 11 7.9 0.001 0.001 8.352 8.352 pw_transfer 1535 11.6 0.084 0.101 7.768 7.834 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.546 7.609 grid_integrate_task_list 127 12.3 7.108 7.456 7.108 7.456 cp_fm_cholesky_decompose 22 10.9 7.180 7.268 7.180 7.268 density_rs2pw 127 9.7 0.006 0.006 6.713 7.266 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.240 7.058 fft_wrap_pw1pw2_140 519 13.2 0.465 0.510 6.578 6.640 calculate_dm_sparse 127 9.5 0.001 0.001 6.438 6.592 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.130 6.139 rs_pw_transfer 1038 11.9 0.014 0.016 5.554 6.032 fft3d_ps 1281 14.7 2.749 2.898 5.935 5.976 mp_sum_l 7804 13.0 3.968 5.815 3.968 5.815 mp_alltoall_d11v 2401 14.1 4.682 5.752 4.682 5.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.248 5.414 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.327 5.397 grid_collocate_task_list 127 9.7 4.869 5.244 4.869 5.244 potential_pw2rs 127 12.3 0.015 0.017 4.786 4.803 mp_allgather_i34 2485 14.5 1.577 4.683 1.577 4.683 mp_sum_d 4439 12.1 2.615 4.034 2.615 4.034 dbcsr_complete_redistribute 393 12.7 0.770 0.842 3.138 3.983 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.451000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.727273, yerr=3.440161 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 940.748800E+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_ISendRecv 15872 75008. MP_Wait 29756 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 0.030 0.050 175.878 175.879 qs_mol_dyn_low 1 2.0 0.003 0.003 175.476 175.490 qs_forces 11 3.9 0.003 0.003 175.367 175.370 qs_energies 11 4.9 0.005 0.035 168.910 168.922 scf_env_do_scf 11 5.9 0.001 0.001 153.546 153.549 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.573 118.574 velocity_verlet 10 3.0 0.004 0.007 112.075 112.078 dbcsr_multiply_generic 2507 12.6 0.181 0.185 82.194 83.401 qs_scf_new_mos 117 7.6 0.001 0.001 82.150 82.506 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.149 82.505 ot_scf_mini 117 9.6 0.004 0.005 78.021 78.449 multiply_cannon 2507 13.6 0.501 0.528 62.539 67.218 multiply_cannon_loop 2507 14.6 0.857 0.889 59.422 62.031 ot_mini 117 10.6 0.001 0.001 43.308 43.719 init_scf_loop 11 6.9 0.001 0.004 34.872 34.873 mp_waitall_1 178456 16.5 24.956 34.532 24.956 34.532 prepare_preconditioner 11 7.9 0.000 0.000 30.900 30.955 make_preconditioner 11 8.9 0.000 0.002 30.900 30.955 rebuild_ks_matrix 128 8.3 0.001 0.001 29.879 30.362 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 29.878 30.361 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.563 29.925 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.978 27.417 multiply_cannon_multrec 20056 15.6 13.521 16.717 23.088 26.322 multiply_cannon_metrocomm3 20056 15.6 0.060 0.064 14.950 24.250 qs_ot_get_derivative 117 11.6 0.002 0.002 23.692 24.109 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.816 20.892 apply_single 128 13.6 0.001 0.001 19.816 20.891 qs_ot_get_p 128 10.4 0.001 0.001 20.153 20.608 ot_diis_step 117 11.6 0.018 0.019 19.518 19.518 multiply_cannon_sync_h2d 20056 15.6 14.356 15.971 14.356 15.971 qs_ot_p2m_diag 83 11.4 0.265 0.272 15.839 15.846 make_m2s 5014 13.6 0.081 0.088 14.592 15.672 make_images 5014 14.6 1.190 1.291 14.359 15.436 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.839 14.840 cp_fm_cholesky_invert 11 10.9 14.410 14.419 14.410 14.419 sum_up_and_integrate 128 10.3 0.133 0.144 14.073 14.096 integrate_v_rspace 128 11.3 0.003 0.004 13.939 13.967 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.049 13.074 calculate_rho_elec 128 8.7 0.132 0.146 13.048 13.074 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.736 11.737 cp_fm_redistribute_end 83 14.4 4.408 11.673 4.426 11.677 cp_fm_diag_elpa_base 83 14.4 6.818 11.098 7.229 11.579 make_images_data 5014 15.6 0.060 0.066 8.967 10.489 init_scf_run 11 5.9 0.000 0.001 10.337 10.338 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.337 10.337 hybrid_alltoall_any 5200 16.5 0.428 1.951 7.735 9.750 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.952 9.247 multiply_cannon_metrocomm4 17549 15.6 0.060 0.069 3.460 9.183 dbcsr_mm_accdrv_process 41502 16.2 4.685 6.085 9.010 9.154 mp_irecv_dv 50230 16.2 3.339 8.926 3.339 8.926 pw_transfer 1547 11.6 0.084 0.103 7.752 7.856 grid_integrate_task_list 128 12.3 7.304 7.773 7.304 7.773 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.529 7.639 cp_fm_upper_to_full 105 