=== 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: 75b52d3e1f8e37df66ca1512279bcee4680abde6 ################# 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 2022.11.001, 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/01 job id: 47935697 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/02 job id: 47935700 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/03 job id: 47935701 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/04 job id: 47935702 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/05 job id: 47935704 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/06 job id: 47935706 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/07 job id: 47935707 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/08 job id: 47935709 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/09 job id: 47935710 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/10 job id: 47935713 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/11 job id: 47935714 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/12 job id: 47935715 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/13 job id: 47935717 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/14 job id: 47935719 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/15 job id: 47935721 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/16 job id: 47935723 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/17 job id: 47935724 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/18 job id: 47935727 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/19 job id: 47935730 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/20 job id: 47935732 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/21 job id: 47935735 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/22 job id: 47935739 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/23 job id: 47935740 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/24 job id: 47935742 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/25 job id: 47935744 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/26 job id: 47935747 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/27 job id: 47935750 --- 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/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 0.054 0.119 134.707 134.707 farming_run 1 2.0 133.992 133.995 134.581 134.583 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.500660E+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 0.026 114.564 114.564 qs_energies 1 2.0 0.000 0.000 114.371 114.373 mp2_main 1 3.0 0.000 0.000 112.304 112.307 mp2_gpw_main 1 4.0 0.027 0.033 111.313 111.315 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.279 92.780 mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.862 55.364 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.171 41.254 46.457 get_2c_integrals 1 6.0 0.008 0.009 36.497 37.245 integrate_v_rspace 273 8.0 0.441 0.456 24.684 29.678 pw_transfer 6555 10.6 0.376 0.385 27.270 27.662 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.913 26.374 grid_integrate_task_list 273 9.0 20.502 25.954 20.502 25.954 fft_wrap_pw1pw2_100 2178 12.4 1.151 1.203 23.437 23.909 compute_2c_integrals 1 7.0 0.002 0.002 19.128 19.129 rpa_ri_compute_en 1 5.0 0.019 0.022 18.918 19.085 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.774 18.853 mp2_eri_2c_integrate_gpw 1 9.0 2.381 2.425 18.771 18.850 cp_fm_cholesky_decompose 12 8.2 17.293 18.033 17.293 18.033 cholesky_decomp 1 7.0 0.000 0.000 16.207 16.945 fft3d_s 5443 13.4 16.056 16.488 16.078 16.508 ao_to_mo_and_store_B_mult_1 272 7.0 10.771 15.310 10.771 15.310 calculate_wavefunction 272 8.0 5.394 5.548 12.476 13.114 rpa_num_int 1 6.0 0.000 0.000 10.620 10.629 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.598 10.613 calc_mat_Q 8 8.0 0.000 0.000 9.464 9.553 contract_S_to_Q 8 9.0 0.000 0.000 8.884 8.975 calc_potential_gpw 544 9.5 0.005 0.006 8.258 8.599 parallel_gemm_fm 14 9.1 0.000 0.000 8.482 8.569 parallel_gemm_fm_cosma 14 10.1 8.482 8.569 8.482 8.569 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.162 8.362 potential_pw2rs 545 10.0 0.108 0.110 7.638 8.259 create_integ_mat 1 6.0 0.013 0.027 7.705 7.714 collocate_single_gaussian 272 10.0 0.039 0.042 7.418 7.604 array2fm 1 7.0 0.000 0.000 6.703 7.165 pw_scatter_s 2720 13.7 4.427 4.541 4.427 4.541 pw_gather_s 2722 13.2 3.874 4.162 3.874 4.162 array2fm_buffer_send 1 8.0 2.986 3.180 2.986 3.180 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.315171, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2817.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 0.072 0.081 403.054 403.055 farming_run 1 2.0 402.105 402.117 402.971 403.011 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.240199E+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 3881164. 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 0.009 0.031 208.627 208.628 qs_energies 1 2.0 0.000 0.000 208.405 208.415 scf_env_do_scf 1 3.0 0.000 0.000 106.190 106.190 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.277 105.283 rebuild_ks_matrix 4 6.0 0.000 0.000 105.276 105.282 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 105.276 105.282 hfx_ks_matrix 4 8.0 0.001 0.001 104.898 104.902 integrate_four_center 4 9.0 0.144 0.460 104.897 104.902 mp2_main 1 3.0 0.000 0.000 101.921 101.930 mp2_gpw_main 1 4.0 0.048 0.065 101.074 101.085 integrate_four_center_main 4 10.0 0.121 0.616 96.643 99.203 integrate_four_center_bin 262 11.0 96.521 99.024 96.521 99.024 init_scf_loop 1 4.0 0.000 0.000 91.926 91.926 mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.368 75.492 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.992 55.116 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.161 41.688 46.665 integrate_v_rspace 95 8.0 0.396 0.569 28.064 32.872 pw_transfer 2240 10.6 0.144 0.164 29.911 30.306 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.925 29.360 ao_to_mo_and_store_B_mult_1 91 7.0 10.627 28.952 10.627 28.952 mp2_ri_gpw_compute_en 1 5.0 0.057 0.066 26.544 28.587 grid_integrate_task_list 95 9.0 23.365 28.370 23.365 28.370 fft_wrap_pw1pw2_100 730 12.4 1.266 1.436 26.646 27.113 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.900 24.771 24.780 get_2c_integrals 1 6.0 0.000 0.000 20.271 20.311 compute_2c_integrals 1 7.0 0.002 0.003 19.258 19.262 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.835 19.134 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.853 18.834 19.133 fft3d_s 1823 13.4 18.439 18.745 18.452 18.758 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.262 14.262 calculate_wavefunction 91 8.0 2.012 2.049 9.737 9.947 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.585 8.823 9.296 potential_pw2rs 186 10.0 0.033 0.034 8.619 9.168 local_gemm 172 8.0 8.267 8.731 8.267 8.731 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.233 8.564 collocate_single_gaussian 91 10.0 0.017 0.024 7.875 8.165 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.524 7.727 8.160 calc_potential_gpw 182 9.5 0.002 0.003 7.912 8.151 mp_sync 37 10.5 2.922 6.438 2.922 6.438 mp2_ri_gpw_compute_en_ener 172 7.0 6.334 6.427 6.334 6.427 mp_sendrecv_dm3 2068 8.0 5.747 6.167 5.747 6.167 pw_gather_s 912 13.2 4.918 5.317 4.918 5.317 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.076037, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1500.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 451.616768E+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 588782. 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 0.022 0.094 62.764 62.765 qs_mol_dyn_low 1 2.0 0.004 0.006 62.306 62.313 qs_forces 11 3.9 0.004 0.020 62.238 62.239 qs_energies 11 4.9 0.009 0.067 60.752 60.765 scf_env_do_scf 11 5.9 0.001 0.007 47.730 47.730 scf_env_do_scf_inner_loop 108 6.5 0.011 0.079 45.568 45.568 dbcsr_multiply_generic 2286 12.5 0.095 0.099 41.536 41.982 qs_scf_new_mos 108 7.5 0.000 0.001 35.419 35.735 qs_scf_loop_do_ot 108 8.5 0.001 0.001 35.419 35.734 multiply_cannon 2286 13.5 0.191 0.202 33.328 35.146 multiply_cannon_loop 2286 14.5 1.830 1.944 32.685 34.529 ot_scf_mini 108 9.5 0.003 0.012 33.678 33.905 velocity_verlet 10 3.0 0.003 0.015 26.997 26.998 ot_mini 108 10.5 0.001 0.002 20.644 20.912 mp_waitall_1 245248 16.5 12.507 18.722 12.507 18.722 qs_ot_get_derivative 108 11.5 0.001 0.002 17.595 17.787 multiply_cannon_metrocomm3 54864 15.5 0.072 0.078 9.525 16.662 init_scf_run 11 5.9 0.000 0.002 11.527 11.527 scf_env_initial_rho_setup 11 6.9 0.001 0.012 11.526 11.527 multiply_cannon_multrec 54864 15.5 3.622 5.695 7.517 10.901 calculate_first_density_matrix 1 7.0 0.001 0.011 9.186 9.198 qs_ot_get_p 119 10.4 0.001 0.001 8.270 8.522 mp_sum_l 7287 12.8 6.349 8.080 6.349 8.080 rebuild_ks_matrix 119 8.3 0.000 0.000 7.910 8.059 qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.049 7.909 8.059 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.986 7.129 multiply_cannon_sync_h2d 54864 15.5 5.115 6.480 5.115 6.480 calculate_dm_sparse 119 9.5 0.000 0.001 6.266 6.434 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.013 6.429 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.960 6.108 acc_transpose_blocks 54864 15.5 0.229 0.252 5.397 6.035 multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 2.384 5.890 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.532 5.537 dbcsr_mm_accdrv_process 76910 16.1 1.832 2.895 3.809 5.472 qs_ot_p2m_diag 50 11.0 0.004 0.007 5.337 5.381 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.235 5.301 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.712 4.747 qs_rho_update_rho_low 119 7.7 0.001 0.006 4.351 4.547 calculate_rho_elec 119 8.7 0.015 0.043 4.350 4.547 cp_dbcsr_syevd 50 12.0 0.003 0.004 4.474 4.474 sum_up_and_integrate 119 10.3 0.014 0.030 4.458 4.464 integrate_v_rspace 119 11.3 0.003 0.012 4.444 4.453 acc_transpose_blocks_kernels 54864 16.5 0.246 0.384 3.913 4.314 cp_fm_diag_elpa 50 13.0 0.000 0.001 4.282 4.283 cp_fm_redistribute_end 50 14.0 2.185 4.259 2.191 4.262 cp_fm_diag_elpa_base 50 14.0 2.066 4.164 2.070 4.172 jit_kernel_transpose 5 15.5 3.667 3.956 3.667 3.956 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.949 3.140 apply_single 119 13.6 0.000 0.000 2.949 3.140 rs_pw_transfer 974 11.9 0.012 0.013 2.714 2.866 ot_diis_step 108 11.5 0.006 0.011 2.752 2.753 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.585 2.660 jit_kernel_multiply 13 15.8 1.914 2.492 1.914 2.492 density_rs2pw 119 9.7 0.005 0.010 2.238 2.409 wfi_extrapolate 11 7.9 0.003 0.022 2.170 2.171 init_scf_loop 11 6.9 0.002 0.017 2.144 2.145 grid_integrate_task_list 119 12.3 2.005 2.123 2.005 2.123 mp_sum_d 4135 12.0 1.504 2.121 1.504 2.121 potential_pw2rs 119 12.3 0.004 0.004 1.818 1.831 pw_transfer 1439 11.6 0.052 0.056 1.748 1.821 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.672 1.747 make_m2s 4572 13.5 0.053 0.055 1.583 1.630 make_images 4572 14.5 0.133 0.138 1.501 1.547 mp_alltoall_d11v 2130 13.8 1.337 1.544 1.337 1.544 acc_transpose_blocks_sync 164592 16.5 1.208 1.441 1.208 1.441 mp_waitany 12084 13.8 1.298 1.434 1.298 1.434 grid_collocate_task_list 119 9.7 1.345 1.427 1.345 1.427 fft3d_ps 1201 14.6 0.369 0.477 1.310 1.379 fft_wrap_pw1pw2_140 487 13.2 0.190 0.208 1.262 1.339 dbcsr_dot_sd 1205 11.9 0.049 0.059 0.822 1.257 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=62.765000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.517632E+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 505937. 