=== 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: 1ba8f624980ca58d981f891c3c702a2436a5f6a5 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/01 job id: 48465070 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/02 job id: 48465071 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/03 job id: 48465072 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/04 job id: 48465073 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/05 job id: 48465074 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/06 job id: 48465075 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/07 job id: 48465076 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/08 job id: 48465077 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/09 job id: 48465078 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/10 job id: 48465079 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/11 job id: 48465081 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/12 job id: 48465082 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/13 job id: 48465083 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/14 job id: 48465084 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/15 job id: 48465086 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/16 job id: 48465087 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/17 job id: 48465088 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/18 job id: 48465090 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/19 job id: 48465091 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/20 job id: 48465092 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/21 job id: 48465093 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/22 job id: 48465094 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/23 job id: 48465095 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/24 job id: 48465096 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/25 job id: 48465098 --- 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/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/26 job id: 48465099 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/27 job id: 48465101 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.035 133.809 133.810 farming_run 1 2.0 133.259 133.262 133.774 133.777 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.498010E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.024 115.097 115.098 qs_energies 1 2.0 0.000 0.000 114.828 114.837 mp2_main 1 3.0 0.000 0.000 112.781 112.790 mp2_gpw_main 1 4.0 0.028 0.033 111.778 111.788 mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.882 93.236 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.746 55.100 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.165 41.137 46.216 get_2c_integrals 1 6.0 0.008 0.009 37.052 37.964 integrate_v_rspace 273 8.0 0.441 0.456 24.665 29.533 pw_transfer 6555 10.6 0.377 0.398 26.912 27.407 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.531 26.124 grid_integrate_task_list 273 9.0 20.548 25.887 20.548 25.887 fft_wrap_pw1pw2_100 2178 12.4 1.136 1.334 23.091 23.660 compute_2c_integrals 1 7.0 0.002 0.003 19.447 19.448 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.632 19.180 mp2_eri_2c_integrate_gpw 1 9.0 2.363 2.413 18.629 19.177 rpa_ri_compute_en 1 5.0 0.022 0.026 18.779 19.008 cp_fm_cholesky_decompose 12 8.2 17.551 18.456 17.551 18.456 cholesky_decomp 1 7.0 0.000 0.000 16.462 17.375 fft3d_s 5443 13.4 16.163 16.598 16.185 16.619 ao_to_mo_and_store_B_mult_1 272 7.0 10.770 15.309 10.770 15.309 calculate_wavefunction 272 8.0 5.410 5.555 12.367 13.033 rpa_num_int 1 6.0 0.001 0.011 10.614 10.623 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.594 10.609 calc_mat_Q 8 8.0 0.000 0.000 9.469 9.554 contract_S_to_Q 8 9.0 0.000 0.000 8.888 8.973 calc_potential_gpw 544 9.5 0.005 0.005 8.282 8.746 parallel_gemm_fm 14 9.1 0.000 0.000 8.476 8.569 parallel_gemm_fm_cosma 14 10.1 8.476 8.569 8.476 8.569 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.104 8.454 potential_pw2rs 545 10.0 0.107 0.109 7.499 8.169 create_integ_mat 1 6.0 0.022 0.027 7.713 7.713 collocate_single_gaussian 272 10.0 0.039 0.042 7.350 7.646 array2fm 1 7.0 0.000 0.000 6.700 7.155 pw_scatter_s 2720 13.7 4.368 4.630 4.368 4.630 pw_gather_s 2722 13.2 3.466 3.833 3.466 3.833 array2fm_buffer_send 1 8.0 2.979 3.156 2.979 3.156 pw_poisson_solve 545 10.5 1.116 1.175 2.204 2.455 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.788198, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2796.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.043 442.500 442.501 farming_run 1 2.0 436.265 441.754 442.436 442.438 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.237144E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 222.167 222.167 qs_energies 1 2.0 0.000 0.000 221.903 221.909 scf_env_do_scf 1 3.0 0.000 0.000 116.823 116.823 qs_ks_update_qs_env 5 5.0 0.000 0.000 115.203 115.210 rebuild_ks_matrix 4 6.0 0.000 0.000 115.202 115.208 qs_ks_build_kohn_sham_matrix 4 7.0 0.062 0.069 115.202 115.208 hfx_ks_matrix 4 8.0 0.001 0.001 114.598 114.602 integrate_four_center 4 9.0 0.153 0.461 114.597 114.601 integrate_four_center_main 4 10.0 0.108 0.601 102.277 105.678 integrate_four_center_bin 263 11.0 102.168 105.603 102.168 105.603 mp2_main 1 3.0 0.000 0.000 104.723 104.729 mp2_gpw_main 1 4.0 0.053 0.097 101.342 101.353 init_scf_loop 1 4.0 0.000 0.000 97.980 97.980 mp2_ri_gpw_compute_in 1 5.0 0.066 0.080 74.039 75.174 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 53.828 54.961 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.163 41.356 46.614 integrate_v_rspace 95 8.0 0.397 0.578 28.067 33.195 pw_transfer 2240 10.6 0.144 0.172 29.618 30.039 mp2_ri_gpw_compute_en 1 5.0 0.055 0.066 27.128 29.316 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.624 29.066 grid_integrate_task_list 95 9.0 23.232 28.554 23.232 28.554 fft_wrap_pw1pw2_100 730 12.4 1.303 1.471 26.267 26.759 ao_to_mo_and_store_B_mult_1 91 7.0 10.792 25.824 10.792 25.824 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.828 1.895 25.333 25.344 get_2c_integrals 1 6.0 0.000 0.000 20.129 20.152 compute_2c_integrals 1 7.0 0.003 0.003 19.111 19.123 compute_2c_integrals_loop_lm 1 8.0 0.002 0.008 18.654 18.943 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.848 18.652 18.943 fft3d_s 1823 13.4 18.487 18.893 18.500 18.906 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.814 18.814 calculate_wavefunction 91 8.0 2.012 2.042 9.624 9.856 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.588 8.808 9.725 potential_pw2rs 186 10.0 0.033 0.035 8.688 9.248 local_gemm 172 8.0 8.250 9.137 8.250 9.137 mp2_ri_gpw_compute_en_comm 22 7.0 0.495 0.518 8.319 8.817 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.173 8.542 calc_potential_gpw 182 9.5 0.002 0.002 7.906 8.086 collocate_single_gaussian 91 10.0 0.017 0.022 7.765 8.014 mp_sync 37 10.5 4.143 6.937 4.143 6.937 mp_sendrecv_dm3 2068 8.0 6.365 6.889 6.365 6.889 integrate_four_center_load 4 10.0 0.000 0.000 6.790 6.793 hfx_load_balance 1 11.0 0.000 0.000 6.790 6.793 mp2_ri_gpw_compute_en_ener 172 7.0 6.334 6.407 6.334 6.407 pw_gather_s 912 13.2 4.478 4.974 4.478 4.974 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.333367, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1494.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.587520E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.130 65.668 65.692 qs_mol_dyn_low 1 2.0 0.009 0.028 65.136 65.157 qs_forces 11 3.9 0.003 0.006 65.023 65.027 qs_energies 11 4.9 0.001 0.005 63.165 63.182 scf_env_do_scf 11 5.9 0.001 0.002 56.054 56.054 scf_env_do_scf_inner_loop 108 6.5 0.005 0.011 53.034 53.036 qs_scf_new_mos 108 7.5 0.000 0.001 39.273 39.594 qs_scf_loop_do_ot 108 8.5 0.000 0.001 39.273 39.593 dbcsr_multiply_generic 2286 12.5 0.095 0.100 37.145 37.676 ot_scf_mini 108 9.5 0.002 0.002 37.427 37.640 velocity_verlet 10 3.0 0.001 0.002 31.690 31.692 multiply_cannon 2286 13.5 0.196 0.208 27.549 29.332 multiply_cannon_loop 2286 14.5 1.826 1.931 26.329 28.097 ot_mini 108 10.5 0.001 0.001 21.822 22.072 qs_ot_get_derivative 108 11.5 0.001 0.001 18.661 18.838 mp_waitall_1 245248 16.5 10.423 16.539 10.423 16.539 multiply_cannon_metrocomm3 54864 15.5 0.072 0.078 6.479 13.585 multiply_cannon_multrec 54864 15.5 3.582 5.598 7.697 11.160 qs_ot_get_p 119 10.4 0.001 0.005 10.433 10.741 rebuild_ks_matrix 119 8.3 0.000 0.000 10.019 10.222 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 10.019 10.221 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.813 8.992 mp_sum_l 7287 12.8 6.290 8.129 6.290 8.129 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.557 7.027 qs_ot_p2m_diag 50 11.0 0.004 0.006 6.696 6.766 qs_rho_update_rho_low 119 7.7 0.001 0.001 6.296 6.456 calculate_rho_elec 119 8.7 0.011 0.017 6.295 6.455 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.155 6.265 sum_up_and_integrate 119 10.3 0.012 0.014 6.211 6.227 multiply_cannon_sync_h2d 54864 15.5 4.981 6.219 4.981 6.219 integrate_v_rspace 119 11.3 0.002 0.003 6.199 6.217 dbcsr_mm_accdrv_process 76910 16.1 1.840 2.880 4.028 5.761 cp_dbcsr_syevd 50 12.0 0.002 0.003 5.752 5.753 init_scf_run 11 5.9 0.000 0.001 5.513 5.514 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.513 5.514 cp_fm_diag_elpa 50 13.0 0.000 0.000 5.215 5.217 cp_fm_redistribute_end 50 14.0 2.634 5.127 2.663 5.137 cp_fm_diag_elpa_base 50 14.0 2.453 4.945 2.466 4.959 density_rs2pw 119 9.7 0.004 0.004 4.066 4.126 pw_transfer 1439 11.6 0.052 0.060 3.510 3.708 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 3.434 3.637 potential_pw2rs 119 12.3 0.004 0.004 3.453 3.559 multiply_cannon_metrocomm1 54864 15.5 0.058 0.063 2.087 3.522 fft3d_ps 1201 14.6 0.375 0.488 3.158 3.366 calculate_dm_sparse 119 9.5 0.000 0.001 3.121 3.273 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.051 3.245 apply_single 119 13.6 0.000 0.000 3.051 3.245 make_m2s 4572 13.5 0.055 0.057 3.032 3.153 make_images 4572 14.5 0.134 0.141 2.948 3.069 init_scf_loop 11 6.9 0.001 0.005 2.970 2.973 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.875 2.971 acc_transpose_blocks 54864 15.5 0.236 0.263 2.314 2.869 fft_wrap_pw1pw2_140 487 13.2 0.131 0.146 2.665 2.866 ot_diis_step 108 11.5 0.006 0.006 2.833 2.833 jit_kernel_multiply 13 15.8 2.121 2.784 2.121 2.784 calculate_first_density_matrix 1 7.0 0.001 0.003 2.759 2.764 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.710 2.713 wfi_extrapolate 11 7.9 0.001 0.001 2.657 2.657 transfer_rs2pw 487 10.6 0.005 0.006 2.410 2.572 mp_alltoall_d11v 2130 13.8 2.182 2.462 2.182 2.462 transfer_pw2rs 487 13.2 0.006 0.006 2.306 2.405 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.223 2.272 mp_alltoall_z22v 1201 16.6 2.062 2.229 2.062 2.229 mp_sum_d 4135 12.0 1.576 2.186 1.576 2.186 grid_integrate_task_list 119 12.3 1.971 2.105 1.971 2.105 make_images_sizes 4572 15.5 0.004 0.005 1.554 1.879 mp_alltoall_i44 4572 16.5 1.549 1.875 1.549 1.875 prepare_preconditioner 11 7.9 0.000 0.000 1.602 1.636 make_preconditioner 11 8.9 0.000 0.003 1.602 1.636 mp_waitany 12084 13.8 1.409 1.598 1.409 1.598 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.512 1.552 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.489 1.519 yz_to_x 249 15.8 0.026 0.034 1.341 1.501 acc_transpose_blocks_sync 164592 16.5 1.211 1.438 1.211 1.438 grid_collocate_task_list 119 9.7 1.354 1.427 1.354 1.427 arnoldi_extremal 119 11.4 0.001 0.003 1.185 1.319 arnoldi_normal_ev 119 12.4 0.002 0.004 1.184 1.316 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=65.692000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 487.407616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1052788. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.060 49.076 49.089 qs_mol_dyn_low 1 2.0 0.003 0.003 48.763 48.782 qs_forces 11 3.9 0.002 0.002 48.684 48.684 qs_energies 11 4.9 0.001 0.005 46.801 46.808 scf_env_do_scf 11 5.9 0.001 0.001 40.994 40.995 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 37.308 37.309 qs_scf_new_mos 108 7.5 0.001 0.001 25.525 25.741 qs_scf_loop_do_ot 108 8.5 0.001 0.001 25.524 25.741 dbcsr_multiply_generic 2286 12.5 0.105 0.123 24.823 25.631 ot_scf_mini 108 9.5 0.002 0.003 24.438 24.597 velocity_verlet 10 3.0 0.002 0.002 23.360 23.361 multiply_cannon 2286 13.5 0.213 0.222 17.711 20.341 multiply_cannon_loop 2286 14.5 1.201 1.267 16.080 18.913 ot_mini 108 10.5 0.001 0.001 14.402 14.641 mp_waitall_1 200699 16.5 7.665 12.925 7.665 12.925 qs_ot_get_derivative 108 11.5 0.001 0.001 11.786 11.949 multiply_cannon_metrocomm3 27432 15.5 0.071 0.075 4.479 10.125 multiply_cannon_multrec 27432 15.5 1.786 4.170 6.107 8.901 rebuild_ks_matrix 119 8.3 0.000 0.000 8.580 8.812 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 8.580 8.812 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.622 7.834 qs_ot_get_p 119 10.4 0.001 0.001 6.751 6.979 dbcsr_mm_accdrv_process 47894 16.0 3.496 5.659 4.238 6.305 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.424 5.481 calculate_rho_elec 119 8.7 0.021 0.024 5.424 5.480 sum_up_and_integrate 119 10.3 0.024 0.027 5.335 5.342 integrate_v_rspace 119 11.3 0.002 0.003 5.311 5.318 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.356 5.161 mp_sum_l 7287 12.8 2.905 4.950 2.905 4.950 qs_ot_p2m_diag 50 11.0 0.009 0.013 4.434 4.473 init_scf_run 11 5.9 0.000 0.001 4.458 4.459 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.458 4.459 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.067 4.300 apply_single 119 13.6 0.000 0.000 3.067 4.300 make_m2s 4572 13.5 0.053 0.055 3.783 4.140 make_images 4572 14.5 0.205 0.242 3.694 4.048 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.949 3.950 density_rs2pw 119 9.7 0.004 0.004 3.662 3.724 init_scf_loop 11 6.9 0.001 0.008 3.643 3.644 cp_fm_diag_elpa 50 13.0 0.000 0.000 3.303 3.305 cp_fm_redistribute_end 50 14.0 1.663 3.229 1.674 3.234 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 3.088 3.172 cp_fm_diag_elpa_base 50 14.0 1.509 3.059 1.545 3.110 potential_pw2rs 119 12.3 0.006 0.006 2.981 3.043 pw_transfer 1439 11.6 0.065 0.068 2.599 2.658 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.508 2.568 transfer_rs2pw 487 10.6 0.005 0.005 2.424 2.547 prepare_preconditioner 11 7.9 0.000 0.000 2.510 2.536 make_preconditioner 11 8.9 0.000 0.002 2.510 2.536 ot_diis_step 108 11.5 0.011 0.011 2.507 2.508 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.382 2.442 calculate_first_density_matrix 1 7.0 0.000 0.002 2.391 2.394 calculate_dm_sparse 119 9.5 0.000 0.001 2.257 2.339 make_images_data 4572 15.5 0.047 0.054 1.621 2.331 transfer_pw2rs 487 13.2 0.004 0.005 2.174 2.224 fft3d_ps 1201 14.6 0.522 0.577 2.147 2.208 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.145 2.148 multiply_cannon_sync_h2d 27432 15.5 1.576 2.139 1.576 2.139 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.431 2.101 mp_alltoall_d11v 2130 13.8 1.775 2.017 1.775 2.017 wfi_extrapolate 11 7.9 0.001 0.001 1.972 1.972 acc_transpose_blocks 27432 15.5 0.118 0.125 1.627 1.963 grid_integrate_task_list 119 12.3 1.821 1.959 1.821 1.959 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.784 1.850 fft_wrap_pw1pw2_140 487 13.2 0.157 0.165 1.655 1.713 make_images_sizes 4572 15.5 0.005 0.005 1.254 1.666 mp_alltoall_i44 4572 16.5 1.250 1.662 1.250 1.662 mp_sendrecv_dv 16779 12.7 1.599 1.660 1.599 1.660 mp_allgather_i34 2286 14.5 1.047 1.652 1.047 1.652 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.464 1.499 jit_kernel_multiply 8 16.4 0.683 1.468 0.683 1.468 grid_collocate_task_list 119 9.7 1.291 1.354 1.291 1.354 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.313 1.326 mp_alltoall_z22v 1201 16.6 1.175 1.315 1.175 1.315 cp_fm_cholesky_invert 11 10.9 1.277 1.286 1.277 1.286 mp_sum_d 4135 12.0 0.820 1.265 0.820 1.265 dbcsr_complete_redistribute 329 12.2 0.077 0.097 1.050 1.131 transfer_rs2pw_50 119 11.7 0.183 0.194 0.975 1.108 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.030 1.051 transfer_pw2rs_50 119 14.3 0.178 0.191 0.910 1.012 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.988 0.988 arnoldi_extremal 119 11.4 0.002 0.002 0.865 0.988 arnoldi_normal_ev 119 12.4 0.002 0.003 0.863 0.986 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=49.089000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.192262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.601024E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 42.384 42.386 qs_mol_dyn_low 1 2.0 0.013 0.015 42.119 42.129 qs_forces 11 3.9 0.002 0.003 42.046 42.056 qs_energies 11 4.9 0.001 0.001 40.265 40.275 scf_env_do_scf 11 5.9 0.000 0.001 34.559 34.559 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.933 30.934 dbcsr_multiply_generic 2286 12.5 0.099 0.102 20.191 20.644 qs_scf_new_mos 108 7.5 0.001 0.001 20.405 20.418 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.404 20.417 velocity_verlet 10 3.0 0.001 0.002 19.852 19.853 ot_scf_mini 108 9.5 0.002 0.002 19.441 19.455 multiply_cannon 2286 13.5 0.195 0.201 14.841 16.165 multiply_cannon_loop 2286 14.5 0.863 0.907 13.654 15.122 ot_mini 108 10.5 0.001 0.001 11.238 11.265 qs_ot_get_derivative 108 11.5 0.001 0.001 9.445 9.455 rebuild_ks_matrix 119 8.3 0.000 0.000 7.630 7.768 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.629 7.768 multiply_cannon_multrec 18288 15.5 1.862 2.887 7.205 7.543 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.765 6.892 mp_waitall_1 158411 16.6 4.607 6.419 4.607 6.419 dbcsr_mm_accdrv_process 38222 16.0 5.167 5.971 5.251 6.039 qs_ot_get_p 119 10.4 0.001 0.001 5.559 5.595 sum_up_and_integrate 119 10.3 0.030 0.031 5.038 5.042 integrate_v_rspace 119 11.3 0.003 0.003 5.008 5.015 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.920 4.947 calculate_rho_elec 119 8.7 0.031 0.031 4.920 4.947 init_scf_run 11 5.9 0.000 0.001 4.406 4.406 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.405 4.406 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.389 4.051 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.793 3.789 qs_ot_p2m_diag 50 11.0 0.012 0.013 3.723 3.731 init_scf_loop 11 6.9 0.000 0.000 3.592 3.593 density_rs2pw 119 9.7 0.004 0.004 3.355 3.446 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.333 3.334 make_m2s 4572 13.5 0.045 0.046 2.904 3.250 make_images 4572 14.5 0.193 0.203 2.818 3.164 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.827 2.837 cp_fm_diag_elpa_base 50 14.0 2.790 2.813 2.824 2.834 potential_pw2rs 119 12.3 0.007 0.008 2.733 2.767 calculate_first_density_matrix 1 7.0 0.000 0.000 2.652 2.652 prepare_preconditioner 11 7.9 0.000 0.000 2.632 2.635 make_preconditioner 11 8.9 0.000 0.000 2.632 2.635 pw_transfer 1439 11.6 0.065 0.068 2.505 2.575 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.448 2.542 mp_sum_l 7287 12.8 2.059 2.524 2.059 2.524 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.412 2.480 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.463 2.473 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.158 2.441 apply_single 119 13.6 0.000 0.000 2.158 2.441 transfer_rs2pw 487 10.6 0.005 0.005 2.156 2.266 calculate_dm_sparse 119 9.5 0.000 0.000 2.209 2.223 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.125 2.127 fft3d_ps 1201 14.6 0.533 0.552 1.984 2.058 transfer_pw2rs 487 13.2 0.004 0.004 1.950 1.989 acc_transpose_blocks 18288 15.5 0.083 0.085 1.826 1.919 grid_integrate_task_list 119 12.3 1.773 1.917 1.773 1.917 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.847 1.884 make_images_data 4572 15.5 0.048 0.052 1.261 1.723 wfi_extrapolate 11 7.9 0.001 0.001 1.683 1.683 fft_wrap_pw1pw2_140 487 13.2 0.208 0.215 1.632 1.682 ot_diis_step 108 11.5 0.012 0.012 1.681 1.681 mp_alltoall_d11v 2130 13.8 1.214 1.456 1.214 1.456 mp_sendrecv_dv 11067 12.7 1.381 1.424 1.381 1.424 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.374 1.396 hybrid_alltoall_any 4725 16.4 0.058 0.115 1.061 1.358 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.260 1.349 grid_collocate_task_list 119 9.7 1.235 1.328 1.235 1.328 mp_alltoall_z22v 1201 16.6 1.206 1.286 1.206 1.286 cp_fm_cholesky_invert 11 10.9 1.267 1.276 1.267 1.276 make_images_sizes 4572 15.5 0.005 0.005 0.886 1.225 mp_alltoall_i44 4572 16.5 0.881 1.220 0.881 1.220 mp_allgather_i34 2286 14.5 0.636 1.129 0.636 1.129 multiply_cannon_sync_h2d 18288 15.5 0.956 1.114 0.956 1.114 acc_transpose_blocks_kernels 18288 16.5 0.219 0.228 0.982 0.993 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.977 0.987 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.943 0.954 dbcsr_complete_redistribute 329 12.2 0.091 0.101 0.826 0.947 transfer_rs2pw_50 119 11.7 0.155 0.162 0.795 0.919 transfer_pw2rs_50 119 14.3 0.144 0.153 0.748 0.852 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=42.386000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.909091, yerr=1.311110 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 556.371968E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.084 39.310 39.311 qs_mol_dyn_low 1 2.0 0.003 0.003 39.022 39.030 qs_forces 11 3.9 0.002 0.003 38.959 38.960 qs_energies 11 4.9 0.001 0.006 37.207 37.212 scf_env_do_scf 11 5.9 0.001 0.001 32.022 32.023 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 28.505 28.505 dbcsr_multiply_generic 2286 12.5 0.099 0.103 20.713 20.836 qs_scf_new_mos 108 7.5 0.001 0.001 19.583 19.647 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.582 19.646 velocity_verlet 10 3.0 0.002 0.002 19.518 19.520 ot_scf_mini 108 9.5 0.002 0.003 18.518 18.578 multiply_cannon 2286 13.5 0.219 0.229 16.279 16.831 multiply_cannon_loop 2286 14.5 1.537 1.621 15.148 15.492 ot_mini 108 10.5 0.001 0.001 11.008 11.078 multiply_cannon_multrec 27432 15.5 2.458 3.158 9.005 9.287 qs_ot_get_derivative 108 11.5 0.001 0.001 9.080 9.140 dbcsr_mm_accdrv_process 47916 15.9 6.120 7.747 6.441 7.809 rebuild_ks_matrix 119 8.3 0.000 0.000 6.783 6.839 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.782 6.838 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.035 6.085 qs_ot_get_p 119 10.4 0.001 0.001 4.543 4.618 sum_up_and_integrate 119 10.3 0.035 0.037 3.870 3.880 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.810 3.846 calculate_rho_elec 119 8.7 0.040 0.046 3.810 3.846 integrate_v_rspace 119 11.3 0.003 0.003 3.835 3.846 init_scf_run 11 5.9 0.000 0.001 3.764 3.764 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.764 3.764 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.316 3.760 init_scf_loop 11 6.9 0.001 0.003 3.489 3.489 make_m2s 4572 13.5 0.055 0.057 2.757 2.875 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.840 2.850 make_images 4572 14.5 0.272 0.333 2.647 2.763 mp_waitall_1 137007 16.6 2.138 2.713 2.138 2.713 prepare_preconditioner 11 7.9 0.000 0.000 2.622 2.630 make_preconditioner 11 8.9 0.000 0.002 2.622 2.630 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.198 2.626 apply_single 119 13.6 0.000 0.000 2.197 2.626 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.590 2.621 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.219 2.549 acc_transpose_blocks 27432 15.5 0.123 0.127 2.436 2.521 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.395 2.396 density_rs2pw 119 9.7 0.004 0.004 2.236 2.343 calculate_first_density_matrix 1 7.0 0.000 0.002 2.323 2.325 calculate_dm_sparse 119 9.5 0.000 0.000 2.171 2.229 pw_transfer 1439 11.6 0.065 0.069 2.186 2.226 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.094 2.138 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.010 2.019 cp_fm_diag_elpa_base 50 14.0 1.973 1.991 2.007 2.016 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.913 1.915 grid_integrate_task_list 119 12.3 1.828 1.910 1.828 1.910 ot_diis_step 108 11.5 0.012 0.012 1.888 1.889 mp_sum_l 7287 12.8 1.285 1.862 1.285 1.862 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.669 1.683 fft_wrap_pw1pw2_140 487 13.2 0.245 0.258 1.638 1.681 fft3d_ps 1201 14.6 0.555 0.604 1.613 1.648 potential_pw2rs 119 12.3 0.009 0.009 1.625 1.638 acc_transpose_blocks_sync 82296 16.5 1.453 1.530 1.453 1.530 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.375 1.389 wfi_extrapolate 11 7.9 0.001 0.001 1.386 1.386 transfer_rs2pw 487 10.6 0.004 0.005 1.242 1.371 grid_collocate_task_list 119 9.7 1.248 1.324 1.248 1.324 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.243 1.252 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.690 1.231 dbcsr_complete_redistribute 329 12.2 0.145 0.198 0.914 1.186 make_images_data 4572 15.5 0.047 0.052 1.024 1.181 cp_fm_upper_to_full 72 14.2 0.814 1.166 0.814 1.166 mp_alltoall_d11v 2130 13.8 0.931 1.148 0.931 1.148 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.126 1.127 hybrid_alltoall_any 4725 16.4 0.065 0.154 0.890 1.054 transfer_pw2rs 487 13.2 0.004 0.004 0.983 0.997 mp_alltoall_z22v 1201 16.6 0.941 0.979 0.941 0.979 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.667 0.932 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.799 0.874 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.845 0.851 acc_transpose_blocks_kernels 27432 16.5 0.272 0.279 0.830 0.836 cp_fm_cholesky_invert 11 10.9 0.785 0.789 0.785 0.789 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.311000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.818182, yerr=3.325335 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 611.262464E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.049 38.396 38.400 qs_mol_dyn_low 1 2.0 0.009 0.018 37.980 38.026 qs_forces 11 3.9 0.002 0.002 37.746 37.755 qs_energies 11 4.9 0.001 0.001 35.859 35.870 scf_env_do_scf 11 5.9 0.001 0.012 29.950 29.950 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.507 26.508 velocity_verlet 10 3.0 0.002 0.002 19.189 19.203 qs_scf_new_mos 108 7.5 0.001 0.001 16.529 16.570 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.529 16.570 dbcsr_multiply_generic 2286 12.5 0.092 0.095 16.233 16.378 ot_scf_mini 108 9.5 0.002 0.002 15.655 15.679 multiply_cannon 2286 13.5 0.226 0.231 11.945 12.883 multiply_cannon_loop 2286 14.5 0.641 0.672 10.730 11.061 ot_mini 108 10.5 0.001 0.001 8.154 8.181 rebuild_ks_matrix 119 8.3 0.000 0.000 7.222 7.262 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.221 7.262 qs_ot_get_derivative 108 11.5 0.001 0.001 6.665 6.689 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.466 6.502 multiply_cannon_multrec 9144 15.5 1.782 2.001 6.227 6.442 qs_ot_get_p 119 10.4 0.001 0.001 5.199 5.228 sum_up_and_integrate 119 10.3 0.037 0.041 4.611 4.617 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.572 4.582 calculate_rho_elec 119 8.7 0.060 0.061 4.572 4.581 integrate_v_rspace 119 11.3 0.003 0.003 4.574 4.580 dbcsr_mm_accdrv_process 12550 15.8 3.713 4.312 4.330 4.404 init_scf_run 11 5.9 0.000 0.001 4.294 4.294 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.294 4.294 mp_waitall_1 115863 16.7 3.366 3.989 3.366 3.989 init_scf_loop 11 6.9 0.000 0.000 3.391 3.393 qs_ot_p2m_diag 50 11.0 0.022 0.023 3.387 3.393 make_m2s 4572 13.5 0.035 0.036 2.959 3.140 make_images 4572 14.5 0.269 0.301 2.869 3.051 cp_dbcsr_syevd 50 12.0 0.003 0.003 3.048 3.050 density_rs2pw 119 9.7 0.003 