14.5 5.805 7.553 5.805 7.553 cp_fm_cholesky_decompose 22 10.9 7.318 7.352 7.318 7.352 wfi_extrapolate 11 7.9 0.001 0.001 7.338 7.338 density_rs2pw 128 9.7 0.006 0.006 6.505 6.821 fft_wrap_pw1pw2_140 523 13.2 0.478 0.532 6.581 6.704 dbcsr_complete_redistribute 395 12.7 1.169 1.205 4.535 6.296 fft3d_ps 1291 14.7 2.692 2.894 5.801 5.857 calculate_dm_sparse 128 9.5 0.001 0.001 5.736 5.852 grid_collocate_task_list 128 9.7 5.063 5.574 5.063 5.574 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.395 5.400 rs_pw_transfer 1046 11.9 0.013 0.014 5.009 5.331 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.552 5.287 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.364 5.131 mp_alltoall_d11v 2415 14.1 4.236 4.843 4.236 4.843 mp_sum_l 7870 13.0 3.243 4.684 3.243 4.684 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.491 4.622 mp_allgather_i34 2507 14.6 1.636 4.469 1.636 4.469 potential_pw2rs 128 12.3 0.020 0.022 4.442 4.459 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.317 4.061 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.990 4.023 mp_alltoall_i22 716 14.1 1.970 3.861 1.970 3.861 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.728 3.729 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.879000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=890.636364, yerr=10.713396 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 4.387845E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 6033792 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.1 marketing flops 145.664755E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.145082E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155960 MPI messages size (bytes): total size 2.039892E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.764674E+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 323584 36561747968 131072 < size <= 4194304 723224 792350162944 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4125 56653. MP_Allreduce 11351 1064. MP_Sync 172 MP_Alltoall 1724 12509527. MP_ISendRecv 11868 75008. MP_Wait 28546 MP_comm_split 84 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.056 0.141 186.719 186.720 qs_mol_dyn_low 1 2.0 0.003 0.003 186.132 186.145 qs_forces 11 3.9 0.003 0.003 186.017 186.026 qs_energies 11 4.9 0.002 0.004 178.946 178.958 scf_env_do_scf 11 5.9 0.001 0.001 162.260 162.271 velocity_verlet 10 3.0 0.002 0.002 124.245 124.248 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 116.046 116.048 dbcsr_multiply_generic 2535 12.6 0.190 0.194 79.813 80.679 qs_scf_new_mos 118 7.6 0.001 0.001 80.348 80.623 qs_scf_loop_do_ot 118 8.6 0.001 0.004 80.347 80.622 ot_scf_mini 118 9.6 0.004 0.004 75.839 76.140 multiply_cannon 2535 13.6 0.560 0.600 55.140 58.447 multiply_cannon_loop 2535 14.6 1.198 1.225 51.359 53.335 init_scf_loop 11 6.9 0.001 0.004 46.091 46.095 ot_mini 118 10.6 0.001 0.001 42.512 42.826 prepare_preconditioner 11 7.9 0.000 0.000 42.010 42.050 make_preconditioner 11 8.9 0.002 0.014 42.010 42.050 make_full_inverse_cholesky 11 9.9 0.000 0.000 35.729 40.661 multiply_cannon_multrec 30420 15.6 14.273 19.512 26.265 30.864 rebuild_ks_matrix 129 8.3 0.001 0.001 29.259 29.505 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 29.258 29.505 mp_waitall_1 155442 16.5 17.521 27.669 17.521 27.669 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.399 26.617 qs_ot_get_derivative 118 11.6 0.002 0.002 22.753 23.064 make_m2s 5070 13.6 0.096 0.100 20.285 21.550 make_images 5070 14.6 1.988 2.260 19.976 21.240 qs_ot_get_p 129 10.4 0.001 0.002 19.496 19.869 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.126 19.781 apply_single 129 13.6 0.001 0.001 19.126 19.781 ot_diis_step 118 11.6 0.018 0.018 19.631 19.633 cp_fm_upper_to_full 106 14.7 10.996 16.287 10.996 16.287 cp_fm_cholesky_invert 11 10.9 16.155 16.164 16.155 16.164 multiply_cannon_metrocomm3 30420 15.6 0.048 0.050 6.456 15.447 qs_ot_p2m_diag 84 11.4 0.347 0.394 15.343 15.396 sum_up_and_integrate 129 10.3 0.141 0.153 14.198 14.232 integrate_v_rspace 129 11.3 0.003 0.003 14.057 14.094 cp_dbcsr_syevd 84 12.4 0.005 0.005 14.063 14.065 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.139 13.173 calculate_rho_elec 129 8.7 0.176 0.191 13.138 13.172 multiply_cannon_sync_h2d 30420 15.6 11.769 12.693 11.769 12.693 make_images_data 5070 15.6 0.063 0.068 10.886 12.670 dbcsr_complete_redistribute 397 12.7 1.512 1.644 8.868 12.627 dbcsr_mm_accdrv_process 