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 0.059 0.109 46.564 46.565 qs_mol_dyn_low 1 2.0 0.010 0.059 46.019 46.260 qs_forces 11 3.9 0.014 0.023 45.950 45.959 qs_energies 11 4.9 0.003 0.022 44.228 44.250 scf_env_do_scf 11 5.9 0.001 0.001 32.347 32.350 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.810 29.810 dbcsr_multiply_generic 2286 12.5 0.104 0.108 28.340 28.705 multiply_cannon 2286 13.5 0.209 0.217 23.257 24.693 multiply_cannon_loop 2286 14.5 1.193 1.254 22.093 23.522 qs_scf_new_mos 108 7.5 0.001 0.001 20.659 20.886 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.659 20.885 ot_scf_mini 108 9.5 0.003 0.003 19.750 19.912 velocity_verlet 10 3.0 0.001 0.002 18.611 18.612 mp_waitall_1 200699 16.5 8.881 13.610 8.881 13.610 ot_mini 108 10.5 0.001 0.001 12.144 12.370 multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 7.106 12.358 init_scf_run 11 5.9 0.000 0.002 10.544 10.545 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.544 10.545 qs_ot_get_derivative 108 11.5 0.001 0.001 9.772 9.934 calculate_first_density_matrix 1 7.0 0.000 0.002 9.020 9.024 multiply_cannon_multrec 27432 15.5 1.821 4.114 6.119 8.884 rebuild_ks_matrix 119 8.3 0.000 0.000 7.251 7.399 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.251 7.398 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.408 6.544 dbcsr_mm_accdrv_process 47894 16.0 3.381 5.649 4.216 6.312 calculate_dm_sparse 119 9.5 0.000 0.001 5.416 5.500 acc_transpose_blocks 27432 15.5 0.115 0.120 4.663 4.941 qs_ot_get_p 119 10.4 0.001 0.001 4.683 4.903 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.872 4.874 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.679 4.718 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.617 4.629 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.711 4.544 sum_up_and_integrate 119 10.3 0.025 0.028 4.149 4.156 mp_sum_l 7287 12.8 2.040 4.151 2.040 4.151 integrate_v_rspace 119 11.3 0.002 0.002 4.124 4.134 multiply_cannon_metrocomm1 27432 15.5 0.033 0.036 0.566 4.025 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.789 3.914 calculate_rho_elec 119 8.7 0.021 0.024 3.789 3.913 acc_transpose_blocks_kernels 27432 16.5 0.187 0.275 3.702 3.862 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.998 3.682 apply_single 119 13.6 0.000 0.000 2.998 3.682 jit_kernel_transpose 5 15.5 3.515 3.612 3.515 3.612 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.062 3.083 rs_pw_transfer 974 11.9 0.010 0.011 2.585 3.036 make_m2s 4572 13.5 0.052 0.054 2.611 2.945 make_images 4572 14.5 0.205 0.245 2.523 2.860 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.663 2.663 init_scf_loop 11 6.9 0.004 0.031 2.513 2.516 density_rs2pw 119 9.7 0.004 0.004 2.049 2.510 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.334 2.419 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.336 2.337 ot_diis_step 108 11.5 0.010 0.011 2.322 2.323 cp_fm_redistribute_end 50 14.0 1.186 2.310 1.190 2.313 multiply_cannon_sync_h2d 27432 15.5 1.709 2.298 1.709 2.298 cp_fm_diag_elpa_base 50 14.0 1.091 2.211 1.119 2.252 grid_integrate_task_list 119 12.3 1.828 1.961 1.828 1.961 pw_transfer 1439 11.6 0.065 0.070 1.913 1.950 jit_kernel_multiply 10 16.3 0.777 1.912 0.777 1.912 potential_pw2rs 119 12.3 0.006 0.006 1.873 1.886 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.821 1.860 make_images_data 4572 15.5 0.047 0.054 1.241 1.583 prepare_preconditioner 11 7.9 0.000 0.001 1.534 1.561 make_preconditioner 11 8.9 0.003 0.025 1.534 1.561 fft_wrap_pw1pw2_140 487 13.2 0.203 0.212 1.455 1.493 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.431 1.490 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.110 1.478 wfi_extrapolate 11 7.9 0.001 0.001 1.462 1.462 grid_collocate_task_list 119 9.7 1.280 1.425 1.280 1.425 fft3d_ps 1201 14.6 0.520 0.577 1.370 1.403 mp_alltoall_d11v 2130 13.8 1.204 1.359 1.204 1.359 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.250 qs_energies_init_hamiltonians 11 5.9 0.001 0.007 1.067 1.086 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.148 0.615 1.067 mp_waitany 5720 13.7 0.586 1.053 0.586 1.053 mp_sum_d 4135 12.0 0.572 1.046 0.572 1.046 mp_allgather_i34 2286 14.5 0.583 0.997 0.583 0.997 acc_transpose_blocks_sync 82296 16.5 0.820 0.942 0.820 0.942 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.917 0.931 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=46.565000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.909091, yerr=1.676281 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.925184E+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 1607886. 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 0.131 0.232 36.317 36.319 qs_mol_dyn_low 1 2.0 0.009 0.028 34.971 34.979 qs_forces 11 3.9 0.005 0.013 34.908 34.914 qs_energies 11 4.9 0.007 0.028 33.323 33.333 scf_env_do_scf 11 5.9 0.001 0.001 25.774 25.774 scf_env_do_scf_inner_loop 108 6.5 0.008 0.026 23.358 23.359 dbcsr_multiply_generic 2286 12.5 0.247 0.252 18.973 19.078 multiply_cannon 2286 13.5 0.193 0.202 15.473 16.072 multiply_cannon_loop 2286 14.5 0.851 0.896 14.667 15.373 qs_scf_new_mos 108 7.5 0.001 0.001 15.236 15.258 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.235 15.257 velocity_verlet 10 3.0 0.002 0.002 15.255 15.257 ot_scf_mini 108 9.5 0.002 0.003 14.483 14.502 ot_mini 108 10.5 0.001 0.001 8.933 8.955 qs_ot_get_derivative 108 11.5 0.001 0.001 7.457 7.476 multiply_cannon_multrec 18288 15.5 1.879 2.925 6.937 7.279 rebuild_ks_matrix 119 8.3 0.000 0.000 6.328 6.348 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.327 6.348 init_scf_run 11 5.9 0.001 0.010 6.040 6.044 scf_env_initial_rho_setup 11 6.9 0.002 0.010 6.039 6.044 dbcsr_mm_accdrv_process 38222 16.0 4.882 5.732 4.965 5.797 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.579 5.599 calculate_first_density_matrix 1 7.0 0.003 0.010 4.818 4.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.047 4.050 sum_up_and_integrate 119 10.3 0.031 0.031 3.912 3.917 integrate_v_rspace 119 11.3 0.003 0.003 3.881 3.889 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.774 3.803 mp_waitall_1 158411 16.6 2.663 3.795 2.663 3.795 acc_transpose_blocks 18288 15.5 0.079 0.080 3.404 3.474 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.439 3.450 calculate_rho_elec 119 8.7 0.031 0.032 3.439 3.449 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.864 3.401 qs_ot_get_p 119 10.4 0.001 0.001 3.340 3.369 rs_pw_transfer 974 11.9 0.010 0.012 2.343 2.643 acc_transpose_blocks_kernels 18288 16.5 0.216 0.223 2.579 2.588 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.481 2.459 init_scf_loop 11 6.9 0.001 0.004 2.399 2.400 jit_kernel_transpose 5 15.6 2.363 2.366 2.363 2.366 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.938 2.342 apply_single 119 13.6 0.000 0.000 1.938 2.341 qs_ot_p2m_diag 50 11.0 0.017 0.041 2.256 2.261 density_rs2pw 119 9.7 0.004 0.004 1.918 2.202 make_m2s 4572 13.5 0.044 0.046 1.915 2.095 make_images 4572 14.5 0.194 0.207 1.831 2.010 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.958 1.964 grid_integrate_task_list 119 12.3 1.817 1.912 1.817 1.912 pw_transfer 1439 11.6 0.065 0.069 1.891 1.899 calculate_dm_sparse 119 9.5 0.000 0.000 1.855 1.862 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.798 1.809 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.692 1.701 cp_fm_diag_elpa_base 50 14.0 1.669 1.679 1.690 1.699 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.679 1.690 potential_pw2rs 119 12.3 0.007 0.008 1.667 1.673 prepare_preconditioner 11 7.9 0.000 0.000 1.612 1.614 make_preconditioner 11 8.9 0.000 0.001 1.612 1.614 mp_sum_l 7287 12.8 1.124 1.589 1.124 1.589 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.465 1.554 fft_wrap_pw1pw2_140 487 13.2 0.258 0.276 1.459 1.471 ot_diis_step 108 11.5 0.011 0.011 1.460 1.461 grid_collocate_task_list 119 9.7 1.245 1.373 1.245 1.373 fft3d_ps 1201 14.6 0.528 0.547 1.281 1.295 multiply_cannon_sync_h2d 18288 15.5 1.060 1.251 1.060 1.251 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.205 1.214 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.198 1.202 wfi_extrapolate 11 7.9 0.001 0.001 1.159 1.159 make_images_data 4572 15.5 0.047 0.051 0.823 1.015 mp_waitany 9880 13.7 0.652 0.981 0.652 0.981 rs_pw_transfer_RS2PW_140 130 11.5 0.134 0.153 0.665 0.962 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.932 0.948 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.693 0.900 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.819 0.821 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.732 0.800 acc_transpose_blocks_sync 54864 16.5 0.726 0.798 0.726 0.798 jit_kernel_multiply 4 15.0 0.025 0.790 0.025 0.790 mp_alltoall_d11v 2130 13.8 0.636 0.778 0.636 0.778 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 0.676 0.743 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=36.319000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.954017 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 558.297088E+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 0.036 0.042 39.031 39.031 qs_mol_dyn_low 1 2.0 0.003 0.003 38.544 38.551 qs_forces 11 3.9 0.011 0.018 38.485 38.487 qs_energies 11 4.9 0.001 0.001 36.737 36.752 scf_env_do_scf 11 5.9 0.000 0.001 29.616 29.617 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 26.242 26.242 dbcsr_multiply_generic 2286 12.5 0.203 0.288 21.763 21.871 velocity_verlet 10 3.0 0.001 0.002 18.626 18.628 multiply_cannon 2286 13.5 0.217 0.225 17.868 18.292 qs_scf_new_mos 108 7.5 0.001 0.001 17.772 17.826 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.771 17.826 multiply_cannon_loop 2286 14.5 1.529 1.632 16.916 17.254 ot_scf_mini 108 9.5 0.002 0.003 16.744 16.799 ot_mini 108 10.5 0.001 0.001 10.264 10.327 multiply_cannon_multrec 27432 15.5 2.453 3.170 8.998 9.304 qs_ot_get_derivative 108 11.5 0.001 0.001 8.387 8.441 dbcsr_mm_accdrv_process 47916 15.9 5.938 7.698 6.440 7.759 rebuild_ks_matrix 119 8.3 0.000 0.000 6.604 6.652 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.604 6.652 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.847 5.889 init_scf_run 11 5.9 0.000 0.001 5.751 5.751 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.751 5.751 calculate_first_density_matrix 1 7.0 0.000 0.000 4.356 4.357 acc_transpose_blocks 27432 15.5 0.118 0.122 4.174 4.305 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.872 3.873 sum_up_and_integrate 119 10.3 0.035 0.037 3.783 3.792 integrate_v_rspace 119 11.3 0.003 0.003 3.748 3.757 qs_ot_get_p 119 10.4 0.001 0.001 3.643 3.714 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.681 3.693 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.545 3.578 calculate_rho_elec 119 8.7 0.040 0.046 3.544 3.578 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.140 3.515 init_scf_loop 11 6.9 0.000 0.000 3.354 3.355 acc_transpose_blocks_kernels 27432 16.5 0.270 0.278 2.593 2.641 make_m2s 4572 13.5 0.054 0.056 2.432 2.533 prepare_preconditioner 11 7.9 0.000 0.000 2.509 2.517 make_preconditioner 11 8.9 0.000 0.000 2.509 2.517 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.117 2.443 make_images 4572 14.5 0.272 0.331 2.325 2.424 jit_kernel_transpose 5 15.6 2.323 2.366 2.323 2.366 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.313 2.340 mp_waitall_1 137007 16.6 1.743 2.267 1.743 2.267 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.234 2.244 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.094 2.235 apply_single 119 13.6 0.000 0.000 2.094 2.235 calculate_dm_sparse 119 9.5 0.000 0.000 2.148 2.202 rs_pw_transfer 974 11.9 0.009 0.009 1.968 2.172 density_rs2pw 119 9.7 0.004 0.004 1.908 2.108 pw_transfer 1439 11.6 0.065 0.070 1.990 2.025 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.898 1.936 grid_integrate_task_list 119 12.3 1.832 1.910 1.832 1.910 ot_diis_step 108 11.5 0.012 0.012 1.832 1.832 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.831 1.832 fft_wrap_pw1pw2_140 487 13.2 0.289 0.302 1.571 1.609 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.592 1.599 cp_fm_diag_elpa_base 50 14.0 1.558 1.574 1.590 1.597 acc_transpose_blocks_sync 82296 16.5 1.433 1.554 1.433 1.554 potential_pw2rs 119 12.3 0.009 0.010 1.527 1.531 jit_kernel_multiply 8 15.7 0.437 1.507 0.437 1.507 fft3d_ps 1201 14.6 0.556 0.607 1.334 1.357 grid_collocate_task_list 119 9.7 1.249 1.356 1.249 1.356 wfi_extrapolate 11 7.9 0.001 0.001 1.341 1.341 multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 0.761 1.308 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.279 1.298 mp_sum_l 7287 12.8 0.933 1.287 0.933 1.287 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.259 cp_fm_upper_to_full 72 14.2 0.808 1.152 0.808 1.152 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.113 1.123 dbcsr_complete_redistribute 329 12.2 0.125 0.170 0.784 1.059 make_images_data 4572 15.5 0.047 0.051 0.858 0.966 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.741 0.882 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.846 0.851 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.578 0.845 mp_alltoall_d11v 2130 13.8 0.744 0.828 0.744 0.828 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.031000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.909091, yerr=3.287844 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 616.157184E+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 0.012 0.030 31.712 31.713 qs_mol_dyn_low 1 2.0 0.003 0.003 31.544 31.552 qs_forces 11 3.9 0.002 0.002 31.488 31.488 qs_energies 11 4.9 0.001 0.001 29.768 29.770 scf_env_do_scf 11 5.9 0.000 0.001 21.820 21.820 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.379 19.380 dbcsr_multiply_generic 2286 12.5 0.092 0.097 15.891 15.954 velocity_verlet 10 3.0 0.002 0.002 14.664 14.667 multiply_cannon 2286 13.5 0.222 0.227 13.345 13.788 multiply_cannon_loop 2286 14.5 0.641 0.670 12.470 12.634 qs_scf_new_mos 108 7.5 0.001 0.001 11.458 11.489 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.458 11.488 ot_scf_mini 108 9.5 0.002 0.002 10.760 10.786 init_scf_run 11 5.9 0.000 0.001 6.493 6.493 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.493 