0.004 2.811 2.898 calculate_first_density_matrix 1 7.0 0.000 0.000 2.679 2.680 pw_transfer 1439 11.6 0.065 0.068 2.569 2.600 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.551 2.558 cp_fm_diag_elpa_base 50 14.0 2.512 2.537 2.547 2.555 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.476 2.509 prepare_preconditioner 11 7.9 0.000 0.000 2.483 2.488 make_preconditioner 11 8.9 0.000 0.000 2.483 2.488 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.325 2.373 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.302 2.321 potential_pw2rs 119 12.3 0.010 0.011 2.235 2.254 calculate_dm_sparse 119 9.5 0.000 0.001 2.030 2.056 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.030 2.032 grid_integrate_task_list 119 12.3 1.935 2.016 1.935 2.016 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.923 1.934 fft3d_ps 1201 14.6 0.562 0.572 1.892 1.921 fft_wrap_pw1pw2_140 487 13.2 0.321 0.331 1.835 1.867 acc_transpose_blocks 9144 15.5 0.043 0.044 1.740 1.790 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.774 1.785 make_images_data 4572 15.5 0.042 0.046 1.338 1.738 transfer_rs2pw 487 10.6 0.004 0.004 1.605 1.691 hybrid_alltoall_any 4725 16.4 0.065 0.175 1.215 1.677 wfi_extrapolate 11 7.9 0.001 0.001 1.546 1.546 transfer_pw2rs 487 13.2 0.003 0.003 1.440 1.457 ot_diis_step 108 11.5 0.013 0.013 1.456 1.456 grid_collocate_task_list 119 9.7 1.354 1.451 1.354 1.451 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.345 1.396 apply_single 119 13.6 0.000 0.000 1.345 1.396 multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.963 1.338 mp_alltoall_d11v 2130 13.8 1.226 1.328 1.226 1.328 cp_fm_cholesky_invert 11 10.9 1.310 1.315 1.310 1.315 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.285 1.292 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.268 1.277 mp_alltoall_z22v 1201 16.6 1.202 1.247 1.202 1.247 make_images_sizes 4572 15.5 0.005 0.005 0.840 1.240 mp_alltoall_i44 4572 16.5 0.835 1.235 0.835 1.235 mp_allgather_i34 2286 14.5 0.524 1.196 0.524 1.196 mp_sum_l 7287 12.8 0.889 1.145 0.889 1.145 jit_kernel_multiply 6 15.5 0.577 1.115 0.577 1.115 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.077 1.088 arnoldi_extremal 119 11.4 0.002 0.002 0.965 0.991 arnoldi_normal_ev 119 12.4 0.002 0.002 0.963 0.990 acc_transpose_blocks_kernels 9144 16.5 0.119 0.122 0.968 0.971 mp_sendrecv_dv 5355 12.7 0.942 0.962 0.942 0.962 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.927 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.889 0.894 dbcsr_complete_redistribute 329 12.2 0.158 0.165 0.842 0.882 jit_kernel_transpose 5 15.6 0.850 0.852 0.850 0.852 qs_env_update_s_mstruct 11 6.9 0.003 0.006 0.719 0.771 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=38.400000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=579.363636, yerr=5.398194 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 767.250432E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.049 54.005 54.009 qs_mol_dyn_low 1 2.0 0.018 0.032 53.726 53.747 qs_forces 11 3.9 0.002 0.002 53.641 53.656 qs_energies 11 4.9 0.001 0.001 51.418 51.441 scf_env_do_scf 11 5.9 0.001 0.001 44.745 44.745 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 34.432 34.434 velocity_verlet 10 3.0 0.002 0.002 31.264 31.270 dbcsr_multiply_generic 2286 12.5 0.101 0.103 22.531 23.044 qs_scf_new_mos 108 7.5 0.001 0.001 22.650 22.762 qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.649 22.762 ot_scf_mini 108 9.5 0.002 0.002 21.294 21.416 multiply_cannon 2286 13.5 0.301 0.305 16.278 17.925 multiply_cannon_loop 2286 14.5 0.876 0.888 14.802 16.441 ot_mini 108 10.5 0.001 0.001 12.526 12.700 init_scf_loop 11 6.9 0.000 0.000 10.240 10.243 qs_ot_get_derivative 108 11.5 0.001 0.001 9.961 10.069 prepare_preconditioner 11 7.9 0.000 0.000 9.110 9.130 make_preconditioner 11 8.9 0.000 0.000 9.110 9.130 multiply_cannon_multrec 9144 15.5 3.429 4.870 8.827 8.976 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.613 8.969 rebuild_ks_matrix 119 8.3 0.000 0.000 8.561 8.792 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 8.561 8.791 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.696 7.906 mp_waitall_1 94719 16.7 4.467 6.718 4.467 6.718 dbcsr_mm_accdrv_process 12550 15.8 4.460 5.922 5.251 6.549 qs_ot_get_p 119 10.4 0.001 0.001 5.323 5.509 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.243 5.253 calculate_rho_elec 119 8.7 0.118 0.121 5.243 5.252 sum_up_and_integrate 119 10.3 0.064 0.066 4.834 4.839 integrate_v_rspace 119 11.3 0.003 0.003 4.769 4.775 cp_fm_upper_to_full 72 14.2 3.194 4.602 3.194 4.602 init_scf_run 11 5.9 0.000 0.001 4.346 4.346 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.345 4.346 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.694 4.104 make_m2s 4572 13.5 0.039 0.039 3.752 3.933 make_images 4572 14.5 0.353 0.384 3.631 3.812 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 2.207 3.799 pw_transfer 1439 11.6 0.068 0.069 3.436 3.458 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.338 3.359 qs_ot_p2m_diag 50 11.0 0.043 0.044 3.290 3.299 cp_fm_cholesky_invert 11 10.9 3.275 3.284 3.275 3.284 dbcsr_complete_redistribute 329 12.2 0.277 0.284 2.401 3.278 density_rs2pw 119 9.7 0.003 0.004 3.081 3.095 mp_sum_l 7287 12.8 1.959 3.069 1.959 3.069 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.867 2.871 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.530 2.726 apply_single 119 13.6 0.000 0.000 2.530 2.726 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.859 2.726 fft_wrap_pw1pw2_140 487 13.2 0.576 0.579 2.653 2.673 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.568 2.621 mp_alltoall_i22 627 13.8 1.554 2.529 1.554 2.529 calculate_dm_sparse 119 9.5 0.000 0.000 2.445 2.464 ot_diis_step 108 11.5 0.014 0.015 2.457 2.459 fft3d_ps 1201 14.6 0.598 0.608 2.435 2.454 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.416 2.416 cp_fm_diag_elpa_base 50 14.0 2.258 2.318 2.413 2.414 make_images_data 4572 15.5 0.046 0.049 1.767 2.373 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.492 2.339 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.667 2.330 calculate_first_density_matrix 1 7.0 0.000 0.000 2.199 2.201 grid_integrate_task_list 119 12.3 2.171 2.190 2.171 2.190 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.113 2.115 potential_pw2rs 119 12.3 0.014 0.014 2.078 2.088 wfi_extrapolate 11 7.9 0.001 0.001 2.074 2.075 qs_energies_init_hamiltonians 11 5.9 0.014 0.014 1.859 1.875 acc_transpose_blocks 9144 15.5 0.045 0.046 1.829 1.846 mp_alltoall_d11v 2130 13.8 1.750 1.778 1.750 1.778 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.657 1.738 mp_alltoall_z22v 1201 16.6 1.699 1.732 1.699 1.732 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.587 1.646 grid_collocate_task_list 119 9.7 1.585 1.592 1.585 1.592 transfer_rs2pw 487 10.6 0.005 0.005 1.344 1.391 make_images_sizes 4572 15.5 0.005 0.005 0.876 1.333 mp_alltoall_i44 4572 16.5 0.871 1.328 0.871 1.328 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.282 1.295 qs_env_update_s_mstruct 11 6.9 0.021 0.024 1.178 1.204 copy_dbcsr_to_fm 153 11.3 0.002 0.002 1.075 1.161 acc_transpose_blocks_sync 27432 16.5 1.112 1.130 1.112 1.130 transfer_pw2rs 487 13.2 0.003 0.004 1.109 1.120 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.085 1.105 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=54.009000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=722.454545, yerr=12.346244 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 501.280768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 465454. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.064 99.191 99.192 qs_mol_dyn_low 1 2.0 0.006 0.022 98.544 98.554 qs_forces 11 3.9 0.003 0.003 98.387 98.388 qs_energies 11 4.9 0.001 0.001 95.218 95.237 scf_env_do_scf 11 5.9 0.000 0.001 85.369 85.371 scf_env_do_scf_inner_loop 99 6.5 0.005 0.016 78.189 78.190 qs_scf_new_mos 99 7.5 0.000 0.001 56.757 56.894 qs_scf_loop_do_ot 99 8.5 0.000 0.001 56.756 56.894 dbcsr_multiply_generic 2055 12.4 0.109 0.110 54.731 54.985 ot_scf_mini 99 9.5 0.002 0.002 54.075 54.202 velocity_verlet 10 3.0 0.004 0.006 48.523 48.525 multiply_cannon 2055 13.4 0.186 0.191 43.781 44.841 multiply_cannon_loop 2055 14.4 1.794 1.834 42.247 43.106 ot_mini 99 10.5 0.001 0.001 29.149 29.249 qs_ot_get_derivative 99 11.5 0.001 0.001 22.188 22.275 multiply_cannon_multrec 49320 15.4 11.225 12.067 17.252 17.938 rebuild_ks_matrix 110 8.3 0.000 0.000 17.139 17.236 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.023 17.138 17.235 qs_ot_get_p 110 10.4 0.001 0.001 15.864 15.963 qs_ks_update_qs_env 110 7.6 0.001 0.001 15.125 15.211 mp_waitall_1 220248 16.4 13.636 14.665 13.636 14.665 qs_ot_p2m_diag 48 11.0 0.012 0.018 11.479 11.525 cp_dbcsr_syevd 48 12.0 0.002 0.003 10.271 10.273 multiply_cannon_sync_h2d 49320 15.4 9.345 10.007 9.345 10.007 cp_fm_diag_elpa 48 13.0 0.000 0.000 9.127 9.150 cp_fm_diag_elpa_base 48 14.0 9.088 9.117 9.123 9.146 sum_up_and_integrate 110 10.3 0.036 0.042 9.108 9.123 integrate_v_rspace 110 11.3 0.003 0.004 9.072 9.095 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.732 8.844 calculate_rho_elec 110 8.6 0.021 0.025 8.731 8.844 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.922 8.499 multiply_cannon_metrocomm3 49320 15.4 0.082 0.086 6.836 8.145 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.385 7.863 apply_single 110 13.6 0.000 0.000 7.385 7.863 init_scf_run 11 5.9 0.000 0.001 7.566 7.567 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.566 7.566 init_scf_loop 11 6.9 0.000 0.000 7.131 7.133 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.754 6.804 ot_diis_step 99 11.5 0.005 0.006 6.731 6.731 dbcsr_mm_accdrv_process 87628 16.1 3.050 3.160 5.898 6.230 mp_sum_l 6594 12.7 4.924 5.913 4.924 5.913 density_rs2pw 110 9.6 0.004 0.005 5.670 5.860 make_m2s 4110 13.4 0.062 0.066 5.609 5.794 make_images 4110 14.4 0.177 0.190 5.509 5.695 pw_transfer 1331 11.6 0.056 0.065 4.994 5.201 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.905 5.114 multiply_cannon_metrocomm1 49320 15.4 0.068 0.072 3.097 4.853 prepare_preconditioner 11 7.9 0.000 0.000 4.660 4.681 make_preconditioner 11 8.9 0.000 0.000 4.660 4.681 potential_pw2rs 110 12.3 0.006 0.007 4.531 4.664 wfi_extrapolate 11 7.9 0.001 0.001 4.634 4.634 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.412 4.467 fft3d_ps 1111 14.6 0.791 0.898 4.213 4.392 calculate_dm_sparse 110 9.5 0.001 0.001 4.071 4.164 fft_wrap_pw1pw2_140 451 13.1 0.377 0.421 3.849 4.064 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.645 3.723 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.716 3.720 transfer_rs2pw 451 10.6 0.005 0.006 3.257 3.477 grid_integrate_task_list 110 12.3 3.172 3.458 3.172 3.458 mp_alltoall_d11v 2046 13.8 2.756 3.453 2.756 3.453 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.221 3.260 transfer_pw2rs 451 13.1 0.006 0.007 3.124 3.256 mp_alltoall_z22v 1111 16.6 2.856 3.148 2.856 3.148 calculate_first_density_matrix 1 7.0 0.000 0.001 2.803 2.810 acc_transpose_blocks 49320 15.4 0.221 0.229 2.593 2.655 make_images_data 4110 15.4 0.043 0.047 2.340 2.642 jit_kernel_multiply 13 15.9 2.563 2.600 2.563 2.600 cp_fm_cholesky_invert 11 10.9 2.517 2.522 2.517 2.522 hybrid_alltoall_any 4261 16.3 0.083 0.485 1.975 2.344 mp_waitany 14300 13.8 2.027 2.326 2.027 2.326 grid_collocate_task_list 110 9.6 2.162 2.291 2.162 2.291 make_images_sizes 4110 15.4 0.004 0.004 1.719 2.244 mp_alltoall_i44 4110 16.4 1.715 2.240 1.715 2.240 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.152 2.166 mp_sum_d 3889 11.9 1.584 2.145 1.584 2.145 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=99.192000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=3.098920 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 590.716928E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2792397. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.038 80.069 80.071 qs_mol_dyn_low 1 2.0 0.006 0.023 79.679 79.690 qs_forces 11 3.9 0.003 0.005 79.436 79.438 qs_energies 11 4.9 0.001 0.001 75.916 75.921 scf_env_do_scf 11 5.9 0.000 0.001 66.670 66.673 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 57.521 57.522 dbcsr_multiply_generic 2055 12.4 0.115 0.119 40.386 40.583 velocity_verlet 10 3.0 0.004 0.005 40.093 40.096 qs_scf_new_mos 99 7.5 0.001 0.001 38.511 38.676 qs_scf_loop_do_ot 99 8.5 0.001 0.001 38.510 38.675 ot_scf_mini 99 9.5 0.003 0.004 36.768 36.920 multiply_cannon 2055 13.4 0.225 0.246 32.218 33.429 multiply_cannon_loop 2055 14.4 1.168 1.203 30.567 31.321 ot_mini 99 10.5 0.001 0.001 20.126 20.285 multiply_cannon_multrec 24660 15.4 6.970 8.818 14.259 15.980 rebuild_ks_matrix 110 8.3 0.000 0.001 15.292 15.397 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 15.292 15.396 qs_ot_get_derivative 99 11.5 0.001 0.001 14.173 14.326 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.528 13.623 mp_waitall_1 176588 16.5 9.176 11.650 9.176 11.650 qs_ot_get_p 110 10.4 0.001 0.001 9.671 9.865 init_scf_loop 11 6.9 0.000 0.000 9.096 9.097 sum_up_and_integrate 110 10.3 0.052 0.059 7.903 7.918 integrate_v_rspace 110 11.3 0.002 0.003 7.851 7.865 multiply_cannon_metrocomm3 24660 15.4 0.072 0.073 5.279 7.745 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.649 7.662 calculate_rho_elec 110 8.6 0.039 0.047 7.649 7.662 dbcsr_mm_accdrv_process 52282 16.1 5.613 6.582 7.119 7.434 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.623 7.304 apply_single 110 13.6 0.000 0.001 6.622 7.304 multiply_cannon_sync_h2d 24660 15.4 6.407 7.296 6.407 7.296 qs_ot_p2m_diag 48 11.0 0.028 0.044 7.145 7.169 prepare_preconditioner 11 7.9 0.000 0.000 6.935 6.961 make_preconditioner 11 8.9 0.000 0.000 6.935 6.961 init_scf_run 11 5.9 0.000 0.001 6.681 6.681 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.680 6.681 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.480 6.670 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.576 6.577 make_m2s 4110 13.4 0.058 0.061 5.477 5.991 ot_diis_step 99 11.5 0.010 0.010 5.897 5.898 make_images 4110 14.4 0.404 0.455 5.367 5.877 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.066 5.788 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.704 5.715 cp_fm_diag_elpa_base 48 14.0 5.635 5.674 5.701 5.711 density_rs2pw 110 9.6 0.004 0.005 4.837 5.073 pw_transfer 1331 11.6 0.067 0.073 4.604 4.845 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.497 4.740 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.994 4.078 fft3d_ps 1111 14.6 1.115 1.353 3.602 3.864 wfi_extrapolate 11 7.9 0.001 0.001 3.845 3.845 potential_pw2rs 110 12.3 0.008 0.009 3.634 3.731 fft_wrap_pw1pw2_140 451 13.1 0.451 0.467 3.330 3.573 make_images_data 4110 15.4 0.049 0.053 2.829 3.453 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.003 3.445 3.447 cp_fm_cholesky_invert 11 10.9 3.423 3.433 3.423 3.433 grid_integrate_task_list 110 12.3 3.138 3.359 3.138 3.359 hybrid_alltoall_any 4261 16.3 0.106 0.457 2.403 3.315 calculate_dm_sparse 110 9.5 0.001 0.001 3.130 3.162 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.035 3.069 transfer_rs2pw 451 10.6 0.006 0.008 2.651 2.885 mp_sum_l 6594 12.7 2.081 2.868 2.081 2.868 calculate_first_density_matrix 1 7.0 0.000 0.001 2.715 2.716 mp_alltoall_d11v 2046 13.8 2.168 2.669 2.168 2.669 grid_collocate_task_list 110 9.6 2.170 2.336 2.170 2.336 transfer_pw2rs 451 13.1 0.005 0.006 2.244 2.320 jit_kernel_multiply 11 16.3 1.138 2.299 1.138 2.299 mp_alltoall_z22v 1111 16.6 2.112 2.295 2.112 2.295 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.133 2.155 mp_allgather_i34 2055 14.4 0.959 2.095 0.959 2.095 acc_transpose_blocks 24660 15.4 0.119 0.122 2.026 2.061 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.968 1.970 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.926 1.936 cp_fm_cholesky_decompose 22 10.9 1.819 1.825 1.819 1.825 multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.754 1.723 dbcsr_complete_redistribute 325 12.2 0.258 0.318 1.440 1.722 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.642 1.652 mp_waitany 10164 13.8 1.466 1.646 1.466 1.646 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=80.071000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.363636, yerr=5.347433 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 668.405760E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.038 64.931 64.931 qs_mol_dyn_low 1 2.0 0.003 0.004 64.580 64.591 qs_forces 11 3.9 0.003 0.003 59.936 59.937 qs_energies 11 4.9 0.001 0.001 56.725 56.729 scf_env_do_scf 11 5.9 0.000 0.001 48.774 48.774 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 40.253 40.253 velocity_verlet 10 3.0 0.002 0.002 37.093 37.238 dbcsr_multiply_generic 2055 12.4 0.105 0.110 28.798 29.044 qs_scf_new_mos 99 7.5 0.001 0.001 25.519 25.610 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.519 25.610 ot_scf_mini 99 9.5 0.002 0.002 24.265 24.374 multiply_cannon 2055 13.4 0.213 0.223 22.529 23.682 multiply_cannon_loop 2055 14.4 0.814 0.843 21.337 22.250 ot_mini 99 10.5 0.001 0.001 13.802 13.912 rebuild_ks_matrix 110 8.3 0.000 0.000 12.191 12.311 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.191 12.310 multiply_cannon_multrec 16440 15.4 3.711 5.091 9.899 11.193 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.723 10.824 mp_waitall_1 139946 16.5 6.828 9.873 6.828 9.873 qs_ot_get_derivative 99 11.5 0.001 0.001 9.383 9.492 init_scf_loop 11 6.9 0.000 0.000 8.485 8.486 multiply_cannon_metrocomm3 16440 15.4 0.045 0.048 4.257 7.126 prepare_preconditioner 11 7.9 0.000 0.000 6.731 6.746 make_preconditioner 11 8.9 0.000 0.000 6.731 6.746 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.065 6.412 sum_up_and_integrate 110 10.3 0.061 0.062 6.344 6.360 integrate_v_rspace 110 11.3 0.003 0.003 6.284 6.300 dbcsr_mm_accdrv_process 34862 16.1 5.303 5.678 6.030 6.152 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.812 5.820 calculate_rho_elec 110 8.6 0.058 0.059 5.812 5.819 qs_ot_get_p 110 10.4 0.001 0.001 5.621 5.771 init_scf_run 11 5.9 0.000 0.001 5.548 5.548 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.548 5.548 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.869 5.373 apply_single 110 13.6 0.000 0.000 4.869 5.373 mp_sum_dm 438 4.9 4.525 4.684 4.525 4.684 md_output 10 3.0 0.000 0.000 0.148 4.631 md_write_output 11 3.9 0.145 4.607 0.146 4.631 update_particle_set 20 4.0 0.000 0.000 4.482 4.627 make_m2s 4110 13.4 0.050 0.053 4.233 4.603 make_images 4110 14.4 0.398 0.521 4.118 4.487 ot_diis_step 99 11.5 0.011 0.011 4.389 4.390 multiply_cannon_sync_h2d 16440 15.4 3.283 4.087 3.283 4.087 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.956 3.959 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.258 3.847 pw_transfer 1331 11.6 0.065 0.073 3.636 3.650 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.576 3.577 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.530 3.547 grid_integrate_task_list 110 12.3 3.195 3.396 3.195 3.396 density_rs2pw 110 9.6 0.004 0.005 3.031 3.208 fft_wrap_pw1pw2_140 451 13.1 0.578 0.584 3.029 3.049 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.025 3.035 cp_fm_diag_elpa_base 48 14.0 2.957 2.988 3.023 3.033 wfi_extrapolate 11 7.9 0.001 0.001 2.982 2.982 hybrid_alltoall_any 4261 16.3 0.109 0.382 2.098 2.789 make_images_data 4110 15.4 0.046 0.051 2.327 2.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.783 2.785 cp_fm_cholesky_invert 11 10.9 2.690 2.697 2.690 2.697 calculate_dm_sparse 110 9.5 0.001 0.001 2.541 2.572 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.491 2.551 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.442 2.490 fft3d_ps 1111 14.6 1.097 1.106 2.472 2.480 calculate_first_density_matrix 1 7.0 0.000 0.000 2.474 2.476 grid_collocate_task_list 110 9.6 2.217 2.384 2.217 2.384 multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.868 2.383 mp_irecv_dv 48980 15.7 0.792 2.242 0.792 2.242 potential_pw2rs 110 12.3 0.011 0.012 2.147 2.154 mp_alltoall_d11v 2046 13.8 1.827 2.089 1.827 2.089 mp_sum_l 6594 12.7 1.419 2.014 1.419 2.014 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.956 1.957 dbcsr_complete_redistribute 325 12.2 0.339 0.372 1.420 1.860 cp_fm_upper_to_full 70 14.2 1.367 1.743 1.367 1.743 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.663 1.679 acc_transpose_blocks 16440 15.4 0.080 0.082 1.598 1.649 cp_fm_cholesky_decompose 22 10.9 1.572 1.591 1.572 1.591 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.496 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.478 1.489 mp_allgather_i34 2055 14.4 0.503 1.482 0.503 1.482 transfer_rs2pw 451 10.6 0.005 0.006 1.294 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.982 1.422 mp_waitany 17072 13.8 1.112 1.322 1.112 1.322 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.290 1.301 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=64.931000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.454545, yerr=9.129011 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 726.241280E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.052 76.658 76.660 qs_mol_dyn_low 1 2.0 0.003 0.004 76.368 76.378 qs_forces 11 3.9 0.003 0.003 76.294 76.296 qs_energies 11 4.9 0.058 0.462 72.745 72.750 scf_env_do_scf 11 5.9 0.001 0.001 63.557 63.616 scf_env_do_scf_inner_loop 99 6.5 0.049 0.061 48.230 48.231 velocity_verlet 10 3.0 0.001 0.002 41.555 41.558 dbcsr_multiply_generic 2055 12.4 0.113 0.119 32.482 32.866 qs_scf_new_mos 99 7.5 0.001 0.001 32.143 32.277 qs_scf_loop_do_ot 99 8.5 0.002 0.008 32.143 32.277 ot_scf_mini 99 9.5 0.003 0.004 30.399 30.530 multiply_cannon 2055 13.4 0.237 0.256 24.128 25.401 multiply_cannon_loop 2055 14.4 1.431 1.517 22.464 23.258 ot_mini 99 10.5 0.001 0.001 16.404 16.554 init_scf_loop 11 6.9 0.014 0.107 15.264 15.323 multiply_cannon_multrec 24660 15.4 4.117 6.934 13.138 14.225 rebuild_ks_matrix 110 8.3 0.000 0.000 13.051 13.154 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 13.050 13.153 prepare_preconditioner 11 7.9 0.000 0.000 12.590 12.605 make_preconditioner 11 8.9 0.107 0.854 12.590 12.605 make_full_inverse_cholesky 11 9.9 0.000 0.000 10.669 12.283 qs_ot_get_derivative 99 11.5 0.001 0.001 12.117 12.253 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.564 11.658 dbcsr_mm_accdrv_process 52304 16.0 7.848 9.200 8.861 9.823 qs_ot_get_p 110 10.4 0.001 0.001 8.771 8.888 mp_waitall_1 121746 16.5 5.347 7.274 5.347 7.274 sum_up_and_integrate 110 10.3 0.067 0.070 7.033 7.045 integrate_v_rspace 110 11.3 0.003 0.005 6.965 6.980 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.890 6.901 calculate_rho_elec 110 8.6 0.078 0.081 6.889 6.901 make_m2s 4110 13.4 0.061 0.062 6.419 6.749 make_images 4110 14.4 0.574 0.696 6.275 6.599 qs_ot_p2m_diag 48 11.0 0.055 0.064 6.307 6.328 init_scf_run 11 5.9 0.000 0.001 6.251 6.252 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.251 6.252 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.671 5.672 cp_fm_upper_to_full 70 14.2 3.435 4.999 3.435 4.999 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.845 4.855 cp_fm_diag_elpa_base 48 14.0 4.662 4.734 4.841 4.852 dbcsr_complete_redistribute 325 12.2 0.411 0.449 3.059 4.260 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.144 4.254 apply_single 110 13.6 0.000 0.000 4.144 4.254 ot_diis_step 99 11.5 0.011 0.011 4.243 4.243 pw_transfer 1331 11.6 0.065 0.075 4.130 4.184 density_rs2pw 110 9.6 0.004 0.004 3.937 4.087 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.023 4.082 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.908 3.993 cp_fm_cholesky_invert 11 10.9 3.879 3.889 3.879 3.889 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.802 3.855 make_images_data 4110 15.4 0.049 0.053 3.192 3.673 hybrid_alltoall_any 4261 16.3 0.123 0.459 2.685 3.607 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.351 3.533 grid_integrate_task_list 110 12.3 3.271 3.487 3.271 3.487 mp_alltoall_i22 605 13.7 2.229 3.481 2.229 3.481 wfi_extrapolate 11 7.9 0.001 0.001 3.407 3.407 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.536 3.385 fft_wrap_pw1pw2_140 451 13.1 0.605 0.627 3.251 3.314 calculate_dm_sparse 110 9.5 0.001 0.001 3.128 3.159 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.805 2.964 fft3d_ps 1111 14.6 1.088 1.117 2.912 2.948 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.928 2.929 potential_pw2rs 110 12.3 0.012 0.013 2.708 2.734 acc_transpose_blocks 24660 15.4 0.117 0.121 2.459 2.633 grid_collocate_task_list 110 9.6 2.293 2.612 2.293 2.612 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.472 2.517 multiply_cannon_sync_h2d 24660 15.4 2.340 2.514 2.340 2.514 calculate_first_density_matrix 1 7.0 0.000 0.002 2.487 2.491 mp_alltoall_d11v 2046 13.8 2.164 2.440 2.164 2.440 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.283 2.285 cp_fm_cholesky_decompose 22 10.9 2.214 2.264 2.214 2.264 transfer_rs2pw 451 10.6 0.005 0.005 1.956 2.115 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.941 1.973 mp_allgather_i34 2055 14.4 0.753 1.879 0.753 1.879 mp_sum_l 6594 12.7 1.265 1.858 1.265 1.858 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.678 1.802 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.737 1.749 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.702 mp_alltoall_z22v 1111 16.6 1.607 1.687 1.607 1.687 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.651 1.665 acc_transpose_blocks_sync 73980 16.4 1.433 1.594 1.433 1.594 mp_waitany 13376 13.8 1.365 1.581 1.365 1.581 transfer_pw2rs 451 13.1 0.004 0.005 1.533 1.558 transfer_dbcsr_to_fm 11 10.9 0.000 0.000 1.410 1.548 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=76.660000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.181818, yerr=5.859230 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 849.047552E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.032 0.057 65.770 65.777 qs_mol_dyn_low 1 2.0 0.003 0.003 65.468 65.480 qs_forces 11 3.9 0.003 0.003 64.904 64.905 qs_energies 11 4.9 0.001 0.001 61.074 61.079 scf_env_do_scf 11 5.9 0.000 0.001 51.972 51.973 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.150 42.151 velocity_verlet 10 3.0 0.002 0.002 36.265 36.299 dbcsr_multiply_generic 2055 12.4 0.107 0.112 26.183 26.406 qs_scf_new_mos 99 7.5 0.001 0.001 26.299 26.381 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.298 26.380 ot_scf_mini 99 9.5 0.002 0.002 24.923 24.986 multiply_cannon 2055 13.4 0.237 0.248 19.172 20.791 multiply_cannon_loop 2055 14.4 0.601 0.626 17.556 18.004 ot_mini 99 10.5 0.001 0.001 12.804 12.864 rebuild_ks_matrix 110 8.3 0.000 0.000 12.455 12.555 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.455 12.555 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.086 11.176 init_scf_loop 11 6.9 0.000 0.000 9.763 9.765 mp_waitall_1 103326 16.6 7.433 9.750 7.433 9.750 multiply_cannon_multrec 8220 15.4 3.229 4.462 7.872 8.901 qs_ot_get_derivative 99 11.5 0.001 0.001 8.834 8.895 prepare_preconditioner 11 7.9 0.000 0.000 7.983 7.989 make_preconditioner 11 8.9 0.000 0.000 7.983 7.989 qs_ot_get_p 110 10.4 0.001 0.001 7.801 7.878 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.487 7.613 