62852 16.2 7.328 8.283 11.564 12.119 hybrid_alltoall_any 5257 16.5 0.527 2.189 9.731 11.652 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.510 11.246 cp_fm_diag_elpa 84 13.4 0.000 0.001 11.008 11.011 cp_fm_redistribute_end 84 14.4 1.872 10.943 1.886 10.948 cp_fm_diag_elpa_base 84 14.4 8.437 10.342 9.028 10.843 init_scf_run 11 5.9 0.000 0.001 10.762 10.763 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.761 10.763 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.256 9.881 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.454 9.669 mp_alltoall_i22 720 14.1 5.424 9.099 5.424 9.099 pw_transfer 1559 11.6 0.085 0.100 7.973 8.047 grid_integrate_task_list 129 12.3 7.550 7.974 7.550 7.974 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 7.747 7.827 wfi_extrapolate 11 7.9 0.001 0.001 7.662 7.662 cp_fm_cholesky_decompose 22 10.9 7.517 7.604 7.517 7.604 multiply_cannon_metrocomm4 25350 15.6 0.076 0.086 2.808 7.077 fft_wrap_pw1pw2_140 527 13.2 0.485 0.494 6.824 6.952 mp_irecv_dv 76889 16.2 2.659 6.813 2.659 6.813 density_rs2pw 129 9.7 0.005 0.006 6.211 6.682 calculate_dm_sparse 129 9.5 0.001 0.001 6.191 6.280 fft3d_ps 1301 14.7 2.822 2.937 5.967 6.029 grid_collocate_task_list 129 9.7 5.246 5.636 5.246 5.636 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.510 5.563 mp_alltoall_d11v 2429 14.1 4.883 5.365 4.883 5.365 rs_pw_transfer 1054 12.0 0.013 0.014 4.505 4.938 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.430 4.508 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.372 4.458 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 4.407 4.408 potential_pw2rs 129 12.3 0.023 0.023 4.330 4.357 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.181 4.231 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.720000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.000000, yerr=21.071308 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_performance_tests/19/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 5.865089E+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 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.496207E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58209. MP_Allreduce 11002 1175. MP_Sync 87 MP_Alltoall 1712 18838222. MP_ISendRecv 7680 122880. MP_Wait 19962 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.051 170.516 170.517 qs_mol_dyn_low 1 2.0 0.003 0.003 170.131 170.143 qs_forces 11 3.9 0.003 0.003 169.970 169.974 qs_energies 11 4.9 0.002 0.002 162.663 162.672 scf_env_do_scf 11 5.9 0.001 0.001 145.362 145.370 velocity_verlet 10 3.0 0.002 0.002 112.150 112.158 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 109.660 109.661 dbcsr_multiply_generic 2507 12.6 0.182 0.187 74.580 75.079 qs_scf_new_mos 117 7.6 0.001 0.001 74.161 74.273 qs_scf_loop_do_ot 117 8.6 0.001 0.001 74.160 74.273 ot_scf_mini 117 9.6 0.003 0.004 69.722 69.822 multiply_cannon 2507 13.6 0.585 0.616 54.495 59.015 multiply_cannon_loop 2507 14.6 0.445 0.457 49.716 50.641 ot_mini 117 10.6 0.001 0.001 39.597 39.689 init_scf_loop 11 6.9 0.000 0.000 35.550 35.551 mp_waitall_1 129618 16.6 26.293 33.738 26.293 33.738 prepare_preconditioner 11 7.9 0.000 0.000 31.674 31.696 make_preconditioner 11 8.9 0.000 0.000 31.674 31.696 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.538 29.812 rebuild_ks_matrix 128 8.3 0.001 0.001 28.540 28.599 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 28.539 28.598 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.047 26.105 multiply_cannon_multrec 10028 15.6 10.378 14.213 17.736 20.749 ot_diis_step 117 11.6 0.020 0.022 19.888 19.888 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.470 19.816 apply_single 128 13.6 0.001 0.001 19.469 19.816 qs_ot_get_derivative 117 11.6 0.002 0.002 19.642 19.744 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 12.212 19.204 make_m2s 5014 13.6 0.067 0.071 16.464 18.896 make_images 5014 14.6 2.351 2.911 16.156 18.586 cp_fm_cholesky_invert 11 10.9 18.048 18.053 18.048 18.053 qs_ot_get_p 128 10.4 0.001 0.001 17.017 17.110 sum_up_and_integrate 128 10.3 0.180 0.190 13.996 14.044 integrate_v_rspace 128 11.3 0.003 0.004 13.816 13.872 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.267 13.287 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.081 13.115 calculate_rho_elec 128 8.7 0.257 0.268 13.081 13.114 make_images_data 5014 15.6 0.052 0.060 10.063 12.739 multiply_cannon_sync_h2d 