6.493 ot_mini 108 10.5 0.001 0.001 6.138 6.168 multiply_cannon_multrec 9144 15.5 1.666 1.854 5.940 6.162 rebuild_ks_matrix 119 8.3 0.000 0.000 5.963 5.982 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.962 5.982 calculate_first_density_matrix 1 7.0 0.000 0.000 5.367 5.371 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.306 5.324 qs_ot_get_derivative 108 11.5 0.001 0.001 4.861 4.886 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.633 4.634 acc_transpose_blocks 9144 15.5 0.042 0.045 4.461 4.496 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.486 4.493 dbcsr_mm_accdrv_process 12550 15.8 3.655 4.194 4.162 4.236 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 3.687 3.706 sum_up_and_integrate 119 10.3 0.038 0.041 3.616 3.626 integrate_v_rspace 119 11.3 0.003 0.003 3.578 3.590 jit_kernel_transpose 5 15.6 3.570 3.588 3.570 3.588 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.502 3.523 calculate_rho_elec 119 8.7 0.060 0.061 3.502 3.522 qs_ot_get_p 119 10.4 0.001 0.001 2.773 2.800 init_scf_loop 11 6.9 0.000 0.000 2.421 2.422 pw_transfer 1439 11.6 0.065 0.069 2.015 2.028 density_rs2pw 119 9.7 0.004 0.004 1.794 1.941 grid_integrate_task_list 119 12.3 1.861 1.938 1.861 1.938 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.921 1.934 make_m2s 4572 13.5 0.034 0.035 1.795 1.911 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.822 1.824 make_images 4572 14.5 0.270 0.302 1.708 1.823 mp_waitall_1 115863 16.7 1.254 1.808 1.254 1.808 rs_pw_transfer 974 11.9 0.008 0.008 1.634 1.772 calculate_dm_sparse 119 9.5 0.000 0.000 1.745 1.766 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.700 1.723 prepare_preconditioner 11 7.9 0.000 0.000 1.664 1.669 make_preconditioner 11 8.9 0.000 0.000 1.664 1.669 fft_wrap_pw1pw2_140 487 13.2 0.366 0.374 1.594 1.606 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.584 1.584 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.560 1.584 grid_collocate_task_list 119 9.7 1.296 1.411 1.296 1.411 potential_pw2rs 119 12.3 0.010 0.011 1.341 1.344 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.308 1.321 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.306 1.314 cp_fm_diag_elpa_base 50 14.0 1.279 1.296 1.304 1.312 ot_diis_step 108 11.5 0.012 0.013 1.265 1.265 fft3d_ps 1201 14.6 0.560 0.573 1.254 1.263 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.217 1.260 apply_single 119 13.6 0.000 0.000 1.217 1.260 jit_kernel_multiply 7 15.6 0.468 1.253 0.468 1.253 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.248 1.249 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.143 1.150 wfi_extrapolate 11 7.9 0.001 0.001 1.070 1.070 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.748 0.941 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.874 0.925 make_images_data 4572 15.5 0.042 0.046 0.737 0.896 cp_fm_cholesky_invert 11 10.9 0.830 0.833 0.830 0.833 mp_alltoall_d11v 2130 13.8 0.751 0.829 0.751 0.829 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.804 0.811 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.778 0.780 acc_transpose_blocks_sync 27432 16.5 0.717 0.758 0.717 0.758 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.697 0.746 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.335 0.675 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.713000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=583.272727, yerr=5.925153 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 770.203648E+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 0.022 0.042 47.035 47.035 qs_mol_dyn_low 1 2.0 0.003 0.003 46.592 46.729 qs_forces 11 3.9 0.002 0.003 46.513 46.514 qs_energies 11 4.9 0.001 0.001 44.485 44.489 scf_env_do_scf 11 5.9 0.001 0.001 35.986 35.986 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 28.114 28.115 velocity_verlet 10 3.0 0.002 0.002 24.170 24.176 dbcsr_multiply_generic 2286 12.5 0.100 0.103 21.841 22.084 multiply_cannon 2286 13.5 0.298 0.300 17.593 18.568 qs_scf_new_mos 108 7.5 0.001 0.001 18.081 18.179 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.080 18.179 multiply_cannon_loop 2286 14.5 0.855 0.872 16.284 17.239 ot_scf_mini 108 9.5 0.002 0.002 16.913 17.010 ot_mini 108 10.5 0.001 0.001 10.051 10.167 multiply_cannon_multrec 9144 15.5 3.346 4.600 8.795 8.877 qs_ot_get_derivative 108 11.5 0.001 0.001 7.949 8.047 init_scf_loop 11 6.9 0.000 0.000 7.844 7.846 rebuild_ks_matrix 119 8.3 0.000 0.000 7.454 7.598 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.454 7.597 prepare_preconditioner 11 7.9 0.000 0.000 6.850 6.864 make_preconditioner 11 8.9 0.000 0.000 6.850 6.864 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.721 6.851 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.384 6.741 dbcsr_mm_accdrv_process 12550 15.8 4.760 6.496 5.312 6.546 init_scf_run 11 5.9 0.000 0.001 6.452 6.452 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.452 6.452 calculate_first_density_matrix 1 7.0 0.000 0.000 4.981 4.982 cp_fm_upper_to_full 72 14.2 3.157 4.570 3.157 4.570 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.392 4.395 calculate_rho_elec 119 8.7 0.118 0.121 4.391 4.395 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.387 4.388 acc_transpose_blocks 9144 15.5 0.045 0.045 4.339 4.374 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.133 4.175 sum_up_and_integrate 119 10.3 0.065 0.065 4.096 4.102 integrate_v_rspace 119 11.3 0.003 0.004 4.031 4.036 qs_ot_get_p 119 10.4 0.001 0.001 3.880 4.021 mp_waitall_1 94719 16.7 2.472 3.395 2.472 3.395 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.798 3.220 acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 3.192 3.207 jit_kernel_transpose 5 15.6 3.072 3.089 3.072 3.089 dbcsr_complete_redistribute 329 12.2 0.287 0.291 2.024 2.840 pw_transfer 1439 11.6 0.068 0.069 2.745 2.751 make_m2s 4572 13.5 0.037 0.038 2.567 2.738 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.647 2.653 make_images 4572 14.5 0.352 0.384 2.447 2.618 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.246 2.537 apply_single 119 13.6 0.000 0.000 2.245 2.537 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.707 2.527 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.372 2.374 density_rs2pw 119 9.7 0.004 0.004 2.269 2.299 mp_alltoall_i22 627 13.8 1.440 2.297 1.440 2.297 calculate_dm_sparse 119 9.5 0.000 0.000 2.265 2.280 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.461 2.273 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.200 2.249 fft_wrap_pw1pw2_140 487 13.2 0.619 0.625 2.218 2.225 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.321 2.210 grid_integrate_task_list 119 12.3 2.076 2.122 2.076 2.122 ot_diis_step 108 11.5 0.014 0.015 2.071 2.072 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.992 1.993 mp_sum_l 7287 12.8 1.136 1.865 1.136 1.865 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.760 1.761 fft3d_ps 1201 14.6 0.594 0.604 1.661 1.667 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.656 1.656 cp_fm_diag_elpa_base 50 14.0 1.506 1.559 1.654 1.654 rs_pw_transfer 974 11.9 0.009 0.009 1.553 1.577 grid_collocate_task_list 119 9.7 1.519 1.547 1.519 1.547 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.215 1.477 cp_fm_cholesky_invert 11 10.9 1.470 1.473 1.470 1.473 potential_pw2rs 119 12.3 0.014 0.014 1.441 1.443 wfi_extrapolate 11 7.9 0.001 0.001 1.404 1.404 make_images_data 4572 15.5 0.045 0.048 1.157 1.389 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.346 1.370 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.265 1.271 mp_alltoall_d11v 2130 13.8 1.156 1.183 1.156 1.183 acc_transpose_blocks_sync 27432 16.5 1.086 1.116 1.086 1.116 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.090 1.104 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.993 1.033 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.947 0.960 mp_alltoall_z22v 1201 16.6 0.932 0.949 0.932 0.949 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.942 generate_qs_task_list 11 8.9 0.368 0.387 0.929 0.942 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=47.035000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=721.545455, yerr=12.844267 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 502.132736E+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 677921. 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 0.018 0.079 85.190 85.191 qs_mol_dyn_low 1 2.0 0.003 0.006 84.737 84.747 qs_forces 11 3.9 0.003 0.003 84.668 84.669 qs_energies 11 4.9 0.001 0.001 81.783 81.801 scf_env_do_scf 11 5.9 0.000 0.001 69.333 69.336 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.908 63.908 dbcsr_multiply_generic 2055 12.4 0.105 0.108 54.027 54.277 multiply_cannon 2055 13.4 0.182 0.186 45.918 46.738 qs_scf_new_mos 99 7.5 0.000 0.001 46.551 46.686 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.550 46.686 multiply_cannon_loop 2055 14.4 1.805 1.842 44.953 45.849 ot_scf_mini 99 9.5 0.002 0.002 44.223 44.329 velocity_verlet 10 3.0 0.001 0.002 42.735 42.736 ot_mini 99 10.5 0.001 0.001 26.198 26.306 qs_ot_get_derivative 99 11.5 0.001 0.005 19.387 19.522 multiply_cannon_multrec 49320 15.4 11.407 12.105 17.386 18.063 rebuild_ks_matrix 110 8.3 0.000 0.000 14.561 14.680 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.560 14.679 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.745 12.858 mp_waitall_1 220248 16.4 10.796 12.054 10.796 12.054 init_scf_run 11 5.9 0.000 0.001 10.383 10.383 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.382 10.383 multiply_cannon_sync_h2d 49320 15.4 9.637 10.161 9.637 10.161 qs_ot_get_p 110 10.4 0.001 0.001 9.591 9.707 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.419 8.001 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.216 7.721 apply_single 110 13.6 0.000 0.000 7.216 7.721 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.370 7.581 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.122 7.126 sum_up_and_integrate 110 10.3 0.036 0.043 7.073 7.084 integrate_v_rspace 110 11.3 0.003 0.004 7.037 7.056 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.788 6.850 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.638 6.764 calculate_rho_elec 110 8.6 0.021 0.026 6.638 6.764 ot_diis_step 99 11.5 0.005 0.006 6.583 6.584 qs_ot_p2m_diag 48 11.0 0.013 0.019 6.542 6.556 calculate_first_density_matrix 1 7.0 0.000 0.000 6.247 6.252 acc_transpose_blocks 49320 15.4 0.211 0.219 5.841 6.192 dbcsr_mm_accdrv_process 87628 16.1 3.040 3.131 5.848 6.085 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.675 5.675 init_scf_loop 11 6.9 0.000 0.000 5.398 5.398 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.322 5.375 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.112 5.138 cp_fm_diag_elpa_base 48 14.0 5.100 5.125 5.110 5.136 mp_sum_l 6594 12.7 3.824 4.694 3.824 4.694 acc_transpose_blocks_kernels 49320 16.4 0.420 0.437 4.312 4.636 rs_pw_transfer 902 11.9 0.012 0.013 3.712 4.409 jit_kernel_transpose 5 15.6 3.891 4.212 3.891 4.212 density_rs2pw 110 9.6 0.005 0.005 3.417 4.134 wfi_extrapolate 11 7.9 0.001 0.001 4.034 4.034 make_m2s 4110 13.4 0.060 0.065 3.850 3.971 make_images 4110 14.4 0.176 0.189 3.754 3.880 calculate_dm_sparse 110 9.5 0.001 0.001 3.714 3.835 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.600 3.715 grid_integrate_task_list 110 12.3 3.262 3.451 3.262 3.451 prepare_preconditioner 11 7.9 0.000 0.000 3.258 3.281 make_preconditioner 11 8.9 0.000 0.000 3.258 3.281 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.135 3.192 pw_transfer 1331 11.6 0.055 0.068 3.099 3.173 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.050 3.092 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.010 3.087 mp_waitany 14300 13.8 1.844 2.692 1.844 2.692 fft_wrap_pw1pw2_140 451 13.1 0.457 0.502 2.573 2.660 potential_pw2rs 110 12.3 0.006 0.007 2.588 2.608 jit_kernel_multiply 13 15.9 2.532 2.547 2.532 2.547 mp_alltoall_d11v 2046 13.8 1.984 2.518 1.984 2.518 grid_collocate_task_list 110 9.6 2.154 2.362 2.154 2.362 fft3d_ps 1111 14.6 0.783 0.865 2.197 2.249 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.945 1.962 make_images_data 4110 15.4 0.044 0.047 1.779 1.921 mp_sum_d 3889 11.9 1.349 1.899 1.349 1.899 hybrid_alltoall_any 4261 16.3 0.086 0.486 1.542 1.843 cp_fm_cholesky_invert 11 10.9 1.766 1.770 1.766 1.770 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.669 1.705 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.191000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=3.157046 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 593.457152E+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 2579806. 