sum_up_and_integrate 110 10.3 0.080 0.082 6.866 6.883 integrate_v_rspace 110 11.3 0.003 0.003 6.786 6.801 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.678 6.695 calculate_rho_elec 110 8.6 0.114 0.114 6.678 6.695 qs_ot_p2m_diag 48 11.0 0.081 0.084 5.864 5.873 init_scf_run 11 5.9 0.000 0.001 5.838 5.839 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.838 5.838 make_m2s 4110 13.4 0.039 0.040 5.073 5.509 dbcsr_mm_accdrv_process 17442 15.9 3.245 4.244 4.504 5.444 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.427 5.429 make_images 4110 14.4 0.646 0.708 4.941 5.376 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.286 5.192 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.599 4.607 cp_fm_diag_elpa_base 48 14.0 4.528 4.561 4.596 4.604 pw_transfer 1331 11.6 0.066 0.072 4.342 4.373 cp_fm_cholesky_invert 11 10.9 4.315 4.322 4.315 4.322 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.234 4.269 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.934 4.038 apply_single 110 13.6 0.000 0.000 3.934 4.037 ot_diis_step 99 11.5 0.012 0.012 3.914 3.914 density_rs2pw 110 9.6 0.004 0.004 3.583 3.686 fft_wrap_pw1pw2_140 451 13.1 0.772 0.782 3.510 3.552 grid_integrate_task_list 110 12.3 3.364 3.545 3.364 3.545 make_images_data 4110 15.4 0.041 0.046 2.705 3.288 wfi_extrapolate 11 7.9 0.001 0.001 3.198 3.198 hybrid_alltoall_any 4261 16.3 0.200 0.851 2.622 3.058 fft3d_ps 1111 14.6 1.142 1.172 2.905 2.935 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.825 2.835 calculate_dm_sparse 110 9.5 0.001 0.001 2.707 2.747 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.702 2.703 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.566 2.597 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.530 2.567 calculate_first_density_matrix 1 7.0 0.000 0.000 2.531 2.533 grid_collocate_task_list 110 9.6 2.374 2.523 2.374 2.523 potential_pw2rs 110 12.3 0.015 0.015 2.501 2.514 multiply_cannon_sync_h2d 8220 15.4 2.350 2.478 2.350 2.478 mp_alltoall_d11v 2046 13.8 2.171 2.434 2.171 2.434 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.368 2.405 cp_fm_cholesky_decompose 22 10.9 2.115 2.131 2.115 2.131 mp_allgather_i34 2055 14.4 0.785 2.073 0.785 2.073 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.791 2.023 dbcsr_complete_redistribute 325 12.2 0.544 0.577 1.774 1.905 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 1.292 1.728 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.708 1.719 transfer_rs2pw 451 10.6 0.005 0.005 1.534 1.661 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.528 1.643 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.565 1.578 mp_sum_l 6594 12.7 1.194 1.570 1.194 1.570 mp_alltoall_z22v 1111 16.6 1.523 1.564 1.523 1.564 acc_transpose_blocks 8220 15.4 0.040 0.042 1.471 1.516 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.430 1.454 mp_waitany 9240 13.8 1.194 1.346 1.194 1.346 qs_create_task_list 11 7.9 0.001 0.001 1.232 1.330 generate_qs_task_list 11 8.9 0.373 0.441 1.231 1.329 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=65.777000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=808.363636, yerr=3.310389 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 1.386627E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.077 97.224 97.232 qs_mol_dyn_low 1 2.0 0.003 0.004 95.863 95.908 qs_forces 11 3.9 0.003 0.003 95.787 95.789 qs_energies 11 4.9 0.001 0.001 91.540 91.544 scf_env_do_scf 11 5.9 0.001 0.001 81.014 81.014 velocity_verlet 10 3.0 0.002 0.002 59.783 59.790 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 50.712 50.714 dbcsr_multiply_generic 2055 12.4 0.121 0.128 32.810 33.081 qs_scf_new_mos 99 7.5 0.001 0.001 32.138 32.213 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.137 32.212 ot_scf_mini 99 9.5 0.002 0.002 30.204 30.267 init_scf_loop 11 6.9 0.000 0.000 30.220 30.223 prepare_preconditioner 11 7.9 0.000 0.000 28.111 28.126 make_preconditioner 11 8.9 0.000 0.000 28.111 28.126 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.420 27.539 multiply_cannon 2055 13.4 0.334 0.355 24.418 25.085 multiply_cannon_loop 2055 14.4 0.832 0.839 22.241 23.101 cp_fm_upper_to_full 70 14.2 12.456 17.825 12.456 17.825 ot_mini 99 10.5 0.001 0.001 16.953 17.037 rebuild_ks_matrix 110 8.3 0.000 0.000 14.414 14.514 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.414 14.513 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.075 13.166 qs_ot_get_derivative 99 11.5 0.001 0.001 11.999 12.063 multiply_cannon_multrec 8220 15.4 5.269 5.427 10.982 11.126 mp_waitall_1 84994 16.7 8.684 10.841 8.684 10.841 dbcsr_complete_redistribute 325 12.2 1.014 1.029 7.464 10.537 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.327 9.398 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.674 8.737 mp_alltoall_i22 605 13.7 5.333 8.452 5.333 8.452 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.784 7.804 calculate_rho_elec 110 8.6 0.225 0.225 7.783 7.804 qs_ot_get_p 110 10.4 0.001 0.001 7.654 7.756 sum_up_and_integrate 110 10.3 0.149 0.150 7.440 7.456 integrate_v_rspace 110 11.3 0.003 0.003 7.290 7.306 make_m2s 4110 13.4 0.045 0.045 6.143 6.972 cp_fm_cholesky_invert 11 10.9 6.803 6.810 6.803 6.810 make_images 4110 14.4 0.882 0.930 5.951 6.778 init_scf_run 11 5.9 0.000 0.001 6.150 6.150 scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.150 6.150 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.205 5.983 dbcsr_mm_accdrv_process 11614 15.7 3.846 4.847 5.564 5.774 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.702 5.712 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.010 5.526 apply_single 110 13.6 0.000 0.000 5.010 5.526 pw_transfer 1331 11.6 0.074 0.075 5.409 5.430 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.292 5.313 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.108 5.109 ot_diis_step 99 11.5 0.015 0.016 4.889 4.889 fft_wrap_pw1pw2_140 451 13.1 1.277 1.284 4.506 4.529 make_images_data 4110 15.4 0.045 0.049 3.274 4.458 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.319 4.320 cp_fm_diag_elpa_base 48 14.0 3.775 3.979 4.316 4.317 hybrid_alltoall_any 4261 16.3 0.262 0.561 3.148 4.180 density_rs2pw 110 9.6 0.004 0.004 4.159 4.174 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.362 3.821 grid_integrate_task_list 110 12.3 3.690 3.758 3.690 3.758 qs_energies_init_hamiltonians 11 5.9 0.003 0.011 3.709 3.711 wfi_extrapolate 11 7.9 0.001 0.001 3.649 3.649 fft3d_ps 1111 14.6 1.304 1.315 3.348 3.375 calculate_dm_sparse 110 9.5 0.001 0.001 3.344 3.365 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.133 3.169 multiply_cannon_sync_h2d 8220 15.4 3.116 3.138 3.116 3.138 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.003 3.007 potential_pw2rs 110 12.3 0.021 0.021 2.760 2.776 grid_collocate_task_list 110 9.6 2.678 2.699 2.678 2.699 cp_fm_cholesky_decompose 22 10.9 2.627 2.647 2.627 2.647 mp_alltoall_d11v 2046 13.8 2.399 2.456 2.399 2.456 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.415 2.456 calculate_first_density_matrix 1 7.0 0.000 0.000 2.374 2.374 qs_env_update_s_mstruct 11 6.9 0.015 0.022 2.215 2.280 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.153 mp_allgather_i34 2055 14.4 0.928 2.115 0.928 2.115 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.940 1.998 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.941 1.951 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=97.232000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1247.090909, yerr=64.598698 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.342784E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 3050407. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 2.262 17.997 360.112 360.113 qs_mol_dyn_low 1 2.0 0.007 0.032 296.338 341.705 qs_forces 11 3.9 0.098 0.755 257.985 257.986 qs_energies 11 4.9 0.007 0.050 251.455 251.602 scf_env_do_scf 11 5.9 0.001 0.002 234.542 234.547 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 213.981 213.983 velocity_verlet 10 3.0 0.009 0.016 185.666 185.804 dbcsr_multiply_generic 2507 12.6 0.180 0.184 126.579 127.099 qs_scf_new_mos 117 7.6 0.001 0.001 126.194 126.435 qs_scf_loop_do_ot 117 8.6 0.001 0.001 126.193 126.435 ot_scf_mini 117 9.6 0.003 0.004 119.498 119.771 multiply_cannon 2507 13.6 0.239 0.249 102.194 103.801 multiply_cannon_loop 2507 14.6 2.420 2.467 100.018 101.618 md_write_output 11 3.9 0.730 69.250 0.788 73.130 md_output 10 3.0 0.000 0.000 14.895 73.109 ot_mini 117 10.6 0.001 0.002 66.946 67.205 mp_max_l 33 2.8 45.386 60.146 45.386 60.146 mp_bcast_b_src 210 11.1 58.070 58.819 58.070 58.819 external_control 127 7.2 0.609 58.451 58.673 58.798 write_restart 10 4.0 0.000 0.009 14.133 56.518 update_input 1 5.0 0.000 0.000 14.132 56.518 update_subsys 1 6.0 14.129 56.514 14.132 56.518 multiply_cannon_multrec 60168 15.6 31.815 33.652 41.930 44.097 qs_ot_get_derivative 117 11.6 0.001 0.002 41.968 42.206 rebuild_ks_matrix 128 8.3 0.001 0.001 33.835 34.200 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 33.834 34.199 mp_waitall_1 267128 16.5 29.306 32.684 29.306 32.684 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.378 30.735 qs_ot_get_p 128 10.4 0.001 0.001 30.167 30.482 mp_sum_l 7950 12.9 24.735 28.290 24.735 28.290 multiply_cannon_sync_h2d 60168 15.6 26.277 27.976 26.277 27.976 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.487 25.214 apply_single 128 13.6 0.001 0.001 24.486 25.214 ot_diis_step 117 11.6 0.008 0.011 24.685 24.686 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.530 23.613 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.813 20.814 init_scf_loop 11 6.9 0.000 0.000 20.486 20.487 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.077 20.289 multiply_cannon_metrocomm3 60168 15.6 0.117 0.121 16.287 18.779 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.784 17.813 cp_fm_diag_elpa_base 83 14.4 17.708 17.749 17.779 17.810 prepare_preconditioner 11 7.9 0.000 0.000 15.853 15.901 make_preconditioner 11 8.9 0.000 0.000 15.853 15.901 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.068 15.280 make_m2s 5014 13.6 0.105 0.114 14.080 14.536 make_images 5014 14.6 0.397 0.416 13.896 14.358 sum_up_and_integrate 128 10.3 0.089 0.106 14.207 14.220 integrate_v_rspace 128 11.3 0.005 0.043 14.118 14.133 qs_rho_update_rho_low 128 7.7 0.001 0.006 13.384 13.517 calculate_rho_elec 128 8.7 0.045 0.068 13.382 13.516 mp_sum_dm 438 4.9 13.230 13.452 13.230 13.452 update_particle_set 20 4.0 0.000 0.000 12.870 13.016 init_scf_run 11 5.9 0.000 0.001 12.667 12.667 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.666 12.667 dbcsr_mm_accdrv_process 124484 16.2 4.750 4.910 9.684 10.225 wfi_extrapolate 11 7.9 0.001 0.001 9.173 9.173 cp_fm_cholesky_invert 11 10.9 8.970 8.979 8.970 8.979 calculate_dm_sparse 128 9.5 0.001 0.001 8.668 8.820 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.317 8.436 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.212 8.320 multiply_cannon_metrocomm1 60168 15.6 0.098 0.101 6.336 8.151 pw_transfer 1547 11.6 0.074 0.094 7.839 8.027 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.637 7.827 make_images_data 5014 15.6 0.067 0.072 6.907 7.815 density_rs2pw 128 9.7 0.006 0.007 6.948 7.563 grid_integrate_task_list 128 12.3 7.067 7.503 7.067 7.503 hybrid_alltoall_any 5200 16.5 0.295 2.260 6.055 7.440 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=360.113000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.363636, yerr=5.629027 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 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 842.444800E+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 1453842923456 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4005 58170. MP_Allreduce 11091 960. MP_Sync 86 MP_Alltoall 1955 4971304. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 7.728 61.701 360.391 360.393 qs_mol_dyn_low 1 2.0 0.003 0.004 277.704 351.528 qs_forces 11 3.9 0.005 0.019 245.468 245.470 qs_energies 11 4.9 0.008 0.057 238.409 238.461 scf_env_do_scf 11 5.9 0.002 0.058 220.988 220.998 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 184.566 184.568 velocity_verlet 10 3.0 0.012 0.016 169.626 169.691 qs_scf_new_mos 116 7.6 0.001 0.001 107.087 107.754 qs_scf_loop_do_ot 116 8.6 0.001 0.001 107.086 107.753 ot_scf_mini 116 9.6 0.004 0.005 102.252 102.898 dbcsr_multiply_generic 2485 12.5 0.190 0.197 100.121 101.497 md_output 10 3.0 0.000 0.000 8.378 85.227 multiply_cannon 2485 13.5 0.503 0.562 78.183 82.659 mp_max_l 33 2.8 67.208 82.170 67.208 82.170 multiply_cannon_loop 2485 14.5 1.564 1.644 74.465 77.364 mp_bcast_b_src 208 11.0 55.946 57.374 55.946 57.374 external_control 126 7.2 1.187 56.948 57.069 57.200 ot_mini 116 10.6 0.001 0.001 52.582 53.249 write_restart 10 4.0 0.954 45.764 7.554 52.780 update_input 1 5.0 0.000 0.000 6.601 52.780 update_subsys 1 6.0 6.597 52.776 6.601 52.780 mp_waitall_1 212858 16.6 26.699 40.886 26.699 40.886 md_write_output 11 3.9 0.637 30.314 0.859 39.503 multiply_cannon_multrec 29820 15.5 20.611 25.055 31.670 36.311 init_scf_loop 11 6.9 0.001 0.004 36.253 36.255 rebuild_ks_matrix 127 8.3 0.001 0.001 33.957 34.691 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 33.957 34.690 qs_ot_get_p 127 10.4 0.001 0.001 31.515 32.272 prepare_preconditioner 11 7.9 0.000 0.000 31.721 31.799 make_preconditioner 11 8.9 0.000 0.002 31.721 31.799 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.531 31.197 qs_ot_get_derivative 116 11.6 0.001 0.002 30.500 31.123 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.354 30.965 multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 16.416 29.885 qs_ot_p2m_diag 82 11.4 0.186 0.214 25.934 25.982 cp_dbcsr_syevd 82 12.4 0.005 0.006 24.575 24.578 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.222 23.427 apply_single 127 13.6 0.001 0.001 22.222 23.427 ot_diis_step 116 11.6 0.014 0.015 21.903 21.905 cp_fm_diag_elpa 82 13.4 0.000 0.001 20.653 20.689 cp_fm_diag_elpa_base 82 14.4 20.340 20.488 20.644 20.676 multiply_cannon_sync_h2d 29820 15.5 17.659 19.939 17.659 19.939 cp_fm_cholesky_invert 11 10.9 18.566 18.582 18.566 18.582 make_m2s 4970 13.5 0.089 0.093 15.515 17.077 make_images 4970 14.5 1.163 1.364 15.308 16.865 sum_up_and_integrate 127 10.3 0.115 0.132 15.617 15.652 integrate_v_rspace 127 11.3 0.003 0.004 15.502 15.543 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.940 14.972 calculate_rho_elec 127 8.7 0.086 0.103 14.940 14.971 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 12.013 12.445 init_scf_run 11 5.9 0.000 0.001 12.437 12.439 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.437 12.438 dbcsr_mm_accdrv_process 61726 16.2 5.549 6.574 10.517 11.492 multiply_cannon_metrocomm4 27335 15.5 0.106 0.121 3.869 11.088 make_images_data 4970 15.5 0.067 0.075 8.998 10.910 mp_irecv_dv 68888 16.3 3.666 10.674 3.666 10.674 hybrid_alltoall_any 5155 16.4 0.351 1.539 7.707 10.244 pw_transfer 1535 11.6 0.084 0.096 9.388 9.503 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.166 9.286 write_trajectory 44 4.9 0.030 1.435 0.191 9.154 density_rs2pw 127 9.7 0.006 0.007 8.671 9.056 wfi_extrapolate 11 7.9 0.001 0.001 8.862 8.862 cp_fm_cholesky_decompose 22 10.9 8.233 8.316 8.233 8.316 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.090 7.896 mp_max_i 423 1.6 6.841 7.817 6.841 7.817 fft_wrap_pw1pw2_140 519 13.2 1.211 1.246 7.656 7.798 write_particle_coordinates 11 5.9 0.161 7.719 0.161 7.719 grid_integrate_task_list 127 12.3 7.090 7.676 7.090 7.676 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=360.393000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.454545, yerr=2.840091 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/17/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 2.950886E+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 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 943.603712E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889582784 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57812. MP_Allreduce 11152 997. MP_Sync 87 MP_Alltoall 1724 9394160. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 13.670 106.182 362.478 362.481 qs_mol_dyn_low 1 2.0 0.003 0.004 234.482 255.676 qs_forces 11 3.9 0.004 0.005 219.544 219.546 qs_energies 11 4.9 0.002 0.005 212.716 212.725 scf_env_do_scf 11 5.9 0.001 0.002 195.969 195.969 velocity_verlet 10 3.0 0.003 0.006 160.015 160.460 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 153.200 153.201 qs_scf_new_mos 118 7.6 0.001 0.001 96.547 96.877 qs_scf_loop_do_ot 118 8.6 0.007 0.035 96.546 96.876 ot_scf_mini 118 9.6 0.006 0.020 92.184 92.545 dbcsr_multiply_generic 2527 12.6 0.185 0.193 87.413 88.705 multiply_cannon 2527 13.6 0.511 0.535 64.527 69.115 multiply_cannon_loop 2527 14.6 1.151 1.217 60.722 64.884 mp_max_r 1 2.0 46.208 52.810 46.208 52.810 ot_mini 118 10.6 0.001 0.001 46.866 47.226 init_scf_loop 11 6.9 0.002 0.010 42.647 42.648 mp_waitall_1 171878 16.6 27.157 39.456 27.157 39.456 prepare_preconditioner 11 7.9 0.000 0.000 38.436 38.476 make_preconditioner 11 8.9 0.000 0.001 38.436 38.476 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.040 37.486 md_output 10 3.0 0.000 0.000 1.133 36.091 rebuild_ks_matrix 129 8.3 0.001 0.001 32.115 32.650 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.020 32.115 32.649 qs_ot_get_p 129 10.4 0.001 0.001 30.046 30.461 mp_sum_lv 19 3.3 15.094 30.186 15.094 30.186 mp_bcast_iv 19 3.6 11.320 30.184 11.320 30.184 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.979 29.477 multiply_cannon_metrocomm3 20216 15.6 0.063 0.068 16.090 28.155 qs_ot_get_derivative 118 11.6 0.002 0.002 26.895 27.253 multiply_cannon_multrec 20216 15.6 13.093 16.321 22.946 27.109 qs_ot_p2m_diag 83 11.4 0.265 0.272 25.024 25.090 cp_dbcsr_syevd 83 12.4 0.005 0.006 23.736 23.739 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.747 22.052 apply_single 129 13.6 0.001 0.001 20.747 22.051 mp_max_l 33 2.8 21.195 21.881 21.195 21.881 md_write_output 11 3.9 0.326 10.402 0.623 19.871 ot_diis_step 118 11.6 0.018 0.018 19.842 19.843 cp_fm_diag_elpa 83 13.4 0.000 0.001 19.603 19.626 cp_fm_diag_elpa_base 83 14.4 19.130 19.341 19.596 19.619 cp_fm_cholesky_invert 11 10.9 18.816 18.832 18.816 18.832 make_m2s 5054 13.6 0.080 0.084 15.972 17.370 make_images 5054 14.6 1.170 1.266 15.740 17.141 mp_bcast_b_src 211 11.0 16.235 17.003 16.235 17.003 external_control 128 7.2 0.518 16.568 16.672 16.774 write_restart 10 4.0 0.507 16.226 0.511 16.229 sum_up_and_integrate 129 10.3 0.133 0.147 15.472 15.498 integrate_v_rspace 129 11.3 0.005 0.017 15.339 15.370 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.121 15.183 calculate_rho_elec 129 8.7 0.131 0.146 15.121 15.182 multiply_cannon_sync_h2d 20216 15.6 13.494 15.156 13.494 15.156 mp_sum_r 1 2.0 13.253 15.146 13.253 15.146 mp_sum_dm 438 4.9 13.975 14.461 13.975 14.461 update_particle_set 20 4.0 0.000 0.000 13.779 14.227 init_scf_run 11 5.9 0.000 0.001 11.537 11.537 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.537 11.537 make_images_data 5054 15.6 0.064 0.073 9.428 11.429 hybrid_alltoall_any 5240 16.5 0.455 2.065 8.207 10.673 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.374 10.627 cp_fm_cholesky_decompose 22 10.9 10.474 10.523 10.474 10.523 dbcsr_mm_accdrv_process 41830 16.2 6.108 7.285 9.321 10.447 multiply_cannon_metrocomm4 17689 15.6 0.068 0.081 3.541 9.715 pw_transfer 1559 11.6 0.086 0.103 9.478 9.643 write_trajectory 44 4.9 0.296 9.445 0.296 9.469 mp_irecv_dv 50625 16.2 3.411 9.446 3.411 9.446 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.252 9.421 density_rs2pw 129 9.7 0.006 0.006 8.333 8.728 wfi_extrapolate 11 7.9 0.001 0.001 8.036 8.036 fft_wrap_pw1pw2_140 527 13.2 1.321 1.360 7.853 8.029 grid_integrate_task_list 129 12.3 7.308 8.012 7.308 8.012 mp_max_i 422 1.6 6.527 7.459 6.527 7.459 cp_fm_upper_to_full 105 14.8 5.818 7.390 5.818 7.390 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=362.481000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=897.363636, yerr=8.336914 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.149428E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.045 307.516 307.519 qs_mol_dyn_low 1 2.0 0.003 0.004 306.937 306.959 qs_forces 11 3.9 0.004 0.004 227.775 227.781 velocity_verlet 10 3.0 0.004 0.016 218.747 221.568 qs_energies 11 4.9 0.003 0.021 220.446 220.463 scf_env_do_scf 11 5.9 0.001 0.002 202.832 202.847 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 151.640 151.641 qs_scf_new_mos 117 7.6 0.001 0.001 94.709 95.051 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.708 95.050 ot_scf_mini 117 9.6 0.003 0.004 90.054 90.410 dbcsr_multiply_generic 2507 12.6 0.188 0.194 83.641 84.406 mp_sum_dm 438 4.9 65.071 67.933 65.071 67.933 update_particle_set 20 4.0 0.000 0.000 64.891 67.714 md_output 10 3.0 0.000 0.000 2.827 67.709 md_write_output 11 3.9 2.474 59.355 2.823 67.697 multiply_cannon 2507 13.6 0.545 0.580 57.033 60.182 multiply_cannon_loop 2507 14.6 1.846 1.907 52.889 54.671 init_scf_loop 11 6.9 0.001 0.004 51.049 51.050 prepare_preconditioner 11 7.9 0.000 0.000 46.829 46.868 make_preconditioner 11 8.9 0.000 0.002 46.829 46.868 ot_mini 117 10.6 0.001 0.001 45.507 45.862 make_full_inverse_cholesky 11 9.9 0.012 0.023 40.403 45.506 multiply_cannon_multrec 30084 15.6 13.393 18.655 26.471 31.658 mp_bcast_b_src 210 11.1 29.179 30.993 29.179 30.993 rebuild_ks_matrix 128 8.3 0.001 0.001 30.408 30.764 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 30.407 30.764 qs_ot_get_p 128 10.4 0.001 0.001 30.325 30.710 external_control 127 7.2 1.260 30.236 30.318 30.414 mp_waitall_1 147882 16.7 19.176 30.268 19.176 30.268 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.448 27.760 qs_ot_get_derivative 117 11.6 0.001 0.002 25.416 25.781 qs_ot_p2m_diag 83 11.4 0.342 0.390 25.380 25.437 cp_dbcsr_syevd 83 12.4 0.005 0.006 23.796 23.797 make_m2s 5014 13.6 0.098 0.101 21.659 22.921 make_images 5014 14.6 1.953 2.290 21.347 22.606 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.415 20.029 apply_single 128 13.6 0.001 0.001 19.414 20.029 ot_diis_step 117 11.6 0.018 0.019 19.945 19.946 cp_fm_diag_elpa 83 13.4 0.000 0.001 19.798 19.812 cp_fm_diag_elpa_base 83 14.4 18.743 19.091 19.790 19.804 cp_fm_cholesky_invert 11 10.9 19.214 19.225 19.214 19.225 cp_fm_upper_to_full 105 14.8 11.617 17.126 11.617 17.126 multiply_cannon_metrocomm3 30084 15.6 0.050 0.052 6.917 16.246 sum_up_and_integrate 128 10.3 0.140 0.152 15.000 15.024 integrate_v_rspace 128 11.3 0.004 0.004 14.860 14.887 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.750 14.783 calculate_rho_elec 128 8.7 0.173 0.190 14.749 14.782 make_images_data 5014 15.6 0.067 0.073 11.701 13.726 dbcsr_complete_redistribute 395 12.7 1.507 1.620 9.520 13.340 dbcsr_mm_accdrv_process 62264 16.2 8.402 9.308 12.649 13.133 hybrid_alltoall_any 5200 16.5 0.531 2.214 10.488 12.238 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.939 11.785 init_scf_run 11 5.9 0.000 0.001 11.540 11.541 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.540 11.541 multiply_cannon_sync_h2d 30084 15.6 10.369 11.489 10.369 11.489 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.893 11.156 transfer_fm_to_dbcsr 11 9.9 0.002 0.006 6.404 10.153 pw_transfer 1547 11.6 0.086 0.102 9.493 9.604 mp_alltoall_i22 716 14.1 5.752 9.513 5.752 9.513 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.266 9.382 cp_fm_cholesky_decompose 22 10.9 8.951 9.045 8.951 9.045 write_trajectory 44 4.9 0.287 6.882 0.348 8.341 fft_wrap_pw1pw2_140 523 13.2 1.452 1.486 8.037 8.162 wfi_extrapolate 11 7.9 0.001 0.001 8.155 8.155 density_rs2pw 128 9.7 0.006 0.006 7.708 8.118 grid_integrate_task_list 128 12.3 7.513 7.967 7.513 7.967 multiply_cannon_metrocomm4 25070 15.6 0.086 0.099 2.864 7.957 mp_irecv_dv 76098 16.2 2.707 7.672 2.707 7.672 fft3d_ps 1291 14.7 2.850 2.932 6.436 6.527 calculate_dm_sparse 128 9.5 0.001 0.001 6.426 6.518 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=307.519000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.090909, yerr=19.303577 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.517511E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57892. MP_Allreduce 11137 1164. MP_Sync 87 MP_Alltoall 1724 18848418. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.356 0.500 302.100 302.231 qs_mol_dyn_low 1 2.0 0.003 0.003 292.651 301.372 velocity_verlet 10 3.0 0.021 0.026 220.285 224.900 qs_forces 11 3.9 0.004 0.004 218.191 218.194 qs_energies 11 4.9 0.001 0.001 210.334 210.342 scf_env_do_scf 11 5.9 0.001 0.011 191.982 191.993 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 152.040 152.042 qs_scf_new_mos 118 7.6 0.001 0.001 85.817 86.017 qs_scf_loop_do_ot 118 8.6 0.001 0.001 85.816 86.016 md_output 10 3.0 0.000 0.000 5.199 83.111 ot_scf_mini 118 9.6 0.003 0.004 81.258 81.452 dbcsr_multiply_generic 2527 12.6 0.183 0.194 75.529 75.978 mp_sum_dm 438 4.9 69.393 74.025 69.393 74.025 update_particle_set 20 4.0 0.000 0.000 69.209 73.840 md_write_output 11 3.9 3.958 63.321 4.618 73.830 multiply_cannon 2527 13.6 0.563 0.592 54.918 58.045 multiply_cannon_loop 2527 14.6 0.818 0.862 51.632 52.593 ot_mini 118 10.6 0.001 0.001 40.164 40.389 init_scf_loop 11 6.9 0.000 0.000 39.748 39.751 prepare_preconditioner 11 7.9 0.000 0.000 35.656 35.685 make_preconditioner 11 8.9 0.000 0.000 35.656 35.685 mp_waitall_1 126780 16.7 27.157 34.069 27.157 34.069 make_full_inverse_cholesky 11 9.9 0.016 0.025 33.553 33.866 rebuild_ks_matrix 129 8.3 0.001 0.001 30.653 30.813 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 30.652 30.812 qs_ot_get_p 129 10.4 0.001 0.001 27.932 28.194 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.824 27.970 mp_bcast_b_src 211 11.0 25.731 27.625 25.731 27.625 external_control 128 7.2 1.707 27.305 27.382 27.453 qs_ot_p2m_diag 83 11.4 0.495 0.501 23.467 23.488 multiply_cannon_multrec 10108 15.6 10.354 14.702 18.144 22.931 qs_ot_get_derivative 118 11.6 0.001 0.002 22.623 22.825 cp_dbcsr_syevd 83 12.4 0.005 0.006 22.136 22.138 multiply_cannon_metrocomm3 10108 15.6 0.026 0.027 13.055 20.753 cp_fm_cholesky_invert 11 10.9 20.321 20.328 20.321 20.328 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.545 18.554 cp_fm_diag_elpa_base 83 14.4 18.259 18.366 18.539 18.548 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.506 17.740 apply_single 129 13.6 0.001 0.001 17.506 17.739 ot_diis_step 118 11.6 0.020 0.021 17.467 17.467 make_m2s 5054 13.6 0.068 0.073 16.263 17.238 make_images 5054 14.6 2.180 2.629 15.955 16.923 sum_up_and_integrate 129 10.3 0.182 0.192 15.369 15.418 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.251 15.292 calculate_rho_elec 129 8.7 0.258 0.269 15.250 15.291 integrate_v_rspace 129 11.3 0.004 0.006 15.187 15.245 init_scf_run 11 5.9 0.000 0.001 11.297 11.297 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.297 11.297 multiply_cannon_sync_h2d 10108 15.6 10.707 11.218 10.707 11.218 make_images_data 5054 15.6 0.056 0.067 9.304 10.803 hybrid_alltoall_any 5240 16.5 0.849 3.805 8.988 10.654 write_trajectory 44 4.9 0.627 10.026 0.657 10.507 pw_transfer 1559 11.6 0.086 0.094 10.072 10.116 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.849 9.901 cp_fm_cholesky_decompose 22 10.9 9.641 9.752 9.641 9.752 mp_max_l 33 2.8 8.725 9.307 8.725 9.307 write_restart 10 4.0 0.581 9.298 0.585 9.301 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.957 9.088 multiply_cannon_metrocomm1 10108 15.6 0.030 0.031 4.998 8.574 fft_wrap_pw1pw2_140 527 13.2 1.823 1.864 8.497 8.552 grid_integrate_task_list 129 12.3 7.765 8.298 7.765 8.298 dbcsr_mm_accdrv_process 20926 16.1 3.362 4.656 7.443 8.189 wfi_extrapolate 11 7.9 0.001 0.001 8.184 8.184 density_rs2pw 129 9.7 0.006 0.006 7.679 7.971 fft3d_ps 1301 14.7 2.785 2.857 6.546 6.608 calculate_dm_sparse 129 9.5 0.001 0.001 6.295 6.386 mp_alltoall_d11v 2423 14.1 5.468 6.304 5.468 6.304 dbcsr_complete_redistribute 395 12.7 2.108 2.172 5.710 6.192 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=302.231000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1437.454545, yerr=16.205295 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/20/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 11.696234E+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 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.122237E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 58881. MP_Allreduce 11127 1502. MP_Sync 87 MP_Alltoall 1712 36974159. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.055 296.035 296.044 qs_mol_dyn_low 1 2.0 0.003 0.004 295.466 295.486 qs_forces 11 3.9 0.004 0.005 294.706 294.709 qs_energies 11 4.9 0.001 0.001 285.852 285.861 scf_env_do_scf 11 5.9 0.125 0.995 262.717 262.726 velocity_verlet 10 3.0 0.667 0.676 212.874 212.881 scf_env_do_scf_inner_loop 117 6.6 0.004 0.008 136.724 136.726 init_scf_loop 11 6.9 0.000 0.000 124.716 124.719 prepare_preconditioner 11 7.9 0.000 0.000 119.936 119.957 make_preconditioner 11 8.9 0.000 0.000 119.936 119.957 make_full_inverse_cholesky 11 9.9 0.036 0.039 96.054 117.085 qs_scf_new_mos 117 7.6 0.001 0.001 92.852 92.919 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.851 92.918 ot_scf_mini 117 9.6 0.004 0.004 87.937 87.954 dbcsr_multiply_generic 2507 12.6 0.212 0.226 83.351 83.853 cp_fm_upper_to_full 105 14.8 53.155 76.040 53.155 76.040 multiply_cannon 2507 13.6 0.684 0.718 60.251 61.501 multiply_cannon_loop 2507 14.6 1.035 1.059 56.181 57.464 ot_mini 117 10.6 0.001 0.001 45.310 45.331 dbcsr_complete_redistribute 395 12.7 3.998 4.014 29.840 43.089 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.311 39.567 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.838 37.003 mp_alltoall_i22 716 14.1 22.486 35.719 22.486 35.719 rebuild_ks_matrix 128 8.3 0.001 0.001 34.325 34.353 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 34.324 34.352 cp_fm_cholesky_invert 11 10.9 33.900 33.906 33.900 33.906 mp_waitall_1 103674 16.8 28.501 32.739 28.501 32.739 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.836 31.861 qs_ot_get_p 128 10.4 0.001 0.001 27.447 27.508 qs_ot_get_derivative 117 11.6 0.002 0.002 25.534 25.549 qs_ot_p2m_diag 83 11.4 0.880 0.886 23.274 23.305 cp_dbcsr_syevd 83 12.4 0.006 0.006 21.444 21.448 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 19.560 20.821 make_m2s 5014 13.6 0.078 0.080 18.395 19.874 ot_diis_step 117 11.6 0.022 0.025 19.740 19.740 make_images 5014 14.6 3.062 3.265 17.915 19.398 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.056 19.158 apply_single 128 13.6 0.001 0.001 19.056 19.158 multiply_cannon_multrec 10028 15.6 10.370 12.278 18.595 18.752 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.150 18.151 cp_fm_diag_elpa_base 83 14.4 13.659 15.250 18.145 18.146 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.594 16.612 calculate_rho_elec 128 8.7 0.481 0.482 16.594 16.611 sum_up_and_integrate 128 10.3 0.321 0.322 16.469 16.554 integrate_v_rspace 128 11.3 0.004 0.005 16.148 16.233 multiply_cannon_sync_h2d 10028 15.6 14.329 14.357 14.329 14.357 hybrid_alltoall_any 5200 16.5 1.312 3.045 10.339 12.478 init_scf_run 11 5.9 0.000 0.001 12.424 12.424 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.423 12.424 make_images_data 5014 15.6 0.066 0.072 10.192 12.364 pw_transfer 1547 11.6 0.092 0.093 11.411 11.420 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.176 11.185 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.921 9.933 fft_wrap_pw1pw2_140 523 13.2 3.039 3.085 9.914 9.922 dbcsr_mm_accdrv_process 20762 16.1 4.293 6.323 7.974 9.912 cp_fm_cholesky_decompose 22 10.9 8.936 8.986 8.936 8.986 wfi_extrapolate 11 7.9 0.001 0.001 8.963 8.963 grid_integrate_task_list 128 12.3 8.564 8.762 8.564 8.762 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.524 8.525 density_rs2pw 128 9.7 0.006 0.006 7.598 7.649 copy_dbcsr_to_fm 186 11.8 0.004 0.004 7.063 7.273 mp_alltoall_d11v 2415 14.1 7.034 7.148 7.034 7.148 calculate_dm_sparse 128 9.5 0.001 0.001 6.860 6.938 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.603 6.659 grid_collocate_task_list 128 9.7 6.417 6.490 6.417 6.490 fft3d_ps 1291 14.7 2.850 2.857 6.431 6.463 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.044000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2869.272727, yerr=132.264261 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 1.259733E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 44471229. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.769 2.090 89.210 89.210 qs_energies 1 2.0 0.000 0.000 86.163 86.474 ls_scf 1 3.0 0.000 0.000 85.191 85.286 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.516 72.688 multiply_cannon 111 7.7 0.018 0.020 55.816 57.039 multiply_cannon_loop 111 8.7 0.228 0.243 52.398 53.838 ls_scf_main 1 4.0 0.000 0.000 52.614 52.614 density_matrix_trs4 2 5.0 0.002 0.003 47.020 47.131 ls_scf_init_scf 1 4.0 0.000 0.001 28.470 28.471 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.245 27.300 mp_waitall_1 11031 10.9 22.192 25.810 22.192 25.810 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.094 25.115 multiply_cannon_multrec 2664 9.7 8.120 8.828 15.612 17.322 multiply_cannon_sync_h2d 2664 9.7 13.615 15.495 13.615 15.495 make_m2s 222 7.7 0.009 0.011 13.052 13.600 make_images 222 8.7 0.099 0.109 13.029 13.580 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.508 12.123 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.384 8.265 make_images_data 222 9.7 0.004 0.005 7.613 8.198 dbcsr_mm_accdrv_process 4760 10.4 0.590 0.711 7.110 8.093 hybrid_alltoall_any 227 10.6 0.216 1.850 6.627 7.809 dbcsr_mm_accdrv_process_sort 4760 11.4 6.319 7.206 6.319 7.206 calculate_norms 4752 9.8 5.548 6.263 5.548 6.263 mp_sum_l 887 5.1 3.868 5.861 3.868 5.861 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.997 5.199 ls_scf_post 1 4.0 0.000 0.000 4.108 4.201 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.302 3.861 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.061 3.858 mp_irecv_dv 6231 10.9 2.044 3.822 2.044 3.822 make_images_sizes 222 9.7 0.000 0.000 0.713 3.675 mp_alltoall_i44 222 10.7 0.712 3.675 0.712 3.675 arnoldi_extremal 4 6.8 0.000 0.000 3.595 3.620 arnoldi_normal_ev 4 7.8 0.001 0.003 3.595 3.620 build_subspace 16 8.4 0.009 0.012 3.497 3.500 ls_scf_store_result 1 5.0 0.000 0.000 2.865 2.912 dbcsr_special_finalize 555 9.7 0.005 0.006 2.377 2.765 dbcsr_merge_single_wm 555 10.7 0.456 0.579 2.368 2.756 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.454 2.665 make_images_pack 222 9.7 2.201 2.609 2.203 2.611 dbcsr_sort_data 658 11.4 2.170 2.505 2.170 2.505 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.383 2.479 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.451 2.069 2.453 buffer_matrices_ensure_size 222 8.7 1.746 2.062 1.746 2.062 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.857 1.859 rebuild_ks_matrix 3 7.3 0.000 0.000 1.847 1.848 qs_ks_build_kohn_sham_matrix 3 8.3 0.006 0.048 1.847 1.848 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=89.210000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 2.129981E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 1.466 3.358 117.908 117.910 qs_energies 1 2.0 0.068 0.278 113.310 113.935 ls_scf 1 3.0 0.117 0.467 111.674 111.926 dbcsr_multiply_generic 111 6.7 0.016 0.020 75.120 75.869 multiply_cannon 111 7.7 0.027 0.040 52.862 57.017 ls_scf_main 1 4.0 0.146 0.633 55.799 55.806 multiply_cannon_loop 111 8.7 0.135 0.147 50.032 52.805 density_matrix_trs4 2 5.0 0.220 0.915 49.029 49.757 ls_scf_init_scf 1 4.0 0.009 0.012 45.715 45.733 mp_waitall_1 9105 10.9 20.709 29.679 20.709 29.679 ls_scf_init_matrix_S 1 5.0 0.001 0.003 28.711 28.800 multiply_cannon_multrec 1332 9.7 13.313 17.295 22.700 27.782 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.290 26.303 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.516 20.186 ls_scf_initial_guess 1 5.0 0.000 0.000 16.993 17.095 ls_scf_qs_atomic_guess 1 6.0 0.910 7.325 16.993 17.095 mp_sum_d 1061 5.9 5.698 16.262 5.698 16.262 dbcsr_dot_sd 53 6.4 0.322 0.349 5.692 15.993 make_m2s 222 7.7 0.007 0.009 15.032 15.635 make_images 222 8.7 1.368 1.695 15.001 15.605 calculate_atomic_block_dm 1 7.0 6.362 12.394 14.481 15.476 dbcsr_mm_accdrv_process 4041 10.4 0.351 0.509 8.980 10.571 ls_scf_post 1 4.0 0.069 0.283 10.043 10.140 dbcsr_mm_accdrv_process_sort 4041 11.4 8.502 10.038 8.502 10.038 make_images_data 222 9.7 0.004 0.005 8.701 9.622 hybrid_alltoall_any 227 10.6 0.541 2.534 8.052 9.459 mp_sum_l 887 5.1 5.894 8.799 5.894 8.799 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.192 7.702 mp_irecv_dv 3311 11.0 3.172 7.645 3.172 7.645 calculate_norms 2376 9.8 6.069 6.725 6.069 6.725 write_mo_free_results 1 5.0 1.859 4.697 6.175 6.319 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.790 6.287 multiply_cannon_sync_h2d 1332 9.7 4.910 6.251 4.910 6.251 mp_waitany 462 12.2 4.241 6.086 4.241 6.086 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.660 5.908 transfer_rs2pw 14 8.9 0.000 0.000 4.087 5.866 transfer_rs2pw_150 5 9.2 0.040 0.055 3.987 5.767 calculate_atom 2 8.0 0.000 0.000 2.621 5.306 calculate_atom_restricted 2 9.0 2.499 5.110 2.621 5.306 calculate_hirshfeld_normalizat 1 6.0 0.058 0.061 3.581 5.212 arnoldi_extremal 4 6.8 0.000 0.000 4.652 4.674 arnoldi_normal_ev 4 7.8 0.001 0.005 4.652 4.674 build_subspace 16 8.4 0.014 0.021 4.387 4.389 ls_scf_store_result 1 5.0 0.000 0.000 3.784 4.011 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.124 3.355 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.012 3.237 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.212 2.736 3.214 mp_allgather_i34 111 8.7 0.824 3.045 0.824 3.045 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.139 2.554 dbcsr_data_new 4174 10.1 2.112 2.410 2.112 2.410 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=117.910000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1738.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 2.905362E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 1.587 4.109 119.592 119.593 qs_energies 1 2.0 0.059 0.237 114.031 114.814 ls_scf 1 3.0 0.094 0.378 112.415 112.749 dbcsr_multiply_generic 111 6.7 0.018 0.028 75.258 75.862 ls_scf_main 1 4.0 0.120 0.520 57.132 57.138 multiply_cannon 111 7.7 0.036 0.117 51.384 55.784 multiply_cannon_loop 111 8.7 0.116 0.130 48.627 52.454 density_matrix_trs4 2 5.0 0.190 0.827 50.289 50.918 ls_scf_init_scf 1 4.0 0.000 0.002 46.023 46.039 mp_waitall_1 7281 11.0 22.977 32.532 22.977 32.532 ls_scf_init_matrix_S 1 5.0 0.001 0.011 29.372 29.466 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.005 26.971 26.991 multiply_cannon_multrec 888 9.7 12.667 15.334 21.361 24.659 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.512 22.141 make_m2s 222 7.7 0.006 0.008 16.564 17.248 make_images 222 8.7 1.585 1.891 16.526 17.210 ls_scf_initial_guess 1 5.0 0.000 0.000 16.651 16.782 ls_scf_qs_atomic_guess 1 6.0 0.981 7.914 16.651 16.782 mp_sum_d 1061 5.9 6.013 16.207 6.013 16.207 dbcsr_dot_sd 53 6.4 0.443 0.496 6.001 15.948 calculate_atomic_block_dm 1 7.0 5.817 7.270 14.173 15.273 make_images_data 222 9.7 0.004 0.005 9.676 10.714 hybrid_alltoall_any 227 10.6 0.642 2.969 9.052 10.370 dbcsr_mm_accdrv_process 3754 10.4 0.310 0.492 8.217 9.484 mp_sum_l 887 5.1 5.784 9.333 5.784 9.333 ls_scf_post 1 4.0 0.072 0.312 9.165 9.280 dbcsr_mm_accdrv_process_sort 3754 11.4 7.783 8.991 7.783 8.991 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 7.140 mp_irecv_dv 2335 11.1 2.444 7.091 2.444 7.091 multiply_cannon_sync_h2d 888 9.7 6.014 7.086 6.014 7.086 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.427 6.839 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.710 6.262 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.479 5.977 write_mo_free_results 1 5.0 1.820 4.555 5.405 5.559 arnoldi_extremal 4 6.8 0.000 0.000 5.428 5.454 arnoldi_normal_ev 4 7.8 0.001 0.007 5.428 5.454 mp_waitany 462 12.2 3.322 5.177 3.322 5.177 build_subspace 16 8.4 0.014 0.020 5.072 5.078 transfer_rs2pw 14 8.9 0.000 0.000 3.140 4.932 calculate_norms 1584 9.8 4.385 4.919 4.385 4.919 transfer_rs2pw_150 5 9.2 0.037 0.044 3.066 4.860 calculate_hirshfeld_normalizat 1 6.0 0.056 0.057 2.874 4.653 calculate_atom 2 8.0 0.000 0.000 2.566 4.179 calculate_atom_restricted 2 9.0 2.302 3.804 2.566 4.179 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.548 3.881 ls_scf_store_result 1 5.0 0.000 0.000 3.672 3.866 mp_allgather_i34 111 8.7 0.872 3.838 0.872 3.838 dbcsr_matrix_vector_mult_local 304 10.0 3.011 3.590 3.013 3.592 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.184 3.402 dbcsr_data_new 4116 9.9 2.103 2.449 2.103 2.449 make_images_sizes 222 9.7 0.000 0.000 1.081 2.436 mp_alltoall_i44 222 10.7 1.081 2.435 1.081 2.435 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=119.593000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2224.