10028 15.6 11.625 12.480 11.625 12.480 hybrid_alltoall_any 5200 16.5 0.773 3.547 9.920 12.376 cp_dbcsr_syevd 83 12.4 0.005 0.005 12.146 12.148 init_scf_run 11 5.9 0.000 0.001 10.520 10.521 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.520 10.520 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.176 9.177 cp_fm_diag_elpa_base 83 14.4 8.925 9.003 9.168 9.169 grid_integrate_task_list 128 12.3 7.709 8.101 7.709 8.101 cp_fm_cholesky_decompose 22 10.9 7.937 8.064 7.937 8.064 qs_ot_get_derivative_diag 77 12.4 0.003 0.003 7.853 7.924 pw_transfer 1547 11.6 0.083 0.090 7.734 7.747 dbcsr_mm_accdrv_process 20762 16.1 2.749 3.606 6.986 7.636 mp_allgather_i34 2507 14.6 2.980 7.614 2.980 7.614 multiply_cannon_metrocomm1 10028 15.6 0.028 0.028 4.510 7.606 fft_wrap_pw1pw2 1291 12.7 0.010 0.010 7.513 7.531 wfi_extrapolate 11 7.9 0.001 0.001 7.392 7.392 fft_wrap_pw1pw2_140 523 13.2 0.500 0.522 6.626 6.645 calculate_dm_sparse 128 9.5 0.001 0.001 6.099 6.187 density_rs2pw 128 9.7 0.005 0.006 5.896 6.157 fft3d_ps 1291 14.7 2.720 2.793 5.674 5.699 grid_collocate_task_list 128 9.7 5.488 5.688 5.488 5.688 dbcsr_complete_redistribute 395 12.7 2.129 2.200 5.161 5.476 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.330 5.351 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.215 5.217 mp_alltoall_d11v 2415 14.1 4.738 5.091 4.738 5.091 rs_pw_transfer 1046 11.9 0.012 0.013 4.029 4.317 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.249 4.279 multiply_cannon_metrocomm4 7521 15.6 0.022 0.026 1.857 4.224 mp_irecv_dv 28860 15.9 1.820 4.158 1.820 4.158 potential_pw2rs 128 12.3 0.026 0.026 4.034 4.048 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.542 3.875 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.693 3.723 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.395 3.718 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.526 3.606 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.456 3.483 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.517000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1403.727273, yerr=51.700344 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 2.972262E+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 3983 59414. MP_Allreduce 10955 1516. MP_Sync 86 MP_Alltoall 1700 36954383. MP_ISendRecv 3556 218624. MP_Wait 11506 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 0.026 0.048 286.040 286.041 qs_mol_dyn_low 1 2.0 0.003 0.003 285.497 285.510 qs_forces 11 3.9 0.004 0.004 285.381 285.385 qs_energies 11 4.9 0.002 0.003 276.809 276.822 scf_env_do_scf 11 5.9 0.001 0.001 255.133 255.157 velocity_verlet 10 3.0 0.002 0.002 206.801 206.811 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 131.178 131.180 init_scf_loop 11 6.9 0.000 0.000 123.695 123.700 prepare_preconditioner 11 7.9 0.000 0.000 118.980 119.014 make_preconditioner 11 8.9 0.000 0.000 118.980 119.014 make_full_inverse_cholesky 11 9.9 0.000 0.000 95.235 116.105 qs_scf_new_mos 116 7.6 0.001 0.001 89.574 89.682 qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.573 89.681 ot_scf_mini 116 9.6 0.004 0.004 84.839 84.870 dbcsr_multiply_generic 2485 12.5 0.211 0.218 82.390 82.952 cp_fm_upper_to_full 104 14.8 52.542 75.237 52.542 75.237 multiply_cannon 2485 13.5 0.701 0.761 58.083 58.729 multiply_cannon_loop 2485 14.5 0.468 0.479 54.420 55.677 ot_mini 116 10.6 0.001 0.001 43.993 44.025 dbcsr_complete_redistribute 393 12.7 4.000 4.055 29.457 42.395 copy_fm_to_dbcsr 208 11.6 0.001 0.002 26.032 38.979 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.698 36.567 mp_alltoall_i22 712 14.1 21.503 34.384 21.503 34.384 cp_fm_cholesky_invert 11 10.9 33.363 33.369 33.363 33.369 rebuild_ks_matrix 127 8.3 0.001 0.001 33.273 33.302 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.273 33.301 mp_waitall_1 104546 16.7 28.055 31.834 28.055 31.834 qs_ks_update_qs_env 127 7.6 0.001 0.001 31.017 31.049 qs_ot_get_p 127 10.4 0.001 0.001 25.541 25.549 qs_ot_get_derivative 116 11.6 0.002 0.002 24.022 24.059 qs_ot_p2m_diag 82 11.4 0.867 0.874 21.544 21.573 make_m2s 4970 13.5 0.076 0.080 19.788 20.736 make_images 4970 14.5 3.752 3.983 19.313 20.262 ot_diis_step 116 11.6 0.022 0.022 19.944 19.945 cp_dbcsr_syevd 82 12.4 0.005 0.006 19.853 19.853 multiply_cannon_metrocomm3 9940 15.5 0.024 0.024 18.568 19.685 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.207 19.408 apply_single 127 13.6 0.001 0.001 