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 0.023 0.063 74.805 74.806 qs_mol_dyn_low 1 2.0 0.009 0.048 74.248 74.258 qs_forces 11 3.9 0.006 0.022 73.390 73.401 qs_energies 11 4.9 0.001 0.003 70.002 70.017 scf_env_do_scf 11 5.9 0.000 0.001 57.729 57.733 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 50.051 50.052 dbcsr_multiply_generic 2055 12.4 0.116 0.119 41.312 41.551 velocity_verlet 10 3.0 0.001 0.002 37.091 37.107 multiply_cannon 2055 13.4 0.223 0.242 34.544 35.539 multiply_cannon_loop 2055 14.4 1.158 1.181 33.373 34.188 qs_scf_new_mos 99 7.5 0.001 0.001 33.560 33.669 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.559 33.668 ot_scf_mini 99 9.5 0.003 0.003 31.887 32.010 ot_mini 99 10.5 0.001 0.001 18.495 18.622 multiply_cannon_multrec 24660 15.4 7.019 8.747 14.038 15.519 rebuild_ks_matrix 110 8.3 0.000 0.000 13.863 14.002 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.863 14.001 qs_ot_get_derivative 99 11.5 0.001 0.001 12.697 12.827 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.192 12.315 mp_waitall_1 176588 16.5 7.753 10.307 7.753 10.307 init_scf_run 11 5.9 0.000 0.001 9.659 9.660 scf_env_initial_rho_setup 11 6.9 0.001 0.001 9.659 9.660 multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.252 8.201 multiply_cannon_sync_h2d 24660 15.4 6.370 7.691 6.370 7.691 init_scf_loop 11 6.9 0.000 0.000 7.641 7.641 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.490 7.212 apply_single 110 13.6 0.000 0.001 6.489 7.212 dbcsr_mm_accdrv_process 52282 16.1 5.462 6.245 6.847 7.135 qs_ot_get_p 110 10.4 0.001 0.001 6.756 6.915 sum_up_and_integrate 110 10.3 0.054 0.068 6.692 6.705 integrate_v_rspace 110 11.3 0.003 0.004 6.638 6.650 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.012 6.608 6.609 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.320 6.336 calculate_rho_elec 110 8.6 0.040 0.048 6.320 6.336 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.262 6.323 calculate_first_density_matrix 1 7.0 0.000 0.001 6.012 6.016 ot_diis_step 99 11.5 0.010 0.010 5.750 5.750 prepare_preconditioner 11 7.9 0.000 0.000 5.585 5.608 make_preconditioner 11 8.9 0.000 0.000 5.585 5.608 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.747 5.443 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.178 5.341 acc_transpose_blocks 24660 15.4 0.117 0.121 5.141 5.315 qs_ot_p2m_diag 48 11.0 0.029 0.049 4.820 4.840 make_m2s 4110 13.4 0.057 0.060 4.326 4.636 make_images 4110 14.4 0.410 0.477 4.219 4.527 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.352 4.353 acc_transpose_blocks_kernels 24660 16.4 0.316 0.325 4.070 4.233 jit_kernel_transpose 5 15.6 3.753 3.913 3.753 3.913 density_rs2pw 110 9.6 0.004 0.005 3.350 3.868 pw_transfer 1331 11.6 0.067 0.072 3.687 3.822 rs_pw_transfer 902 11.9 0.012 0.014 3.208 3.778 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.757 3.768 cp_fm_diag_elpa_base 48 14.0 3.707 3.727 3.754 3.764 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.580 3.717 wfi_extrapolate 11 7.9 0.001 0.001 3.542 3.542 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.312 3.374 grid_integrate_task_list 110 12.3 3.165 3.368 3.165 3.368 fft_wrap_pw1pw2_140 451 13.1 0.525 0.539 3.045 3.188 calculate_dm_sparse 110 9.5 0.001 0.001 2.983 3.018 fft3d_ps 1111 14.6 1.103 1.327 2.545 2.693 make_images_data 4110 15.4 0.049 0.053 2.349 2.689 cp_fm_cholesky_invert 11 10.9 2.621 2.628 2.621 2.628 hybrid_alltoall_any 4261 16.3 0.107 0.454 2.010 2.612 mp_sum_l 6594 12.7 1.841 2.579 1.841 2.579 grid_collocate_task_list 110 9.6 2.102 2.543 2.102 2.543 potential_pw2rs 110 12.3 0.008 0.009 2.467 2.483 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.081 2.092 mp_alltoall_d11v 2046 13.8 1.765 2.002 1.765 2.002 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.976 1.994 mp_waitany 10164 13.8 1.420 1.981 1.420 1.981 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.836 1.855 jit_kernel_multiply 9 16.2 1.028 1.763 1.028 1.763 multiply_cannon_metrocomm4 22605 15.4 0.080 0.084 0.781 1.754 rs_pw_transfer_RS2PW_140 121 11.5 0.209 0.223 1.163 1.735 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.549 1.561 mp_allgather_i34 2055 14.4 0.478 1.537 0.478 1.537 mp_irecv_dv 57340 16.2 0.650 1.532 0.650 1.532 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=74.806000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.636364, yerr=7.725668 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 666.980352E+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 0.011 0.028 62.572 62.573 qs_mol_dyn_low 1 2.0 0.003 0.003 62.256 62.265 qs_forces 11 3.9 0.003 0.004 62.157 62.157 qs_energies 11 4.9 0.001 0.001 58.926 58.930 scf_env_do_scf 11 5.9 0.000 0.001 48.648 48.648 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.233 40.233 velocity_verlet 10 3.0 0.001 0.002 32.710 32.713 dbcsr_multiply_generic 2055 12.4 0.110 0.114 30.995 31.251 multiply_cannon 2055 13.4 0.211 0.220 24.761 26.142 qs_scf_new_mos 99 7.5 0.001 0.001 25.115 25.213 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.114 25.213 multiply_cannon_loop 2055 14.4 0.812 0.864 23.577 24.593 ot_scf_mini 99 9.5 0.002 0.002 23.868 23.978 ot_mini 99 10.5 0.001 0.001 13.705 13.821 rebuild_ks_matrix 110 8.3 0.000 0.000 12.434 12.567 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.434 12.566 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.919 11.036 multiply_cannon_multrec 16440 15.4 3.565 4.512 9.728 10.638 mp_waitall_1 139946 16.5 7.022 10.115 7.022 10.115 qs_ot_get_derivative 99 11.5 0.001 0.001 9.192 9.303 init_scf_loop 11 6.9 0.000 0.000 8.381 8.382 init_scf_run 11 5.9 0.000 0.001 7.876 7.876 scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.876 7.876 multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.481 7.325 prepare_preconditioner 11 7.9 0.000 0.000 6.621 6.643 make_preconditioner 11 8.9 0.000 0.000 6.621 6.643 sum_up_and_integrate 110 10.3 0.061 0.061 6.555 6.570 integrate_v_rspace 110 11.3 0.003 0.003 6.494 6.510 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.944 6.298 dbcsr_mm_accdrv_process 34862 16.1 5.330 5.703 6.006 6.145 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.031 6.043 calculate_rho_elec 110 8.6 0.059 0.059 6.030 6.042 qs_ot_get_p 110 10.4 0.001 0.001 5.327 5.495 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.019 5.466 apply_single 110 13.6 0.000 0.000 5.019 5.465 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.112 5.113 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.753 4.806 calculate_first_density_matrix 1 7.0 0.000 0.000 4.803 4.805 make_m2s 4110 13.4 0.050 0.052 4.166 4.575 ot_diis_step 99 11.5 0.010 0.011 4.483 4.483 make_images 4110 14.4 0.400 0.523 4.054 4.462 density_rs2pw 110 9.6 0.004 0.005 3.104 4.372 multiply_cannon_sync_h2d 16440 15.4 3.234 3.976 3.234 3.976 rs_pw_transfer 902 11.9 0.010 0.011 2.664 3.909 acc_transpose_blocks 16440 15.4 0.080 0.083 3.794 3.866 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.157 3.810 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.729 3.734 pw_transfer 1331 11.6 0.066 0.073 3.641 3.649 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.534 3.544 grid_integrate_task_list 110 12.3 3.185 3.419 3.185 3.419 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.363 3.364 fft_wrap_pw1pw2_140 451 13.1 0.643 0.650 3.066 3.078 acc_transpose_blocks_kernels 16440 16.4 0.215 0.219 3.001 3.064 wfi_extrapolate 11 7.9 0.001 0.001 2.980 2.980 jit_kernel_transpose 5 15.6 2.786 2.848 2.786 2.848 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.836 2.845 cp_fm_diag_elpa_base 48 14.0 2.769 2.796 2.834 2.843 make_images_data 4110 15.4 0.045 0.050 2.349 2.839 hybrid_alltoall_any 4261 16.3 0.110 0.385 2.129 2.833 cp_fm_cholesky_invert 11 10.9 2.554 2.560 2.554 2.560 calculate_dm_sparse 110 9.5 0.001 0.001 2.520 2.555 mp_waitany 17072 13.8 1.207 2.524 1.207 2.524 grid_collocate_task_list 110 9.6 2.121 2.522 2.121 2.522 multiply_cannon_metrocomm4 14385 15.4 0.048 0.051 0.921 2.489 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.400 2.473 fft3d_ps 1111 14.6 1.090 1.096 2.350 2.366 mp_irecv_dv 48980 15.7 0.847 2.353 0.847 2.353 mp_alltoall_d11v 2046 13.8 1.768 2.278 1.768 2.278 potential_pw2rs 110 12.3 0.011 0.011 2.261 2.269 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.194 0.924 2.170 mp_sum_l 6594 12.7 1.442 2.076 1.442 2.076 qs_energies_init_hamiltonians 11 5.9 0.008 0.017 1.971 1.972 dbcsr_complete_redistribute 325 12.2 0.340 0.369 1.445 1.891 cp_fm_upper_to_full 70 14.2 1.372 1.755 1.372 1.755 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.708 1.725 mp_allgather_i34 2055 14.4 0.496 1.624 0.496 1.624 cp_fm_cholesky_decompose 22 10.9 1.556 1.579 1.556 1.579 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.460 1.473 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.366 1.467 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.994 1.436 rs_gather_matrices 110 12.3 0.233 0.266 0.968 1.413 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.278 1.287 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=62.573000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.727273, yerr=8.832697 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 731.009024E+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 0.022 0.044 69.243 69.244 qs_mol_dyn_low 1 2.0 0.003 0.003 68.978 68.988 qs_forces 11 3.9 0.003 0.003 68.765 68.767 qs_energies 11 4.9 0.001 0.001 65.325 65.331 scf_env_do_scf 11 5.9 0.000 0.001 54.194 54.197 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.659 42.660 velocity_verlet 10 3.0 0.001 0.002 37.509 37.517 dbcsr_multiply_generic 2055 12.4 0.113 0.120 33.208 33.523 qs_scf_new_mos 99 7.5 0.001 0.001 27.601 27.718 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.600 27.718 multiply_cannon 2055 13.4 0.239 0.257 26.082 26.950 ot_scf_mini 99 9.5 0.002 0.003 25.911 26.004 multiply_cannon_loop 2055 14.4 1.407 1.502 24.753 25.648 ot_mini 99 10.5 0.001 0.001 14.993 15.107 multiply_cannon_multrec 24660 15.4 4.134 6.765 13.038 14.110 rebuild_ks_matrix 110 8.3 0.000 0.000 12.223 12.328 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.222 12.328 init_scf_loop 11 6.9 0.000 0.000 11.495 11.496 qs_ot_get_derivative 99 11.5 0.001 0.001 10.810 10.900 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.772 10.868 prepare_preconditioner 11 7.9 0.000 0.000 9.747 9.764 make_preconditioner 11 8.9 0.000 0.000 9.747 9.764 dbcsr_mm_accdrv_process 52304 16.0 7.687 9.146 8.745 9.689 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.011 9.465 init_scf_run 11 5.9 0.001 0.014 8.315 8.315 scf_env_initial_rho_setup 11 6.9 0.002 0.014 8.314 8.315 sum_up_and_integrate 110 10.3 0.067 0.071 6.521 6.538 integrate_v_rspace 110 11.3 0.003 0.003 6.453 6.472 mp_waitall_1 121746 16.5 4.347 6.342 4.347 6.342 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.133 6.146 calculate_rho_elec 110 8.6 0.078 0.082 6.133 6.145 qs_ot_get_p 110 10.4 0.001 0.001 5.820 5.968 make_m2s 4110 13.4 0.059 0.061 5.446 5.700 make_images 4110 14.4 0.582 0.705 5.307 5.557 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.307 5.309 calculate_first_density_matrix 1 7.0 0.000 0.000 5.217 5.221 acc_transpose_blocks 24660 15.4 0.111 0.114 4.857 5.055 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.928 4.964 cp_fm_upper_to_full 70 14.2 3.340 4.837 3.340 4.837 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.064 4.172 apply_single 110 13.6 0.000 0.000 4.063 4.172 ot_diis_step 99 11.5 0.011 0.011 4.145 4.145 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.967 3.988 dbcsr_complete_redistribute 325 12.2 0.429 0.489 2.648 3.793 pw_transfer 1331 11.6 0.066 0.074 3.722 3.760 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.615 3.658 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.494 3.539 density_rs2pw 110 9.6 0.004 0.004 3.016 3.536 grid_integrate_task_list 110 12.3 3.284 3.474 3.284 3.474 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.364 3.418 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.394 3.394 acc_transpose_blocks_kernels 24660 16.4 0.307 0.313 3.305 3.330 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.513 3.239 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.105 3.231 fft_wrap_pw1pw2_140 451 13.1 0.670 0.689 3.116 3.161 calculate_dm_sparse 110 9.5 0.001 0.001 2.996 3.040 jit_kernel_transpose 5 15.6 2.999 3.020 2.999 3.020 wfi_extrapolate 11 7.9 0.001 0.001 2.997 2.998 make_images_data 4110 15.4 0.048 0.052 2.711 2.988 rs_pw_transfer 902 11.9 0.010 0.011 2.434 2.971 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.864 2.875 cp_fm_diag_elpa_base 48 14.0 2.716 2.775 2.862 2.873 hybrid_alltoall_any 4261 16.3 0.123 0.462 2.366 2.872 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.726 2.837 mp_alltoall_i22 605 13.7 1.648 2.814 1.648 2.814 cp_fm_cholesky_invert 11 10.9 2.601 2.609 2.601 2.609 multiply_cannon_sync_h2d 24660 15.4 2.404 2.525 2.404 2.525 grid_collocate_task_list 