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 3.346153E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.583 1.016 123.936 123.937 qs_energies 1 2.0 0.122 0.396 121.706 122.067 ls_scf 1 3.0 0.145 0.389 119.808 119.948 dbcsr_multiply_generic 111 6.7 0.018 0.022 79.545 80.103 ls_scf_main 1 4.0 0.052 0.151 59.759 59.760 multiply_cannon 111 7.7 0.048 0.082 51.922 55.710 density_matrix_trs4 2 5.0 0.250 0.767 53.277 53.596 multiply_cannon_loop 111 8.7 0.155 0.185 46.949 50.052 ls_scf_init_scf 1 4.0 0.001 0.002 43.497 43.499 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.686 31.771 mp_waitall_1 6369 11.0 22.936 29.908 22.936 29.908 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.009 29.051 29.066 multiply_cannon_multrec 1332 9.7 14.097 17.049 22.185 24.527 make_m2s 222 7.7 0.007 0.008 21.190 22.560 make_images 222 8.7 3.133 3.598 21.140 22.512 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.379 16.665 ls_scf_post 1 4.0 0.018 0.075 16.407 16.560 make_images_data 222 9.7 0.005 0.017 11.795 13.394 write_mo_free_results 1 5.0 1.603 3.202 13.085 13.211 hybrid_alltoall_any 227 10.6 0.796 3.762 11.210 12.793 ls_scf_initial_guess 1 5.0 0.000 0.000 11.809 11.910 ls_scf_qs_atomic_guess 1 6.0 0.546 4.439 11.809 11.910 mp_sum_d 1061 5.9 5.467 11.361 5.467 11.361 dbcsr_dot_sd 53 6.4 0.565 0.616 5.107 10.459 mp_sum_dv 2129 10.8 8.697 10.227 8.697 10.227 calculate_atomic_block_dm 1 7.0 3.950 6.020 9.042 9.689 hirshfeld_integration 1 6.0 1.262 9.116 9.295 9.390 dbcsr_mm_accdrv_process 3641 10.4 0.284 0.480 7.722 9.273 mp_sum_l 887 5.1 5.394 9.257 5.394 9.257 dbcsr_mm_accdrv_process_sort 3641 11.4 7.210 8.696 7.210 8.696 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.095 6.025 multiply_cannon_sync_h2d 1332 9.7 5.424 6.008 5.424 6.008 mp_irecv_dv 3229 10.9 2.069 5.952 2.069 5.952 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.107 5.747 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.227 5.646 arnoldi_extremal 4 6.8 0.000 0.002 5.298 5.313 arnoldi_normal_ev 4 7.8 0.002 0.005 5.297 5.313 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.592 5.209 build_subspace 16 8.4 0.015 0.021 4.953 4.961 calculate_norms 2376 9.8 4.172 4.501 4.172 4.501 mp_allgather_i34 111 8.7 2.103 4.302 2.103 4.302 mp_waitany 378 12.2 2.465 4.142 2.465 4.142 transfer_rs2pw 14 8.9 0.000 0.000 2.347 3.926 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 3.590 3.907 transfer_rs2pw_150 5 9.2 0.042 0.045 2.285 3.864 dbcsr_matrix_vector_mult_local 304 10.0 3.182 3.676 3.184 3.678 calculate_hirshfeld_normalizat 1 6.0 0.063 0.069 2.094 3.663 ls_scf_store_result 1 5.0 0.000 0.000 3.284 3.482 dbcsr_sort_data 658 11.4 3.121 3.391 3.121 3.391 dbcsr_special_finalize 555 9.7 0.006 0.007 2.883 3.220 dbcsr_merge_single_wm 555 10.7 0.545 0.671 2.874 3.212 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.075 3.186 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.873 2.875 rebuild_ks_matrix 3 7.3 0.000 0.000 2.851 2.853 qs_ks_build_kohn_sham_matrix 3 8.3 0.008 0.057 2.851 2.853 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=123.937000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2771.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 4.771295E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.704 0.755 103.795 103.796 qs_energies 1 2.0 0.000 0.000 102.293 102.296 ls_scf 1 3.0 0.000 0.000 100.345 100.348 dbcsr_multiply_generic 111 6.7 0.017 0.019 71.777 72.033 ls_scf_main 1 4.0 0.000 0.000 57.715 57.715 multiply_cannon 111 7.7 0.087 0.149 52.966 56.083 multiply_cannon_loop 111 8.7 0.092 0.112 50.268 52.117 density_matrix_trs4 2 5.0 0.002 0.003 50.620 50.723 ls_scf_init_scf 1 4.0 0.000 0.001 37.539 37.542 mp_waitall_1 5436 11.0 24.648 29.076 24.648 29.076 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.517 28.548 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.402 26.418 multiply_cannon_multrec 444 9.7 13.755 16.171 20.942 23.080 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.485 16.205 make_m2s 222 7.7 0.005 0.005 13.580 14.584 make_images 222 8.7 2.037 2.480 13.513 14.514 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.649 14.277 hybrid_alltoall_any 227 10.6 0.802 3.824 8.117 9.802 make_images_data 222 9.7 0.003 0.004 8.323 9.725 ls_scf_initial_guess 1 5.0 0.000 0.000 9.022 9.091 ls_scf_qs_atomic_guess 1 6.0 0.000 0.000 9.022 9.091 multiply_cannon_sync_h2d 444 9.7 6.656 8.189 6.656 8.189 dbcsr_mm_accdrv_process 3003 10.4 0.363 0.404 6.883 8.013 dbcsr_mm_accdrv_process_sort 3003 11.4 6.521 7.612 6.521 7.612 calculate_atomic_block_dm 1 7.0 6.380 6.448 6.957 7.026 arnoldi_extremal 4 6.8 0.000 0.000 6.407 6.423 arnoldi_normal_ev 4 7.8 0.001 0.004 6.407 6.423 build_subspace 16 8.4 0.015 0.019 6.012 6.022 mp_sum_l 887 5.1 3.309 6.000 3.309 6.000 ls_scf_post 1 4.0 0.000 0.000 5.091 5.094 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.354 4.862 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.491 4.697 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.394 4.651 dbcsr_matrix_vector_mult_local 304 10.0 3.685 4.161 3.687 4.163 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.576 3.905 mp_irecv_dv 1241 11.2 1.563 3.879 1.563 3.879 mp_allgather_i34 111 8.7 1.273 3.865 1.273 3.865 calculate_norms 792 9.8 3.610 3.770 3.610 3.770 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.580 3.654 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.256 make_images_sizes 222 9.7 0.000 0.000 0.879 3.241 mp_alltoall_i44 222 10.7 0.879 3.241 0.879 3.241 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.916 2.917 rebuild_ks_matrix 3 7.3 0.000 0.000 2.884 2.885 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.884 2.885 dbcsr_finalize 304 7.8 0.062 0.076 2.197 2.311 dbcsr_data_new 4608 9.7 1.790 2.302 1.790 2.302 dbcsr_merge_all 275 8.9 0.480 0.536 2.056 2.153 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=103.796000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3745.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_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 8.883134E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.121 0.135 107.107 107.107 qs_energies 1 2.0 0.000 0.000 104.738 104.741 ls_scf 1 3.0 0.000 0.000 101.794 101.796 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.932 75.101 ls_scf_main 1 4.0 0.000 0.000 63.992 63.992 density_matrix_trs4 2 5.0 0.002 0.003 54.943 55.022 multiply_cannon 111 7.7 0.145 0.362 48.492 50.281 multiply_cannon_loop 111 8.7 0.098 0.100 45.447 46.219 ls_scf_init_scf 1 4.0 0.010 0.011 33.963 33.964 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.357 32.380 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.639 29.649 mp_waitall_1 4527 11.1 21.781 25.945 21.781 25.945 make_m2s 222 7.7 0.005 0.005 22.630 23.745 make_images 222 8.7 3.568 3.876 22.522 23.637 multiply_cannon_multrec 444 9.7 17.861 18.515 22.574 23.267 hybrid_alltoall_any 227 10.6 1.656 3.631 12.833 15.733 make_images_data 222 9.7 0.003 0.004 13.034 15.173 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.145 10.980 multiply_cannon_sync_h2d 444 9.7 8.792 8.837 8.792 8.837 arnoldi_extremal 4 6.8 0.000 0.000 7.606 7.619 arnoldi_normal_ev 4 7.8 0.002 0.009 7.606 7.619 build_subspace 16 8.4 0.026 0.036 7.055 7.063 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.619 5.735 dbcsr_matrix_vector_mult_local 304 10.0 5.041 5.350 5.044 5.352 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.141 5.240 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.895 5.154 dbcsr_mm_accdrv_process 1814 10.4 0.265 0.362 4.527 4.665 dbcsr_mm_accdrv_process_sort 1814 11.4 4.193 4.338 4.193 4.338 ls_scf_post 1 4.0 0.000 0.000 3.838 3.841 mp_allgather_i34 111 8.7 1.134 3.703 1.134 3.703 make_images_sizes 222 9.7 0.000 0.000 1.467 3.657 mp_alltoall_i44 222 10.7 1.467 3.657 1.467 3.657 ls_scf_store_result 1 5.0 0.000 0.000 3.516 3.553 calculate_norms 792 9.8 3.230 3.280 3.230 3.280 dbcsr_finalize 304 7.8 0.082 0.090 3.083 3.189 dbcsr_merge_all 275 8.9 0.887 0.920 2.865 2.965 qs_energies_init_hamiltonians 1 3.0 0.002 0.007 2.914 2.914 dbcsr_complete_redistribute 5 7.6 1.428 1.477 2.765 2.884 matrix_ls_to_qs 2 6.0 0.000 0.000 2.396 2.526 dbcsr_sort_data 325 11.1 2.440 2.512 2.440 2.512 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.493 2.495 mp_sum_l 887 5.1 1.422 2.432 1.422 2.432 dbcsr_new_transposed 4 7.5 0.277 0.323 2.412 2.429 rebuild_ks_matrix 3 7.3 0.000 0.000 2.427 2.429 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.427 2.429 dbcsr_data_new 6591 9.6 1.868 2.370 1.868 2.370 dbcsr_frobenius_norm 74 6.6 2.057 2.130 2.200 2.240 dbcsr_add_d 103 6.2 0.000 0.000 2.129 2.211 dbcsr_add_anytype 103 7.2 0.859 0.891 2.128 2.210 dbcsr_data_release 12724 10.6 1.983 2.183 1.983 2.183 dbcsr_redistribute 4 8.5 1.369 1.432 2.107 2.148 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.107000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7029.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1ba8f624980ca58d981f891c3c702a2436a5f6a5_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 588.603392E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 909035223. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.055 0.150 327.950 327.952 qs_mol_dyn_low 1 2.0 0.005 0.023 326.637 326.659 qs_forces 5 3.8 0.005 0.066 326.478 326.524 qs_energies 5 4.8 0.001 0.014 322.744 322.769 scf_env_do_scf 5 5.8 0.000 0.001 307.318 307.321 scf_env_do_scf_inner_loop 105 6.6 0.008 0.051 269.228 269.240 qs_scf_new_mos 105 7.6 0.000 0.001 214.892 215.034 qs_scf_loop_do_ot 105 8.6 0.001 0.001 214.891 215.033 ot_scf_mini 105 9.6 0.003 0.004 204.655 204.814 dbcsr_multiply_generic 1445 12.2 0.125 0.133 139.422 140.025 velocity_verlet 4 3.0 0.004 0.011 126.265 126.266 multiply_cannon 1445 13.2 0.281 0.293 116.568 119.881 multiply_cannon_loop 1445 14.2 2.846 3.017 113.873 115.568 qs_ot_get_p 112 10.4 0.001 0.001 108.761 109.154 qs_ot_p2m_diag 40 11.0 0.020 0.030 95.715 95.835 cp_dbcsr_syevd 40 12.0 0.002 0.002 91.901 91.904 cp_fm_syevd 40 13.0 0.000 0.000 85.221 85.411 cp_fm_redistribute_end 40 14.0 39.653 79.146 39.666 79.153 cp_fm_syevd_base 40 14.0 39.472 78.968 39.472 78.968 ot_mini 105 10.6 0.001 0.002 64.744 64.875 mp_waitall_1 488190 16.1 42.084 50.013 42.084 50.013 multiply_cannon_multrec 69360 15.2 29.370 34.353 39.312 44.353 qs_ot_get_derivative 55 11.6 0.001 0.001 42.757 42.920 init_scf_loop 7 6.6 0.000 0.006 38.022 38.025 multiply_cannon_metrocomm3 69360 15.2 0.199 0.214 27.538 37.647 rebuild_ks_matrix 110 8.4 0.000 0.000 34.847 35.023 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.014 34.847 35.023 multiply_cannon_sync_h2d 69360 15.2 28.742 32.736 28.742 32.736 prepare_preconditioner 7 7.6 0.000 0.000 32.343 32.377 make_preconditioner 7 8.6 0.000 0.002 32.343 32.377 qs_ks_update_qs_env 112 7.6 0.001 0.001 31.901 32.058 qs_rho_update_rho_low 110 7.6 0.001 0.002 26.750 26.999 calculate_rho_elec 110 8.6 0.029 0.032 26.750 26.998 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.220 23.431 apply_single 62 13.6 0.000 0.000 23.220 23.431 make_full_inverse_cholesky 7 9.6 0.000 0.000 23.190 23.264 ot_new_cg_direction 55 11.6 0.001 0.003 21.183 21.184 density_rs2pw 110 9.6 0.005 0.007 20.379 20.728 transfer_rs2pw 445 10.6 0.007 0.008 16.398 16.869 cp_fm_cholesky_invert 7 10.6 16.041 16.058 16.041 16.058 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.722 15.949 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.240 15.371 mp_sum_l 4764 12.2 13.673 14.525 13.673 14.525 sum_up_and_integrate 60 10.3 0.028 0.031 13.641 13.654 integrate_v_rspace 60 11.3 0.002 0.012 13.613 13.626 pw_transfer 1645 12.4 0.080 0.101 13.218 13.539 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 13.078 13.394 init_scf_run 5 5.8 0.000 0.001 12.529 12.530 scf_env_initial_rho_setup 5 6.8 0.000 0.001 12.529 12.530 calculate_dm_sparse 110 9.5 0.000 0.001 11.878 12.088 check_diag 80 13.5 8.597 8.912 11.670 11.848 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.515 11.592 fft_wrap_pw1pw2_240 915 15.0 1.127 1.224 11.136 11.473 qs_vxc_create 110 10.4 0.003 0.005 10.948 11.016 dbcsr_mm_accdrv_process 154766 15.8 6.190 6.413 9.811 10.635 transfer_rs2pw_30 110 11.6 1.239 1.302 9.084 10.628 mp_sendrecv_dv 168740 12.6 10.375 10.571 10.375 10.571 fft3d_pb 915 16.0 2.387 2.752 9.348 9.732 potential_pw2rs 60 12.3 0.003 0.003 9.428 9.510 make_m2s 2890 13.2 0.077 0.084 8.838 9.386 make_images 2890 14.2 0.245 0.265 8.734 9.279 make_full_single_inverse 7 9.6 0.001 0.003 8.767 8.801 multiply_cannon_metrocomm1 69360 15.2 0.100 0.107 5.314 8.399 transfer_pw2rs 245 13.2 0.003 0.004 8.064 8.135 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.633 7.889 acc_transpose_blocks 69360 15.2 0.365 0.385 6.968 7.639 xc_vxc_pw_create 60 11.3 0.039 0.049 7.359 7.428 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.295 7.312 mp_alltoall_z22v 2340 17.7 6.511 6.977 6.511 6.977 calculate_first_density_matrix 1 7.0 0.000 0.004 6.763 6.778 xc_pw_derive 510 13.4 0.005 0.007 6.651 6.724 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 6.630 6.682 cp_fm_cholesky_decompose 14 10.2 6.620 6.628 6.620 6.628 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=327.952000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.400000, yerr=2.059126 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 1ba8f624980ca58d981f891c3c702a2436a5f6a5 Summary: empty Status: OK