19.206 19.408 multiply_cannon_multrec 9940 15.5 10.388 12.114 17.745 17.799 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.716 16.718 cp_fm_diag_elpa_base 82 14.4 12.424 14.028 16.713 16.713 sum_up_and_integrate 127 10.3 0.319 0.320 15.611 15.699 multiply_cannon_sync_h2d 9940 15.5 15.538 15.557 15.538 15.557 integrate_v_rspace 127 11.3 0.004 0.004 15.292 15.379 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.923 14.941 calculate_rho_elec 127 8.7 0.479 0.480 14.922 14.941 hybrid_alltoall_any 5155 16.4 1.293 3.012 10.737 12.589 make_images_data 4970 15.5 0.059 0.062 10.564 12.265 init_scf_run 11 5.9 0.000 0.001 11.799 11.803 scf_env_initial_rho_setup 11 6.9 0.004 0.004 11.799 11.802 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.336 9.372 cp_fm_cholesky_decompose 22 10.9 8.939 8.981 8.939 8.981 dbcsr_mm_accdrv_process 20590 16.0 3.781 5.554 7.123 8.895 wfi_extrapolate 11 7.9 0.001 0.001 8.690 8.690 grid_integrate_task_list 127 12.3 8.481 8.657 8.481 8.657 pw_transfer 1535 11.6 0.090 0.091 8.317 8.325 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 8.085 8.092 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.886 7.888 fft_wrap_pw1pw2_140 519 13.2 0.536 0.537 7.141 7.157 mp_alltoall_d11v 2401 14.1 6.949 7.124 6.949 7.124 calculate_dm_sparse 127 9.5 0.001 0.001 6.572 6.671 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.334 6.429 grid_collocate_task_list 127 9.7 6.291 6.324 6.291 6.324 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.076 6.182 fft3d_ps 1281 14.7 2.737 2.749 6.137 6.151 density_rs2pw 127 9.7 0.005 0.005 6.044 6.077 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.041000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2654.454545, yerr=165.345019 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 1.261646E+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 MP_ISendRecv 570 19200. MP_Wait 1302 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 0.026 0.050 84.688 84.690 qs_energies 1 2.0 0.000 0.000 84.155 84.162 ls_scf 1 3.0 0.000 0.000 83.260 83.267 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.353 72.483 multiply_cannon 111 7.7 0.018 0.021 55.617 56.794 multiply_cannon_loop 111 8.7 0.214 0.228 52.210 53.560 ls_scf_main 1 4.0 0.000 0.000 52.153 52.153 density_matrix_trs4 2 5.0 0.002 0.004 46.914 46.967 ls_scf_init_scf 1 4.0 0.000 0.000 28.150 28.151 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.075 27.142 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.909 24.923 mp_waitall_1 11316 10.9 21.654 23.930 21.654 23.930 multiply_cannon_multrec 2664 9.7 8.213 9.082 15.578 17.393 multiply_cannon_sync_h2d 2664 9.7 14.161 15.948 14.161 15.948 make_m2s 222 7.7 0.008 0.010 13.206 13.742 make_images 222 8.7 0.099 0.109 13.184 13.721 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 8.896 11.218 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.336 9.325 make_images_data 222 9.7 0.004 0.005 7.743 8.391 hybrid_alltoall_any 227 10.6 0.215 1.828 6.665 8.280 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.641 6.980 7.898 dbcsr_mm_accdrv_process_sort 4760 11.4 6.269 7.152 6.269 7.152 calculate_norms 4752 9.8 5.610 6.244 5.610 6.244 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.811 4.887 mp_sum_l 807 5.4 3.010 4.393 3.010 4.393 multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.025 4.064 mp_irecv_dv 6231 10.9 2.007 4.028 2.007 4.028 make_images_sizes 222 9.7 0.000 0.000 0.827 3.460 mp_alltoall_i44 222 10.7 0.826 3.459 0.826 3.459 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.234 3.359 arnoldi_extremal 4 6.8 0.000 0.000 3.330 3.355 arnoldi_normal_ev 4 7.8 0.001 0.003 3.330 3.355 build_subspace 16 8.4 0.009 0.012 3.226 3.231 ls_scf_post 1 4.0 0.000 0.000 2.957 2.964 ls_scf_store_result 1 5.0 0.000 0.000 2.776 2.820 dbcsr_special_finalize 555 9.7 0.005 0.006 2.283 2.643 dbcsr_merge_single_wm 555 10.7 0.454 0.587 2.275 2.634 make_images_pack 222 9.7 2.207 2.623 2.209 2.624 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.368 2.618 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.468 2.067 2.469 dbcsr_sort_data 658 11.4 2.081 2.409 2.081 2.409 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.154 2.220 buffer_matrices_ensure_size 222 8.7 1.752 2.055 1.752 2.055 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.714 1.715 rebuild_ks_matrix 3 7.3 0.000 0.000 1.705 1.706 