110 9.6 2.224 2.464 2.224 2.464 fft3d_ps 1111 14.6 1.082 1.113 2.373 2.388 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.323 2.325 potential_pw2rs 110 12.3 0.013 0.013 2.148 2.161 mp_alltoall_d11v 2046 13.8 1.702 1.969 1.702 1.969 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.839 mp_sum_l 6594 12.7 0.993 1.711 0.993 1.711 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.613 1.706 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.691 1.702 cp_fm_cholesky_decompose 22 10.9 1.622 1.661 1.622 1.661 mp_waitany 13376 13.8 1.122 1.638 1.122 1.638 acc_transpose_blocks_sync 73980 16.4 1.399 1.606 1.399 1.606 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.550 1.569 multiply_cannon_metrocomm4 20550 15.4 0.061 0.065 0.839 1.469 rs_pw_transfer_RS2PW_140 121 11.5 0.171 0.185 0.885 1.420 mp_irecv_dv 62702 16.1 0.735 1.391 0.735 1.391 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.244000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=692.181818, yerr=7.042961 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 861.868032E+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 0.022 0.037 57.238 57.238 qs_mol_dyn_low 1 2.0 0.003 0.003 56.829 56.838 qs_forces 11 3.9 0.003 0.004 56.762 56.763 qs_energies 11 4.9 0.001 0.001 53.052 53.057 scf_env_do_scf 11 5.9 0.000 0.001 42.901 42.902 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.317 35.318 velocity_verlet 10 3.0 0.002 0.003 31.159 31.162 dbcsr_multiply_generic 2055 12.4 0.105 0.111 24.947 25.107 multiply_cannon 2055 13.4 0.235 0.243 19.485 20.592 qs_scf_new_mos 99 7.5 0.001 0.001 20.337 20.394 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.336 20.394 ot_scf_mini 99 9.5 0.002 0.002 19.100 19.145 multiply_cannon_loop 2055 14.4 0.603 0.620 18.261 18.540 rebuild_ks_matrix 110 8.3 0.000 0.000 11.856 11.916 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.856 11.916 ot_mini 99 10.5 0.001 0.001 10.679 10.721 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.515 10.570 multiply_cannon_multrec 8220 15.4 3.175 4.898 8.047 9.308 init_scf_loop 11 6.9 0.000 0.000 7.538 7.540 mp_waitall_1 103326 16.6 5.693 7.255 5.693 7.255 qs_ot_get_derivative 99 11.5 0.001 0.001 6.913 6.957 init_scf_run 11 5.9 0.000 0.001 6.955 6.955 scf_env_initial_rho_setup 11 6.9 0.002 0.002 6.955 6.955 sum_up_and_integrate 110 10.3 0.080 0.082 6.497 6.511 integrate_v_rspace 110 11.3 0.003 0.003 6.418 6.430 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.281 6.297 calculate_rho_elec 110 8.6 0.115 0.115 6.280 6.296 prepare_preconditioner 11 7.9 0.000 0.000 5.887 5.893 make_preconditioner 11 8.9 0.000 0.000 5.887 5.893 dbcsr_mm_accdrv_process 17442 15.9 3.246 4.300 4.731 5.780 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.465 5.539 qs_ot_get_p 110 10.4 0.001 0.001 4.511 4.556 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.057 4.500 make_m2s 4110 13.4 0.038 0.039 4.139 4.343 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.221 4.223 make_images 4110 14.4 0.655 0.715 4.011 4.212 calculate_first_density_matrix 1 7.0 0.000 0.000 4.162 4.165 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.837 3.965 apply_single 110 13.6 0.000 0.000 3.836 3.964 pw_transfer 1331 11.6 0.066 0.071 3.898 3.905 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.880 3.903 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.790 3.802 ot_diis_step 99 11.5 0.012 0.012 3.745 3.745 grid_integrate_task_list 110 12.3 3.364 3.529 3.364 3.529 density_rs2pw 110 9.6 0.004 0.004 2.990 3.366 fft_wrap_pw1pw2_140 451 13.1 0.839 0.849 3.290 3.305 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.192 3.195 acc_transpose_blocks 8220 15.4 0.040 0.041 2.837 2.876 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.859 2.860 cp_fm_cholesky_invert 11 10.9 2.826 2.830 2.826 2.830 qs_energies_init_hamiltonians 11 5.9 0.004 0.007 2.740 2.741 wfi_extrapolate 11 7.9 0.001 0.001 2.691 2.691 calculate_dm_sparse 110 9.5 0.001 0.001 2.597 2.638 rs_pw_transfer 902 11.9 0.010 0.011 2.175 2.575 grid_collocate_task_list 110 9.6 2.317 2.572 2.317 2.572 multiply_cannon_sync_h2d 8220 15.4 2.355 2.564 2.355 2.564 hybrid_alltoall_any 4261 16.3 0.202 0.855 2.144 2.522 make_images_data 4110 15.4 0.041 0.046 2.173 2.426 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.363 2.371 cp_fm_diag_elpa_base 48 14.0 2.308 2.333 2.361 2.369 fft3d_ps 1111 14.6 1.133 1.153 2.329 2.342 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.104 2.178 acc_transpose_blocks_kernels 8220 16.4 0.113 0.115 2.117 2.142 potential_pw2rs 110 12.3 0.016 0.016 2.030 2.033 jit_kernel_transpose 5 15.6 2.004 2.027 2.004 2.027 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.785 2.008 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.871 1.899 mp_alltoall_d11v 2046 13.8 1.620 1.862 1.620 1.862 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.670 1.674 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.536 1.673 jit_kernel_multiply 7 15.6 1.176 1.653 1.176 1.653 cp_fm_cholesky_decompose 22 10.9 1.615 1.634 1.615 1.634 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.565 1.576 dbcsr_complete_redistribute 325 12.2 0.562 0.575 1.399 1.486 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.482 1.478 mp_waitany 9240 13.8 1.064 1.467 1.064 1.467 mp_irecv_dv 24056 15.7 0.455 1.433 0.455 1.433 mp_allgather_i34 2055 14.4 0.382 1.425 0.382 1.425 qs_create_task_list 11 7.9 0.001 0.001 1.211 1.315 generate_qs_task_list 11 8.9 0.375 0.441 1.210 1.315 rs_pw_transfer_RS2PW_140 121 11.5 0.202 0.212 0.845 1.244 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.121 1.154 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.238000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.636364, yerr=11.121419 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 1.410634E+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 0.033 0.072 91.628 91.628 qs_mol_dyn_low 1 2.0 0.003 0.003 91.246 91.260 qs_forces 11 3.9 0.003 0.003 91.174 91.175 qs_energies 11 4.9 0.001 0.001 86.955 86.957 scf_env_do_scf 11 5.9 0.001 0.001 73.684 73.684 velocity_verlet 10 3.0 0.002 0.002 56.387 56.393 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.176 45.177 dbcsr_multiply_generic 2055 12.4 0.120 0.125 32.658 32.707 init_scf_loop 11 6.9 0.000 0.000 28.438 28.439 qs_scf_new_mos 99 7.5 0.001 0.001 26.787 26.815 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.786 26.815 prepare_preconditioner 11 7.9 0.000 0.000 26.380 26.386 make_preconditioner 11 8.9 0.000 0.000 26.380 26.386 multiply_cannon 2055 13.4 0.335 0.350 25.375 26.069 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.433 25.873 ot_scf_mini 99 9.5 0.002 0.002 24.969 24.996 multiply_cannon_loop 2055 14.4 0.834 0.849 23.609 24.078 cp_fm_upper_to_full 70 14.2 12.894 18.580 12.894 18.580 rebuild_ks_matrix 110 8.3 0.000 0.000 14.275 14.314 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.275 14.313 ot_mini 99 10.5 0.001 0.001 14.104 14.128 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.913 12.948 dbcsr_complete_redistribute 325 12.2 1.020 1.037 7.504 10.718 multiply_cannon_multrec 8220 15.4 4.051 4.228 9.716 9.834 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.485 9.712 qs_ot_get_derivative 99 11.5 0.001 0.001 9.435 9.461 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.931 9.115 init_scf_run 11 5.9 0.000 0.001 8.992 8.992 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.992 8.992 mp_alltoall_i22 605 13.7 5.561 8.815 5.561 8.815 mp_waitall_1 84994 16.7 7.680 8.487 7.680 8.487 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.752 7.791 calculate_rho_elec 110 8.6 0.226 0.226 7.751 7.791 sum_up_and_integrate 110 10.3 0.150 0.151 7.379 7.394 integrate_v_rspace 110 11.3 0.004 0.004 7.229 7.242 make_m2s 4110 13.4 0.043 0.044 5.561 6.029 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 5.982 5.987 make_images 4110 14.4 0.886 0.929 5.373 5.840 dbcsr_mm_accdrv_process 11614 15.7 3.879 4.110 5.518 5.718 qs_ot_get_p 110 10.4 0.001 0.001 5.535 5.557 calculate_first_density_matrix 1 7.0 0.000 0.000 5.538 5.539 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.495 5.512 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.836 5.332 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.808 5.242 apply_single 110 13.6 0.000 0.000 4.808 5.241 cp_fm_cholesky_invert 11 10.9 5.107 5.112 5.107 5.112 pw_transfer 1331 11.6 0.075 0.075 4.975 4.981 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.857 4.864 acc_transpose_blocks 8220 15.4 0.041 0.042 4.754 4.788 ot_diis_step 99 11.5 0.015 0.016 4.646 4.646 fft_wrap_pw1pw2_140 451 13.1 1.337 1.345 4.250 4.254 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.990 3.998 grid_integrate_task_list 110 12.3 3.720 3.795 3.720 3.795 density_rs2pw 110 9.6 0.004 0.004 3.718 3.758 acc_transpose_blocks_kernels 8220 16.4 0.116 0.118 3.656 3.679 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.676 3.677 hybrid_alltoall_any 4261 16.3 0.265 0.571 2.964 3.657 jit_kernel_transpose 5 15.6 3.540 3.564 3.540 3.564 make_images_data 4110 15.4 0.044 0.047 2.979 3.548 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.472 3.473 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.990 3.450 wfi_extrapolate 11 7.9 0.001 0.001 3.331 3.331 calculate_dm_sparse 110 9.5 0.001 0.001 3.183 3.206 multiply_cannon_sync_h2d 8220 15.4 3.106 3.155 3.106 3.155 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.894 2.895 cp_fm_diag_elpa_base 48 14.0 2.352 2.552 2.892 2.893 fft3d_ps 1111 14.6 1.296 1.301 2.786 2.793 grid_collocate_task_list 110 9.6 2.704 2.740 2.704 2.740 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.631 2.645 potential_pw2rs 110 12.3 0.021 0.022 2.370 2.375 rs_pw_transfer 902 11.9 0.010 0.011 2.279 2.307 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.174 2.247 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.104 2.195 mp_alltoall_d11v 2046 13.8 1.952 2.061 1.952 2.061 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.962 1.966 cp_fm_cholesky_decompose 22 10.9 1.917 1.930 1.917 1.930 qs_create_task_list 11 7.9 0.003 0.007 1.882 1.927 generate_qs_task_list 11 8.9 0.730 0.782 1.879 1.925 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=91.628000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1258.818182, yerr=70.222786 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 1.086553E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 11851392 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.8 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 630.157312E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10258080 MPI messages size (bytes): total size 4.456716E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.459062E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3542056 94711185408 32768 < size <= 131072 1282176 73356279808 131072 < size <= 4194304 5107038 3151762635464 4194304 < size <= 16777216 259842 1136842803272 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 57745. MP_Allreduce 11087 796. MP_Sync 86 MP_Alltoall 2210 3118392. MP_SendRecv 24130 18752. MP_ISendRecv 24130 18752. MP_Wait 42150 MP_ISend 15900 108037. MP_IRecv 15900 108037. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.091 208.113 208.115 qs_mol_dyn_low 1 2.0 0.004 0.011 207.468 207.481 qs_forces 11 3.9 0.007 0.015 206.889 206.895 qs_energies 11 4.9 0.005 0.036 201.241 201.255 scf_env_do_scf 11 5.9 0.001 0.002 183.070 183.077 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 162.675 162.677 dbcsr_multiply_generic 2485 12.5 0.176 0.179 125.565 126.061 qs_scf_new_mos 116 7.6 0.001 0.001 122.889 123.254 qs_scf_loop_do_ot 116 8.6 0.001 0.001 122.888 123.253 velocity_verlet 10 3.0 0.006 0.013 122.736 122.745 ot_scf_mini 116 9.6 0.003 0.004 116.210 116.553 multiply_cannon 2485 13.5 0.235 0.243 101.905 103.148 multiply_cannon_loop 2485 14.5 2.398 2.444 99.750 101.069 ot_mini 116 10.6 0.001 0.002 65.411 65.754 multiply_cannon_multrec 59640 15.5 31.817 33.716 41.575 42.917 qs_ot_get_derivative 116 11.6 0.001 0.002 40.723 41.068 rebuild_ks_matrix 127 8.3 0.001 0.001 33.518 33.790 qs_ks_build_kohn_sham_matrix 127 9.3 0.015 0.017 33.517 33.789 mp_waitall_1 264810 16.5 28.384 31.483 28.384 31.483 qs_ks_update_qs_env 127 7.6 0.001 0.001 30.039 30.298 qs_ot_get_p 127 10.4 0.001 0.001 28.893 29.182 multiply_cannon_sync_h2d 59640 15.5 26.086 27.736 26.086 27.736 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.234 24.981 apply_single 127 13.6 0.001 0.001 24.233 24.981 ot_diis_step 116 11.6 0.008 0.011 24.454 24.455 qs_ot_p2m_diag 82 11.4 0.078 0.090 22.403 22.467 init_scf_loop 11 6.9 0.001 0.006 20.322 20.326 cp_dbcsr_syevd 82 12.4 0.005 0.005 19.633 19.634 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.355 19.618 multiply_cannon_metrocomm3 59640 15.5 0.117 0.120 15.996 17.942 cp_fm_diag_elpa 82 13.4 0.000 0.001 16.739 16.778 cp_fm_diag_elpa_base 82 14.4 16.673 16.709 16.735 16.775 prepare_preconditioner 11 7.9 0.000 0.000 15.673 15.725 make_preconditioner 11 8.9 0.002 0.017 15.673 15.725 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.913 15.109 sum_up_and_integrate 127 10.3 0.088 0.106 14.097 14.113 make_m2s 4970 13.5 0.102 0.110 13.759 14.043 integrate_v_rspace 127 11.3 0.004 0.005 14.009 14.027 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.712 13.897 calculate_rho_elec 127 8.7 0.046 0.065 13.711 13.896 make_images 4970 14.5 0.396 0.415 13.585 13.877 init_scf_run 11 5.9 0.000 0.002 13.699 13.700 scf_env_initial_rho_setup 11 6.9 0.001 0.003 13.699 13.699 density_rs2pw 127 9.7 0.006 0.007 6.983 10.279 mp_sum_l 7884 12.9 8.681 9.980 8.681 9.980 dbcsr_mm_accdrv_process 123452 16.2 4.654 4.798 9.331 9.812 rs_pw_transfer 1038 11.9 0.016 0.019 5.797 9.187 wfi_extrapolate 11 7.9 0.001 0.001 9.122 9.122 cp_fm_cholesky_invert 11 10.9 8.933 8.941 8.933 8.941 calculate_dm_sparse 127 9.5 0.001 0.001 8.605 8.686 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.197 8.336 qs_ot_get_orbitals 116 10.6 0.001 0.001 7.913 7.994 multiply_cannon_metrocomm1 59640 15.5 0.094 0.099 5.977 7.930 pw_transfer 1535 11.6 0.074 0.090 7.676 7.848 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.799 7.811 fft_wrap_pw1pw2 1281 12.7 0.011 0.013 7.475 7.646 make_images_data 4970 15.5 0.069 0.074 6.729 7.588 grid_integrate_task_list 127 12.3 7.019 7.545 7.019 7.545 hybrid_alltoall_any 5155 16.4 0.296 2.269 5.881 7.309 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.946 7.031 fft_wrap_pw1pw2_140 519 13.2 1.271 1.313 6.569 6.733 mp_waitany 15900 13.9 2.838 6.226 2.838 6.226 grid_collocate_task_list 127 9.7 4.657 5.928 4.657 5.928 rs_pw_transfer_RS2PW_140 138 11.5 0.282 0.301 2.272 5.679 fft3d_ps 1281 14.7 2.119 2.750 5.246 5.566 mp_alltoall_d11v 2401 14.1 4.206 5.182 4.206 5.182 acc_transpose_blocks 59640 15.5 0.290 0.302 4.531 4.643 cp_fm_cholesky_decompose 22 10.9 4.573 4.588 4.573 4.588 potential_pw2rs 127 12.3 0.009 0.011 4.527 4.551 calculate_first_density_matrix 1 7.0 0.001 0.007 4.393 4.399 mp_sum_d 4452 12.1 3.514 4.370 3.514 4.370 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.115000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.636364, yerr=5.943258 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 839.999488E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834560144 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58357. MP_Allreduce 11058 960. MP_Sync 87 MP_Alltoall 1969 4979414. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.071 192.713 192.714 qs_mol_dyn_low 1 2.0 0.003 0.003 192.248 192.262 qs_forces 11 3.9 0.004 0.005 192.168 192.169 qs_energies 11 4.9 0.001 0.001 185.329 185.341 scf_env_do_scf 11 5.9 0.001 0.001 166.043 166.053 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.695 133.697 velocity_verlet 10 3.0 0.001 0.002 119.198 119.200 dbcsr_multiply_generic 2507 12.6 0.191 0.197 100.212 101.472 qs_scf_new_mos 117 7.6 0.001 0.001 94.008 94.602 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.008 94.602 ot_scf_mini 117 9.6 0.004 0.004 89.174 89.866 multiply_cannon 2507 13.6 0.503 0.561 79.894 84.319 multiply_cannon_loop 2507 14.6 1.555 1.627 76.522 79.287 ot_mini 117 10.6 0.001 0.001 50.283 50.872 mp_waitall_1 214728 16.6 24.382 38.686 24.382 38.686 multiply_cannon_multrec 30084 15.6 20.800 24.683 31.312 35.725 rebuild_ks_matrix 128 8.3 0.001 0.001 32.913 33.660 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 32.912 33.660 init_scf_loop 11 6.9 0.000 0.000 32.260 32.261 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.557 30.256 multiply_cannon_metrocomm3 30084 15.6 0.096 0.102 15.924 28.879 qs_ot_get_derivative 117 11.6 0.001 0.002 28.076 28.750 prepare_preconditioner 11 7.9 0.000 0.000 27.924 27.996 make_preconditioner 11 8.9 0.000 0.000 27.924 27.996 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.633 27.174 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.290 23.426 apply_single 128 13.6 0.001 0.001 22.289 23.425 ot_diis_step 117 11.6 0.014 0.015 22.030 22.032 qs_ot_get_p 128 10.4 0.001 0.001 20.942 21.682 multiply_cannon_sync_h2d 30084 15.6 17.798 20.211 17.798 20.211 cp_fm_cholesky_invert 11 10.9 16.306 16.318 16.306 16.318 qs_ot_p2m_diag 83 11.4 0.188 0.217 16.053 16.085 make_m2s 5014 13.6 0.092 0.099 14.340 16.017 make_images 5014 14.6 1.182 1.388 14.130 15.802 cp_dbcsr_syevd 83 12.4 0.006 0.006 14.857 14.857 sum_up_and_integrate 128 10.3 0.116 0.135 14.629 14.662 integrate_v_rspace 128 11.3 0.004 0.004 14.512 14.551 init_scf_run 11 5.9 0.000 0.001 14.418 14.420 scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.418 14.419 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.080 14.107 calculate_rho_elec 128 8.7 0.089 0.106 14.080 14.106 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.726 11.755 cp_fm_diag_elpa_base 83 14.4 11.473 11.581 11.720 11.744 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.136 11.650 multiply_cannon_metrocomm4 27577 15.6 0.109 0.122 3.932 11.090 mp_irecv_dv 69486 16.3 3.723 10.681 3.723 10.681 dbcsr_mm_accdrv_process 62242 16.2 5.398 6.145 9.964 10.522 make_images_data 5014 15.6 0.068 0.079 8.498 10.377 hybrid_alltoall_any 5200 16.5 0.353 1.569 7.230 9.824 density_rs2pw 128 9.7 0.007 0.007 7.380 9.642 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.933 8.943 pw_transfer 1547 11.6 0.087 0.100 8.727 8.795 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.502 8.571 wfi_extrapolate 11 7.9 0.001 0.001 8.378 8.378 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 8.055 8.243 rs_pw_transfer 1046 11.9 0.015 0.017 5.667 7.957 fft_wrap_pw1pw2_140 523 13.2 1.343 1.363 7.544 7.641 grid_integrate_task_list 128 12.3 7.197 7.540 7.197 7.540 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.247 7.050 cp_fm_cholesky_decompose 22 10.9 6.769 6.857 6.769 6.857 calculate_dm_sparse 128 9.5 0.001 0.001 6.490 6.625 mp_sum_l 7950 12.9 4.169 6.325 4.169 6.325 grid_collocate_task_list 128 9.7 4.785 5.965 4.785 5.965 calculate_first_density_matrix 1 7.0 0.000 0.000 5.851 5.854 fft3d_ps 1291 14.7 2.804 2.977 5.799 5.840 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.388 5.458 acc_transpose_blocks 30084 15.6 0.153 0.159 5.165 5.283 mp_allgather_i34 2507 14.6 1.881 5.104 1.881 5.104 potential_pw2rs 128 12.3 0.015 0.018 4.873 4.892 mp_waitany 11748 13.9 2.538 4.841 2.538 4.841 mp_alltoall_d11v 2415 14.1 4.061 4.717 4.061 4.717 rs_pw_transfer_RS2PW_140 139 11.5 0.353 0.387 2.146 4.419 mp_sum_d 4465 12.1 2.660 4.045 2.660 4.045 dbcsr_complete_redistribute 395 12.7 0.769 0.841 3.062 3.908 acc_transpose_blocks_kernels 30084 16.6 0.416 0.426 3.772 3.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.714000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.363636, yerr=3.141300 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 952.991744E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58192. MP_Allreduce 11085 1000. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.079 0.164 178.229 178.231 qs_mol_dyn_low 1 2.0 0.003 0.004 177.662 177.676 qs_forces 11 3.9 0.004 0.004 177.569 177.570 qs_energies 11 4.9 0.002 0.007 170.874 170.885 scf_env_do_scf 11 5.9 0.001 0.003 152.188 152.189 scf_env_do_scf_inner_loop 116 6.6 0.005 0.021 117.654 117.655 velocity_verlet 10 3.0 0.002 0.002 111.478 111.481 dbcsr_multiply_generic 2485 12.5 0.179 0.185 84.117 85.299 qs_scf_new_mos 116 7.6 0.001 0.001 79.539 79.883 qs_scf_loop_do_ot 116 8.6 0.001 0.002 79.538 79.882 ot_scf_mini 116 9.6 0.003 0.004 75.376 75.790 multiply_cannon 2485 13.5 0.502 0.522 64.701 69.500 multiply_cannon_loop 2485 14.5 1.111 1.178 61.822 64.759 ot_mini 116 10.6 0.001 0.001 42.333 42.725 init_scf_loop 11 6.9 0.002 0.011 34.437 34.437 mp_waitall_1 169034 16.6 24.299 34.383 24.299 34.383 rebuild_ks_matrix 127 8.3 0.001 0.001 30.593 31.120 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.017 30.592 31.120 prepare_preconditioner 11 7.9 0.000 0.000 30.407 30.448 make_preconditioner 11 8.9 0.002 0.021 30.407 30.448 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.069 29.473 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.488 27.975 multiply_cannon_multrec 19880 15.5 13.062 16.016 22.283 25.354 multiply_cannon_metrocomm3 19880 15.5 0.061 0.063 15.107 24.677 qs_ot_get_derivative 116 11.6 0.001 0.002 22.969 23.379 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.393 20.518 apply_single 127 13.6 0.001 0.001 19.392 20.518 ot_diis_step 116 11.6 0.017 0.018 19.253 19.254 qs_ot_get_p 127 10.4 0.001 0.001 18.625 19.122 make_m2s 4970 13.5 0.081 0.086 14.377 15.555 make_images 4970 14.5 1.146 1.246 14.147 15.324 multiply_cannon_sync_h2d 19880 15.5 13.621 14.806 13.621 14.806 sum_up_and_integrate 127 10.3 0.130 0.144 14.529 14.556 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.466 14.502 calculate_rho_elec 127 8.7 0.132 0.154 14.465 14.502 integrate_v_rspace 127 11.3 0.005 0.015 14.399 14.426 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.323 14.332 cp_fm_cholesky_invert 11 10.9 14.166 14.175 14.166 14.175 init_scf_run 11 5.9 0.000 0.001 13.619 13.619 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.618 13.619 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.292 13.293 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.181 10.201 cp_fm_diag_elpa_base 82 14.4 9.777 9.935 10.177 10.197 make_images_data 4970 15.5 0.062 0.071 8.554 10.190 hybrid_alltoall_any 5155 16.4 0.448 2.037 7.372 9.605 multiply_cannon_metrocomm4 17395 15.5 0.065 0.074 3.435 9.313 density_rs2pw 127 9.7 0.006 0.007 7.169 9.286 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.002 9.281 mp_irecv_dv 49801 16.2 3.308 9.058 3.308 9.058 pw_transfer 1535 11.6 0.085 0.101 8.788 8.886 dbcsr_mm_accdrv_process 41158 16.2 5.591 5.921 8.683 8.820 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.565 8.667 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.431 8.438 grid_integrate_task_list 127 12.3 7.304 7.773 7.304 7.773 fft_wrap_pw1pw2_140 519 13.2 1.406 1.432 7.610 7.726 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.555 7.673 wfi_extrapolate 11 7.9 0.001 0.001 7.439 7.439 rs_pw_transfer 1038 11.9 0.014 0.014 5.146 7.252 cp_fm_cholesky_decompose 22 10.9 7.199 7.229 7.199 7.229 cp_fm_upper_to_full 104 14.8 5.653 7.175 5.653 7.175 dbcsr_complete_redistribute 393 12.7 1.169 1.203 4.527 6.264 calculate_first_density_matrix 1 7.0 0.000 0.002 5.956 5.959 calculate_dm_sparse 127 9.5 0.001 0.001 5.753 5.856 fft3d_ps 1281 14.7 2.714 2.936 5.703 5.783 grid_collocate_task_list 127 9.7 4.934 5.742 4.934 5.742 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.699 5.365 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.382 5.118 mp_alltoall_d11v 2401 14.1 4.334 4.932 4.334 4.932 acc_transpose_blocks 19880 15.5 0.102 0.106 4.812 4.911 mp_sum_l 7884 12.9 3.257 4.898 3.257 4.898 potential_pw2rs 127 12.3 0.021 0.023 4.643 4.659 mp_waitany 11660 13.9 2.362 4.538 2.362 4.538 mp_allgather_i34 2485 14.5 1.380 4.201 1.380 4.201 rs_pw_transfer_RS2PW_140 138 11.5 0.331 0.350 1.954 4.048 transfer_fm_to_dbcsr 11 9.9 0.017 0.023 2.316 4.038 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.879 3.914 acc_transpose_blocks_kernels 19880 16.5 0.278 0.285 3.800 3.881 mp_alltoall_i22 712 14.1 1.960 3.808 1.960 3.808 qs_energies_init_hamiltonians 11 5.9 0.007 0.014 3.785 3.786 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.601 3.643 jit_kernel_transpose 5 15.6 3.521 3.602 3.521 3.602 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.231000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=903.181818, yerr=11.416242 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/18/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 4.353791E+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 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 1.162428E+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 1.770320E+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 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58205. MP_Allreduce 11082 1082. MP_Sync 87 MP_Alltoall 1712 12503107. 