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.704 1.706 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.690000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 2.104148E+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_ISendRecv 282 57600. MP_Wait 828 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 0.045 0.112 91.681 91.683 qs_energies 1 2.0 0.002 0.013 91.067 91.090 ls_scf 1 3.0 0.002 0.020 89.726 89.730 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.581 75.974 multiply_cannon 111 7.7 0.029 0.040 53.469 57.409 ls_scf_main 1 4.0 0.000 0.002 54.559 54.566 multiply_cannon_loop 111 8.7 0.116 0.123 50.285 54.035 density_matrix_trs4 2 5.0 0.002 0.005 48.931 49.135 ls_scf_init_scf 1 4.0 0.000 0.003 31.646 31.648 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.269 30.382 mp_waitall_1 9246 10.9 21.061 29.886 21.061 29.886 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.850 27.875 multiply_cannon_multrec 1332 9.7 13.181 16.904 22.510 27.357 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.774 21.906 make_m2s 222 7.7 0.006 0.007 15.084 15.659 make_images 222 8.7 1.582 1.974 15.054 15.630 dbcsr_mm_accdrv_process 4041 10.4 0.326 0.779 8.930 10.372 dbcsr_mm_accdrv_process_sort 4041 11.4 8.459 9.949 8.459 9.949 make_images_data 222 9.7 0.004 0.004 8.593 9.423 hybrid_alltoall_any 227 10.6 0.523 2.485 8.040 8.871 mp_sum_l 807 5.4 5.762 8.664 5.762 8.664 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.227 7.722 mp_irecv_dv 3311 11.0 3.208 7.670 3.208 7.670 calculate_norms 2376 9.8 6.012 6.809 6.012 6.809 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.449 6.796 multiply_cannon_sync_h2d 1332 9.7 4.842 5.946 4.842 5.946 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.050 5.286 arnoldi_extremal 4 6.8 0.000 0.000 4.728 4.761 arnoldi_normal_ev 4 7.8 0.001 0.004 4.728 4.761 build_subspace 16 8.4 0.014 0.021 4.463 4.466 ls_scf_post 1 4.0 0.001 0.012 3.518 3.523 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.181 3.414 ls_scf_store_result 1 5.0 0.000 0.000 3.230 3.344 dbcsr_matrix_vector_mult_local 304 10.0 2.776 3.275 2.778 3.276 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.317 3.176 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.506 2.602 make_images_pack 222 9.7 2.032 2.414 2.034 2.416 mp_allgather_i34 111 8.7 0.887 2.135 0.887 2.135 dbcsr_sort_data 436 11.2 1.830 2.053 1.830 2.053 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.980 1.982 rebuild_ks_matrix 3 7.3 0.000 0.000 1.967 1.969 qs_ks_build_kohn_sham_matrix 3 8.3 0.004 0.016 1.967 1.969 dbcsr_data_new 4174 10.1 1.610 1.839 1.610 1.839 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.683000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 2.730516E+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_ISendRecv 186 57600. MP_Wait 732 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 0.043 0.056 93.274 93.275 qs_energies 1 2.0 0.000 0.000 92.656 92.659 ls_scf 1 3.0 0.000 0.001 91.266 91.269 dbcsr_multiply_generic 111 6.7 0.015 0.018 76.116 76.356 ls_scf_main 1 4.0 0.000 0.001 57.192 57.196 multiply_cannon 111 7.7 0.043 0.105 52.507 56.175 multiply_cannon_loop 111 8.7 0.100 0.105 48.935 53.063 density_matrix_trs4 2 5.0 0.002 0.003 51.299 51.504 mp_waitall_1 7374 11.0 23.112 33.696 23.112 33.696 ls_scf_init_scf 1 4.0 0.000 0.001 30.499 30.502 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.384 29.449 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.011 27.021 multiply_cannon_multrec 888 9.7 12.682 15.426 21.270 24.641 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.584 23.114 make_m2s 222 7.7 0.006 0.007 16.755 18.083 make_images 222 8.7 1.978 2.270 16.717 18.044 hybrid_alltoall_any 227 10.6 0.622 2.874 8.983 10.629 make_images_data 222 9.7 0.003 0.004 9.431 10.508 dbcsr_mm_accdrv_process 3754 10.4 0.241 0.415 8.106 9.305 dbcsr_mm_accdrv_process_sort 3754 11.4 7.735 8.890 7.735 8.890 mp_sum_l 807 5.4 5.296 8.523 5.296 8.523 multiply_cannon_sync_h2d 888 9.7 6.033 7.192 6.033 7.192 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.454 6.942 mp_irecv_dv 2335 11.1 2.439 6.884 2.439 6.884 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.114 6.704 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.712 6.595 arnoldi_extremal 4 6.8 0.000 0.000 5.160 5.177 arnoldi_normal_ev 4 7.8 0.001 0.005 5.160 5.177 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.949 5.128 build_subspace 16 8.4 0.014 0.020 4.851 4.858 calculate_norms 1584 9.8 4.263 4.584 4.263 4.584 dbcsr_matrix_vector_mult 304 9.0 0.005 0.016 3.505 3.802 mp_allgather_i34 111 8.7 1.418 3.704 1.418 3.704 dbcsr_matrix_vector_mult_local 304 10.0 3.062 3.624 3.064 3.626 ls_scf_post 1 4.0 0.000 0.002 3.575 3.579 ls_scf_store_result 1 5.0 0.000 0.000 3.314 3.404 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.743 2.866 dbcsr_sort_data 325 11.1 1.897 2.132 1.897 2.132 make_images_pack 222 9.7 1.819 2.121 1.822 2.123 dbcsr_data_release 9322 10.9 1.316 1.983 1.316 1.983 make_images_sizes 222 9.7 0.000 0.000 0.979 1.937 mp_alltoall_i44 222 10.7 0.979 1.937 0.979 1.937 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.275000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2185.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 3.336770E+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_ISendRecv 138 86400. MP_Wait 600 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 0.053 0.081 96.616 96.617 qs_energies 1 2.0 0.000 0.000 95.874 95.879 ls_scf 1 3.0 0.000 0.001 94.238 94.242 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.138 78.406 ls_scf_main 1 4.0 0.000 0.001 58.582 58.587 multiply_cannon 111 7.7 0.073 0.159 51.668 55.901 density_matrix_trs4 2 5.0 0.002 0.005 52.563 52.692 multiply_cannon_loop 111 8.7 0.115 0.124 46.557 49.141 ls_scf_init_scf 1 4.0 0.000 0.002 32.392 32.394 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.242 31.302 mp_waitall_1 6438 11.0 22.644 28.982 22.644 28.982 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.780 28.794 multiply_cannon_multrec 1332 9.7 14.210 17.015 22.107 24.667 make_m2s 222 7.7 0.007 0.008 21.058 22.492 make_images 222 8.7 3.149 3.619 21.007 22.444 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.246 17.283 make_images_data 222 9.7 0.004 0.005 11.743 13.343 hybrid_alltoall_any 227 10.6 0.796 3.760 11.059 12.802 dbcsr_mm_accdrv_process 3641 10.4 0.223 0.425 7.535 9.064 dbcsr_mm_accdrv_process_sort 3641 11.4 7.156 8.646 7.156 8.646 mp_sum_l 807 5.4 3.844 7.129 3.844 7.129 multiply_cannon_sync_h2d 1332 9.7 5.519 6.138 5.519 6.138 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.061 6.058 mp_irecv_dv 3229 10.9 2.038 5.979 2.038 5.979 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.951 5.556 arnoldi_extremal 4 6.8 0.000 0.000 5.292 5.309 arnoldi_normal_ev 4 7.8 0.002 0.005 5.292 5.309 build_subspace 16 8.4 0.014 0.021 4.943 4.951 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.479 4.890 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.547 4.724 mp_allgather_i34 111 8.7 2.229 4.620 2.229 4.620 calculate_norms 2376 9.8 4.180 4.495 4.180 4.495 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.626 3.938 dbcsr_matrix_vector_mult_local 304 10.0 3.225 3.723 3.227 3.725 dbcsr_sort_data 658 11.4 3.038 3.325 3.038 3.325 ls_scf_post 1 4.0 0.000 0.001 3.264 3.269 dbcsr_special_finalize 555 9.7 0.006 0.007 2.787 3.210 dbcsr_merge_single_wm 555 10.7 0.532 0.662 2.778 3.202 ls_scf_store_result 1 5.0 0.000 0.000 2.999 3.067 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.899 2.948 dbcsr_data_release 10477 10.7 1.580 2.404 1.580 2.404 dbcsr_finalize 304 7.8 0.049 0.061 1.798 1.985 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.617000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2696.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 4.626649E+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_ISendRecv 90 115200. MP_Wait 573 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 0.044 0.059 99.597 99.598 qs_energies 1 2.0 0.000 0.000 98.827 98.833 ls_scf 1 3.0 0.000 0.000 96.897 96.902 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.589 78.776 ls_scf_main 1 4.0 0.000 0.000 62.039 62.040 multiply_cannon 111 7.7 0.083 0.137 55.977 61.582 density_matrix_trs4 2 5.0 0.002 0.003 55.066 55.158 multiply_cannon_loop 111 8.7 0.069 0.076 51.421 53.214 mp_waitall_1 5481 11.0 26.628 32.778 26.628 32.778 ls_scf_init_scf 1 4.0 0.000 0.000 31.206 31.212 ls_scf_init_matrix_S 1 5.0 0.000 0.000 30.033 30.081 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.874 27.885 multiply_cannon_multrec 444 9.7 13.998 16.563 21.091 23.548 make_m2s 222 7.7 0.004 0.005 17.632 20.156 make_images 222 8.7 3.735 4.434 17.570 20.096 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.401 17.044 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.131 14.469 make_images_data 222 9.7 0.003 0.004 9.889 12.348 hybrid_alltoall_any 227 10.6 0.787 3.754 9.711 12.183 dbcsr_mm_accdrv_process 3003 10.4 0.192 0.419 6.799 7.917 multiply_cannon_sync_h2d 444 9.7 6.554 7.835 6.554 7.835 dbcsr_mm_accdrv_process_sort 3003 11.4 6.466 7.571 6.466 7.571 mp_allgather_i34 111 8.7 2.773 6.980 2.773 6.980 arnoldi_extremal 4 6.8 0.000 0.000 5.984 5.996 arnoldi_normal_ev 4 7.8 0.002 0.005 5.984 5.996 build_subspace 16 8.4 0.015 0.020 5.580 5.589 mp_sum_l 807 5.4 3.023 4.846 3.023 4.846 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.653 4.838 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.669 4.574 mp_irecv_dv 1241 11.2 1.648 4.538 1.648 4.538 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.247 4.420 dbcsr_matrix_vector_mult_local 304 10.0 3.733 4.175 3.735 4.177 calculate_norms 792 9.8 3.559 3.697 3.559 3.697 ls_scf_post 1 4.0 0.000 0.000 3.652 3.658 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.068 3.514 ls_scf_store_result 1 5.0 0.000 0.000 3.442 3.477 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.328 3.413 make_images_sizes 222 9.7 0.000 0.000 1.074 3.365 mp_alltoall_i44 222 10.7 1.073 3.365 1.073 3.365 dbcsr_finalize 304 7.8 0.062 0.078 2.199 2.256 dbcsr_merge_all 275 8.9 0.474 0.518 2.048 2.081 dbcsr_data_release 10123 10.8 1.333 2.003 1.333 2.003 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.598000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3610.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac_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 8.767357E+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_ISendRecv 84 732600. MP_Wait 309 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 0.099 108.224 108.224 qs_energies 1 2.0 0.000 0.000 106.822 106.837 ls_scf 1 3.0 0.000 0.000 103.940 103.953 dbcsr_multiply_generic 111 6.7 0.023 0.027 77.867 78.015 ls_scf_main 1 4.0 0.000 0.000 66.101 66.101 density_matrix_trs4 2 5.0 0.002 0.004 57.261 57.332 multiply_cannon 111 7.7 0.171 0.269 50.093 52.402 multiply_cannon_loop 111 8.7 0.068 0.070 46.569 47.143 ls_scf_init_scf 1 4.0 0.000 0.000 34.146 34.147 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.791 32.811 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.967 29.983 mp_waitall_1 4569 11.1 22.406 25.788 22.406 25.788 make_m2s 222 7.7 0.005 0.005 24.060 25.091 make_images 222 8.7 4.601 4.971 23.953 24.982 multiply_cannon_multrec 444 9.7 17.876 18.551 22.499 23.121 hybrid_alltoall_any 227 10.6 1.663 3.633 12.959 16.072 make_images_data 222 9.7 0.003 0.003 13.229 15.745 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.587 11.579 multiply_cannon_sync_h2d 444 9.7 8.847 8.895 8.847 8.895 arnoldi_extremal 4 6.8 0.000 0.000 7.601 7.618 arnoldi_normal_ev 4 7.8 0.003 0.009 7.601 7.617 build_subspace 16 8.4 0.026 0.036 7.045 7.057 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.619 5.789 dbcsr_matrix_vector_mult_local 304 10.0 5.151 5.462 5.154 5.465 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.012 5.256 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.812 4.904 dbcsr_mm_accdrv_process 1814 10.4 0.256 0.324 4.460 4.595 dbcsr_mm_accdrv_process_sort 1814 11.4 4.158 4.288 4.158 4.288 ls_scf_post 1 4.0 0.000 0.000 3.693 3.706 make_images_sizes 222 9.7 0.000 0.000 1.472 3.686 mp_alltoall_i44 222 10.7 1.472 3.686 1.472 3.686 mp_allgather_i34 111 8.7 1.149 3.516 1.149 3.516 ls_scf_store_result 1 5.0 0.000 0.000 3.433 3.453 calculate_norms 792 9.8 3.245 3.280 3.245 3.280 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.119 dbcsr_complete_redistribute 5 7.6 1.438 1.471 2.777 2.910 dbcsr_merge_all 275 8.9 0.890 0.913 2.867 2.901 dbcsr_data_release 12724 10.6 2.334 2.858 2.334 2.858 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.852 2.853 matrix_ls_to_qs 2 6.0 0.000 0.000 2.421 2.576 dbcsr_sort_data 325 11.1 2.442 2.496 2.442 2.496 dbcsr_new_transposed 4 7.5 0.244 0.254 2.296 2.310 dbcsr_add_d 103 6.2 0.000 0.000 2.149 2.219 dbcsr_add_anytype 103 7.2 0.859 0.891 2.149 2.219 dbcsr_frobenius_norm 74 6.6 2.055 2.130 2.185 2.216 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.190 2.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.224000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6933.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 54f4618e7c491b7715f4b0d9c7f3a0f3e68a42ac Summary: empty Status: OK