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 0.068 0.183 190.280 190.281 qs_mol_dyn_low 1 2.0 0.003 0.003 189.381 189.402 qs_forces 11 3.9 0.004 0.005 189.068 189.075 qs_energies 11 4.9 0.003 0.016 181.857 181.866 scf_env_do_scf 11 5.9 0.001 0.001 163.843 163.852 velocity_verlet 10 3.0 0.002 0.002 124.678 124.690 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 117.773 117.774 dbcsr_multiply_generic 2507 12.6 0.188 0.193 81.141 82.065 qs_scf_new_mos 117 7.6 0.001 0.001 80.119 80.434 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.119 80.433 ot_scf_mini 117 9.6 0.003 0.004 75.562 75.899 multiply_cannon 2507 13.6 0.552 0.580 56.484 60.286 multiply_cannon_loop 2507 14.6 1.819 1.895 52.995 55.269 init_scf_loop 11 6.9 0.001 0.004 45.949 45.950 ot_mini 117 10.6 0.001 0.001 42.727 43.061 prepare_preconditioner 11 7.9 0.000 0.001 41.815 41.842 make_preconditioner 11 8.9 0.000 0.002 41.815 41.842 make_full_inverse_cholesky 11 9.9 0.010 0.024 35.448 40.497 multiply_cannon_multrec 30084 15.6 13.659 18.705 26.585 31.265 rebuild_ks_matrix 128 8.3 0.001 0.001 30.056 30.492 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.024 30.056 30.492 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.068 27.462 mp_waitall_1 147882 16.7 17.060 25.976 17.060 25.976 qs_ot_get_derivative 117 11.6 0.002 0.002 23.389 23.728 make_m2s 5014 13.6 0.097 0.100 20.165 20.876 make_images 5014 14.6 1.947 2.278 19.859 20.573 qs_ot_get_p 128 10.4 0.001 0.001 19.003 19.388 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.669 19.357 apply_single 128 13.6 0.001 0.001 18.669 19.356 ot_diis_step 117 11.6 0.018 0.018 19.215 19.217 cp_fm_upper_to_full 105 14.8 11.415 16.846 11.415 16.846 cp_fm_cholesky_invert 11 10.9 15.897 15.906 15.897 15.906 multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.368 15.200 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.771 14.825 sum_up_and_integrate 128 10.3 0.140 0.152 14.704 14.731 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.617 14.665 calculate_rho_elec 128 8.7 0.176 0.192 14.616 14.665 integrate_v_rspace 128 11.3 0.004 0.004 14.564 14.595 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.384 13.385 dbcsr_mm_accdrv_process 62264 16.2 8.411 9.344 12.495 13.021 dbcsr_complete_redistribute 395 12.7 1.490 1.622 9.061 12.838 multiply_cannon_sync_h2d 30084 15.6 10.585 12.106 10.585 12.106 make_images_data 5014 15.6 0.066 0.072 10.759 11.878 init_scf_run 11 5.9 0.000 0.002 11.862 11.864 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.862 11.863 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.711 11.497 hybrid_alltoall_any 5200 16.5 0.533 2.227 9.554 11.011 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.202 10.219 cp_fm_diag_elpa_base 83 14.4 9.251 9.572 10.195 10.210 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.810 10.051 transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.345 10.011 mp_alltoall_i22 716 14.1 5.670 9.552 5.670 9.552 pw_transfer 1547 11.6 0.086 0.101 9.123 9.202 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.897 8.982 density_rs2pw 128 9.7 0.006 0.007 6.962 8.520 fft_wrap_pw1pw2_140 523 13.2 1.563 1.595 7.937 8.031 grid_integrate_task_list 128 12.3 7.518 8.004 7.518 8.004 wfi_extrapolate 11 7.9 0.001 0.001 7.702 7.702 cp_fm_cholesky_decompose 22 10.9 7.437 7.510 7.437 7.510 multiply_cannon_metrocomm4 25070 15.6 0.083 0.094 2.784 7.335 mp_irecv_dv 76098 16.2 2.629 7.051 2.629 7.051 calculate_dm_sparse 128 9.5 0.001 0.001 6.366 6.449 rs_pw_transfer 1046 11.9 0.013 0.014 4.803 6.449 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.233 6.291 grid_collocate_task_list 128 9.7 5.145 5.870 5.145 5.870 fft3d_ps 1291 14.7 2.833 2.904 5.813 5.870 mp_alltoall_d11v 2415 14.1 4.932 5.617 4.932 5.617 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.157 5.239 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.562 4.670 qs_energies_init_hamiltonians 11 5.9 0.001 0.009 4.667 4.669 potential_pw2rs 128 12.3 0.024 0.024 4.471 4.490 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.205 4.268 calculate_first_density_matrix 1 7.0 0.000 0.003 3.951 3.955 mp_waitany 14952 13.9 2.436 3.929 2.436 3.929 mp_sum_l 7950 12.9 2.588 3.861 2.588 3.861 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.281000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1098.545455, yerr=17.951266 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 5.820059E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.533997E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108613552 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3983 58474. MP_Allreduce 11035 1168. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.039 172.696 172.697 qs_mol_dyn_low 1 2.0 0.003 0.003 172.252 172.271 qs_forces 11 3.9 0.004 0.005 172.152 172.154 qs_energies 11 4.9 0.001 0.001 164.564 164.573 scf_env_do_scf 11 5.9 0.001 0.001 143.971 143.976 velocity_verlet 10 3.0 0.002 0.002 111.076 111.079 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 108.527 108.528 dbcsr_multiply_generic 2485 12.5 0.180 0.193 74.317 74.780 qs_scf_new_mos 116 7.6 0.001 0.001 70.450 70.554 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.449 70.553 ot_scf_mini 116 9.6 0.003 0.004 66.083 66.197 multiply_cannon 2485 13.5 0.559 0.595 55.988 58.955 multiply_cannon_loop 2485 14.5 0.801 0.838 52.905 53.973 ot_mini 116 10.6 0.001 0.001 37.320 37.422 init_scf_loop 11 6.9 0.000 0.000 35.298 35.299 prepare_preconditioner 11 7.9 0.000 0.000 31.404 31.434 make_preconditioner 11 8.9 0.000 0.000 31.404 31.434 mp_waitall_1 124680 16.7 24.481 31.185 24.481 31.185 rebuild_ks_matrix 127 8.3 0.001 0.001 29.572 29.712 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.572 29.712 make_full_inverse_cholesky 11 9.9 0.016 0.026 29.281 29.539 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.805 26.935 multiply_cannon_multrec 9940 15.5 10.260 16.341 17.741 22.207 qs_ot_get_derivative 116 11.6 0.002 0.002 20.175 20.275 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.863 20.097 cp_fm_cholesky_invert 11 10.9 17.930 17.936 17.930 17.936 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.212 17.417 apply_single 127 13.6 0.001 0.001 17.211 17.417 ot_diis_step 116 11.6 0.019 0.020 17.072 17.073 qs_ot_get_p 127 10.4 0.001 0.001 16.186 16.304 make_m2s 4970 13.5 0.066 0.069 14.531 15.469 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.201 15.229 calculate_rho_elec 127 8.7 0.257 0.268 15.201 15.229 make_images 4970 14.5 2.174 2.612 14.230 15.165 sum_up_and_integrate 127 10.3 0.180 0.190 14.822 14.870 integrate_v_rspace 127 11.3 0.004 0.004 14.642 14.700 init_scf_run 11 5.9 0.000 0.001 13.784 13.784 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.784 13.784 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.539 12.554 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.405 11.406 multiply_cannon_sync_h2d 9940 15.5 10.648 11.121 10.648 11.121 make_images_data 4970 15.5 0.056 0.065 8.258 9.662 pw_transfer 1535 11.6 0.085 0.094 9.332 9.354 hybrid_alltoall_any 5155 16.4 0.840 3.769 8.136 9.308 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.110 9.140 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.613 8.619 cp_fm_diag_elpa_base 82 14.4 8.382 8.455 8.610 8.617 fft_wrap_pw1pw2_140 519 13.2 1.904 1.940 8.083 8.118 grid_integrate_task_list 127 12.3 7.685 8.092 7.685 8.092 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.050 8.066 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.852 7.927 cp_fm_cholesky_decompose 22 10.9 7.776 7.888 7.776 7.888 dbcsr_mm_accdrv_process 20590 16.1 3.114 4.263 7.135 7.794 density_rs2pw 127 9.7 0.006 0.006 6.760 7.649 wfi_extrapolate 11 7.9 0.001 0.001 7.472 7.472 multiply_cannon_metrocomm1 9940 15.5 0.029 0.031 4.166 7.208 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.962 7.028 calculate_dm_sparse 127 9.5 0.001 0.001 6.058 6.142 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.852 6.136 grid_collocate_task_list 127 9.7 5.431 6.105 5.431 6.105 calculate_first_density_matrix 1 7.0 0.000 0.000 6.071 6.072 mp_irecv_dv 28618 15.9 1.812 6.043 1.812 6.043 mp_alltoall_d11v 2401 14.1 4.885 5.921 4.885 5.921 fft3d_ps 1281 14.7 2.741 2.815 5.603 5.650 dbcsr_complete_redistribute 393 12.7 2.110 2.153 5.163 5.536 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.268 5.269 rs_pw_transfer 1038 11.9 0.012 0.013 4.009 4.916 acc_transpose_blocks 9940 15.5 0.052 0.055 4.517 4.572 mp_allgather_i34 2485 14.5 1.277 4.518 1.277 4.518 potential_pw2rs 127 12.3 0.027 0.027 4.315 4.328 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.581 3.881 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.662 3.672 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.366 3.669 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.565 3.656 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.596 3.648 acc_transpose_blocks_kernels 9940 16.5 0.147 0.152 3.559 3.590 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.407 3.506 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.697000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1446.636364, yerr=20.481800 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_performance_tests/20/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 11.606413E+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 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.108622E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342275E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108580288 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 59121. MP_Allreduce 11085 1504. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.048 299.166 299.166 qs_mol_dyn_low 1 2.0 0.003 0.003 298.591 298.617 qs_forces 11 3.9 0.004 0.005 298.500 298.503 qs_energies 11 4.9 0.001 0.001 289.032 289.042 scf_env_do_scf 11 5.9 0.001 0.001 262.973 262.982 velocity_verlet 10 3.0 0.006 0.011 213.354 213.361 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 137.574 137.576 init_scf_loop 11 6.9 0.000 0.000 125.124 125.125 prepare_preconditioner 11 7.9 0.000 0.000 120.102 120.119 make_preconditioner 11 8.9 0.000 0.000 120.102 120.119 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.312 117.228 qs_scf_new_mos 116 7.6 0.001 0.001 88.491 88.553 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.490 88.552 dbcsr_multiply_generic 2485 12.5 0.212 0.222 84.581 85.050 ot_scf_mini 116 9.6 0.003 0.004 83.678 83.696 cp_fm_upper_to_full 104 14.8 53.278 77.051 53.278 77.051 multiply_cannon 2485 13.5 0.677 0.727 61.466 62.740 multiply_cannon_loop 2485 14.5 1.055 1.093 57.481 58.767 dbcsr_complete_redistribute 393 12.7 4.002 4.044 30.720 44.461 ot_mini 116 10.6 0.001 0.001 44.071 44.109 copy_fm_to_dbcsr 208 11.6 0.001 0.002 27.208 40.864 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.747 38.197 rebuild_ks_matrix 127 8.3 0.001 0.001 37.088 37.118 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 37.088 37.117 mp_alltoall_i22 712 14.1 22.505 35.964 22.505 35.964 qs_ks_update_qs_env 127 7.6 0.001 0.001 33.990 34.011 cp_fm_cholesky_invert 11 10.9 32.981 32.987 32.981 32.987 mp_waitall_1 102768 16.8 27.807 31.785 27.807 31.785 qs_ot_get_p 127 10.4 0.001 0.001 24.968 25.040 qs_ot_get_derivative 116 11.6 0.002 0.002 24.303 24.319 qs_ot_p2m_diag 82 11.4 0.869 0.874 21.003 21.031 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.218 20.238 calculate_rho_elec 127 8.7 0.478 0.478 20.217 20.237 make_m2s 4970 13.5 0.075 0.077 18.655 20.092 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 18.457 19.881 ot_diis_step 116 11.6 0.022 0.022 19.733 19.733 make_images 4970 14.5 3.050 3.230 18.181 19.615 sum_up_and_integrate 127 10.3 0.318 0.320 19.177 19.262 cp_dbcsr_syevd 82 12.4 0.006 0.006 19.238 19.240 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.084 19.214 apply_single 127 13.6 0.001 0.001 19.083 19.213 integrate_v_rspace 127 11.3 0.004 0.004 18.858 18.944 multiply_cannon_multrec 9940 15.5 10.215 11.990 17.962 18.042 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.128 16.128 cp_fm_diag_elpa_base 82 14.4 11.747 13.353 16.124 16.124 init_scf_run 11 5.9 0.000 0.001 15.696 15.698 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.696 15.697 multiply_cannon_sync_h2d 9940 15.5 14.167 14.221 14.167 14.221 hybrid_alltoall_any 5155 16.4 1.300 3.051 10.847 12.929 make_images_data 4970 15.5 0.063 0.067 10.627 12.735 pw_transfer 1535 11.6 0.092 0.093 11.330 11.339 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 11.097 11.105 fft_wrap_pw1pw2_140 519 13.2 3.093 3.196 9.897 9.907 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 9.653 9.734 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.525 9.539 dbcsr_mm_accdrv_process 20590 16.0 4.148 5.966 7.499 9.270 wfi_extrapolate 11 7.9 0.001 0.001 9.142 9.142 cp_fm_cholesky_decompose 22 10.9 8.860 8.884 8.860 8.884 grid_integrate_task_list 127 12.3 8.511 8.698 8.511 8.698 mp_alltoall_d11v 2401 14.1 7.762 8.408 7.762 8.408 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.186 8.188 density_rs2pw 127 9.7 0.005 0.005 7.849 8.000 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.679 7.708 calculate_dm_sparse 127 9.5 0.001 0.001 6.685 6.758 grid_collocate_task_list 127 9.7 6.376 6.446 6.376 6.446 calculate_first_density_matrix 1 7.0 0.000 0.000 6.273 6.273 copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.177 6.264 fft3d_ps 1281 14.7 2.830 2.838 6.165 6.219 rs_scatter_matrices 138 9.7 3.916 4.799 5.979 6.196 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=299.166000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2842.000000, yerr=138.370386 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 1.259606E+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 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 0.021 0.044 86.277 86.279 qs_energies 1 2.0 0.000 0.000 85.694 85.708 ls_scf 1 3.0 0.000 0.000 84.772 84.786 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.681 73.846 multiply_cannon 111 7.7 0.017 0.020 56.895 58.173 multiply_cannon_loop 111 8.7 0.225 0.241 53.442 54.864 ls_scf_main 1 4.0 0.000 0.000 52.393 52.394 density_matrix_trs4 2 5.0 0.002 0.003 46.831 46.913 ls_scf_init_scf 1 4.0 0.000 0.000 29.324 29.325 ls_scf_init_matrix_S 1 5.0 0.000 0.005 28.172 28.229 mp_waitall_1 11031 10.9 22.682 26.260 22.682 26.260 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.985 26.007 multiply_cannon_multrec 2664 9.7 8.166 9.035 15.558 17.429 multiply_cannon_sync_h2d 2664 9.7 13.437 15.815 13.437 15.815 make_m2s 222 7.7 0.010 0.012 13.083 13.646 make_images 222 8.7 0.101 0.111 13.060 13.626 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.769 11.984 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.611 10.143 make_images_data 222 9.7 0.005 0.006 7.648 8.141 dbcsr_mm_accdrv_process 4760 10.4 0.589 0.705 7.010 7.975 hybrid_alltoall_any 227 10.6 0.219 1.863 6.592 7.807 dbcsr_mm_accdrv_process_sort 4760 11.4 6.219 7.111 6.219 7.111 calculate_norms 4752 9.8 5.479 6.115 5.479 6.115 apply_matrix_preconditioner 6 5.3 0.001 0.001 5.051 5.158 mp_sum_l 887 5.1 3.158 4.770 3.158 4.770 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.059 3.737 mp_irecv_dv 6231 10.9 2.042 3.707 2.042 3.707 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.397 3.700 make_images_sizes 222 9.7 0.000 0.000 0.685 3.297 mp_alltoall_i44 222 10.7 0.684 3.297 0.684 3.297 arnoldi_extremal 4 6.8 0.000 0.000 3.206 3.240 arnoldi_normal_ev 4 7.8 0.001 0.003 3.206 3.240 build_subspace 16 8.4 0.009 0.012 3.117 3.120 ls_scf_post 1 4.0 0.000 0.000 3.055 3.068 ls_scf_store_result 1 5.0 0.000 0.000 2.870 2.915 dbcsr_special_finalize 555 9.7 0.006 0.006 2.387 2.857 dbcsr_merge_single_wm 555 10.7 0.462 0.591 2.378 2.847 make_images_pack 222 9.7 2.213 2.636 2.215 2.638 dbcsr_sort_data 658 11.4 2.172 2.581 2.172 2.581 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.310 2.558 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.464 2.068 2.466 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.321 2.395 buffer_matrices_ensure_size 222 8.7 1.761 2.142 1.761 2.142 compute_matrix_preconditioner 1 6.0 0.000 0.001 1.962 1.967 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.780 1.781 rebuild_ks_matrix 3 7.3 0.000 0.000 1.770 1.772 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.770 1.772 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.279000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 2.175226E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.045 0.083 91.326 91.331 qs_energies 1 2.0 0.000 0.000 90.353 90.357 ls_scf 1 3.0 0.005 0.015 88.997 89.000 dbcsr_multiply_generic 111 6.7 0.016 0.017 74.852 75.214 multiply_cannon 111 7.7 0.027 0.040 53.550 57.554 ls_scf_main 1 4.0 0.000 0.006 54.484 54.495 multiply_cannon_loop 111 8.7 0.135 0.147 50.734 53.687 density_matrix_trs4 2 5.0 0.003 0.005 48.812 49.020 ls_scf_init_scf 1 4.0 0.002 0.007 30.802 30.804 ls_scf_init_matrix_S 1 5.0 0.005 0.019 29.401 29.465 mp_waitall_1 9105 10.9 20.738 29.461 20.738 29.461 multiply_cannon_multrec 1332 9.7 13.362 16.862 22.694 27.312 matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.010 27.029 27.045 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.519 20.423 make_m2s 222 7.7 0.007 0.009 15.056 15.634 make_images 222 8.7 1.380 1.703 15.026 15.604 dbcsr_mm_accdrv_process 4041 10.4 0.342 0.532 8.925 10.496 dbcsr_mm_accdrv_process_sort 4041 11.4 8.442 9.965 8.442 9.965 make_images_data 222 9.7 0.005 0.006 8.727 9.609 hybrid_alltoall_any 227 10.6 0.546 2.558 8.090 9.471 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.228 7.754 mp_irecv_dv 3311 11.0 3.207 7.701 3.207 7.701 mp_sum_l 887 5.1 4.792 7.303 4.792 7.303 calculate_norms 2376 9.8 6.067 6.820 6.067 6.820 multiply_cannon_sync_h2d 1332 9.7 4.887 6.021 4.887 6.021 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.560 5.896 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.889 5.091 arnoldi_extremal 4 6.8 0.000 0.000 4.666 4.697 arnoldi_normal_ev 4 7.8 0.001 0.005 4.665 4.697 build_subspace 16 8.4 0.014 0.021 4.414 4.417 ls_scf_post 1 4.0 0.000 0.001 3.705 3.709 ls_scf_store_result 1 5.0 0.000 0.000 3.392 3.528 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.170 3.404 dbcsr_matrix_vector_mult_local 304 10.0 2.785 3.271 2.787 3.273 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.152 3.251 mp_allgather_i34 111 8.7 0.797 3.027 0.797 3.027 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.632 2.716 dbcsr_data_new 4174 10.1 2.116 2.402 2.116 2.402 make_images_pack 222 9.7 1.827 2.133 1.830 2.136 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.095 2.097 rebuild_ks_matrix 3 7.3 0.000 0.000 2.083 2.085 qs_ks_build_kohn_sham_matrix 3 8.3 0.022 0.096 2.083 2.085 dbcsr_sort_data 436 11.2 1.827 2.084 1.827 2.084 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.331000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 2.927763E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.064 0.109 95.199 95.242 qs_energies 1 2.0 0.000 0.000 94.075 94.081 ls_scf 1 3.0 0.000 0.001 92.542 92.552 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.136 77.453 multiply_cannon 111 7.7 0.033 0.106 54.079 58.000 ls_scf_main 1 4.0 0.000 0.011 56.860 56.865 multiply_cannon_loop 111 8.7 0.117 0.130 51.307 55.453 density_matrix_trs4 2 5.0 0.002 0.005 50.926 51.065 mp_waitall_1 7281 11.0 23.890 33.732 23.890 33.732 ls_scf_init_scf 1 4.0 0.000 0.001 31.973 31.976 ls_scf_init_matrix_S 1 5.0 0.000 0.002 30.745 30.840 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.389 28.399 multiply_cannon_multrec 888 9.7 12.664 15.346 21.245 24.547 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 11.354 23.626 make_m2s 222 7.7 0.007 0.008 16.309 17.059 make_images 222 8.7 1.588 1.868 16.271 17.020 make_images_data 222 9.7 0.004 0.005 9.416 10.511 hybrid_alltoall_any 227 10.6 0.645 2.950 8.956 10.121 dbcsr_mm_accdrv_process 3754 10.4 0.316 0.487 8.112 9.345 dbcsr_mm_accdrv_process_sort 3754 11.4 7.678 8.858 7.678 8.858 mp_sum_l 887 5.1 5.056 8.760 5.056 8.760 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.507 7.349 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.773 7.333 mp_irecv_dv 2335 11.1 2.492 7.295 2.492 7.295 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.818 7.047 multiply_cannon_sync_h2d 888 9.7 6.031 7.027 6.031 7.027 arnoldi_extremal 4 6.8 0.000 0.000 5.100 5.114 arnoldi_normal_ev 4 7.8 0.001 0.005 5.100 5.113 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.751 4.967 calculate_norms 1584 9.8 4.400 4.883 4.400 4.883 build_subspace 16 8.4 0.014 0.020 4.804 4.812 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.478 3.808 mp_allgather_i34 111 8.7 0.874 3.726 0.874 3.726 ls_scf_post 1 4.0 0.001 0.006 3.709 3.717 dbcsr_matrix_vector_mult_local 304 10.0 3.073 3.644 3.075 3.646 ls_scf_store_result 1 5.0 0.000 0.000 3.432 3.517 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.883 2.993 dbcsr_data_new 4116 9.9 2.115 2.467 2.115 2.467 compute_matrix_preconditioner 1 6.0 0.000 0.001 2.435 2.442 make_images_sizes 222 9.7 0.000 0.000 1.063 2.310 mp_alltoall_i44 222 10.7 1.063 2.310 1.063 2.310 dbcsr_sort_data 325 11.1 1.866 2.166 1.866 2.166 acc_transpose_blocks 888 9.7 0.005 0.006 1.740 1.909 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.904 1.905 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.242000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2243.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 3.378577E+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 0.036 0.054 103.947 103.948 qs_energies 1 2.0 0.000 0.001 103.241 103.248 ls_scf 1 3.0 0.000 0.001 101.552 101.557 dbcsr_multiply_generic 111 6.7 0.017 0.018 85.065 85.317 multiply_cannon 111 7.7 0.052 0.124 55.286 59.189 ls_scf_main 1 4.0 0.000 0.002 58.953 58.955 multiply_cannon_loop 111 8.7 0.152 0.168 50.287 53.826 density_matrix_trs4 2 5.0 0.002 0.008 52.818 52.937 ls_scf_init_scf 1 4.0 0.000 0.002 39.361 39.363 ls_scf_init_matrix_S 1 5.0 0.000 0.004 38.150 38.214 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 35.625 35.640 mp_waitall_1 6369 11.0 23.337 33.486 23.337 33.486 multiply_cannon_multrec 1332 9.7 14.268 17.063 22.238 25.368 make_m2s 222 7.7 0.008 0.009 21.210 22.537 make_images 222 8.7 3.151 3.621 21.158 22.488 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.860 19.937 make_images_data 222 9.7 0.004 0.005 11.862 13.429 hybrid_alltoall_any 227 10.6 0.803 3.803 11.251 13.061 mp_sum_l 887 5.1 6.971 10.098 6.971 10.098 dbcsr_mm_accdrv_process 3641 10.4 0.296 0.484 7.603 9.159 dbcsr_mm_accdrv_process_sort 3641 11.4 7.162 8.659 7.162 8.659 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 6.046 8.572 compute_matrix_preconditioner 1 6.0 0.001 0.001 7.442 7.448 multiply_cannon_sync_h2d 1332 9.7 5.491 6.107 5.491 6.107 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.099 6.021 mp_irecv_dv 3229 10.9 2.074 5.965 2.074 5.965 arnoldi_extremal 4 6.8 0.000 0.000 5.248 5.270 arnoldi_normal_ev 4 7.8 0.001 0.005 5.248 5.270 build_subspace 16 8.4 0.014 0.021 4.902 4.910 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.582 4.803 calculate_norms 2376 9.8 4.195 4.578 4.195 4.578 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.458 4.543 mp_allgather_i34 111 8.7 2.109 4.261 2.109 4.261 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.632 3.917 dbcsr_matrix_vector_mult_local 304 10.0 3.243 3.737 3.245 3.739 acc_transpose_blocks 1332 9.7 0.008 0.009 3.099 3.638 dbcsr_sort_data 658 11.4 3.117 3.542 3.117 3.542 acc_transpose_blocks_kernels 1332 10.7 0.017 0.019 2.987 3.527 jit_kernel_transpose 1 13.0 2.970 3.509 2.970 3.509 dbcsr_special_finalize 555 9.7 0.006 0.008 2.862 3.248 ls_scf_post 1 4.0 0.000 0.001 3.238 3.245 dbcsr_merge_single_wm 555 10.7 0.542 0.662 2.854 3.240 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.041 3.089 ls_scf_store_result 1 5.0 0.000 0.000 2.980 3.040 dbcsr_data_release 10477 10.7 1.588 2.440 1.588 2.440 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=103.948000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2729.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 4.762694E+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 0.040 0.057 95.680 95.681 qs_energies 1 2.0 0.000 0.000 94.865 94.870 ls_scf 1 3.0 0.000 0.000 92.926 92.931 dbcsr_multiply_generic 111 6.7 0.018 0.019 74.238 74.453 multiply_cannon 111 7.7 0.082 0.192 56.055 59.365 ls_scf_main 1 4.0 0.000 0.000 56.857 56.858 multiply_cannon_loop 111 8.7 0.088 0.096 53.445 54.962 density_matrix_trs4 2 5.0 0.002 0.003 49.824 49.884 ls_scf_init_scf 1 4.0 0.000 0.000 32.660 32.660 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.376 31.409 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.272 29.281 mp_waitall_1 5436 11.0 24.469 28.236 24.469 28.236 multiply_cannon_multrec 444 9.7 13.682 16.369 20.773 21.963 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.467 15.346 make_m2s 222 7.7 0.006 0.006 13.458 14.417 make_images 222 8.7 2.052 2.492 13.389 14.347 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.636 13.576 make_images_data 222 9.7 0.003 0.004 8.189 9.661 hybrid_alltoall_any 227 10.6 0.805 3.813 8.090 9.597 dbcsr_mm_accdrv_process 3003 10.4 0.340 0.402 6.780 7.913 multiply_cannon_sync_h2d 444 9.7 6.732 7.779 6.732 7.779 dbcsr_mm_accdrv_process_sort 3003 11.4 6.418 7.513 6.418 7.513 arnoldi_extremal 4 6.8 0.000 0.000 5.860 5.870 arnoldi_normal_ev 4 7.8 0.002 0.005 5.859 5.870 build_subspace 16 8.4 0.015 0.020 5.472 5.479 apply_matrix_preconditioner 6 5.3 0.001 0.002 4.425 4.623 mp_sum_l 887 5.1 2.715 4.437 2.715 4.437 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.217 4.413 dbcsr_matrix_vector_mult_local 304 10.0 3.768 4.227 3.770 4.229 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.595 4.151 mp_irecv_dv 1241 11.2 1.580 4.115 1.580 4.115 compute_matrix_preconditioner 1 6.0 0.001 0.002 4.110 4.115 mp_allgather_i34 111 8.7 1.174 3.760 1.174 3.760 calculate_norms 792 9.8 3.628 3.721 3.628 3.721 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.599 3.673 acc_transpose_blocks 444 9.7 0.003 0.003 3.471 3.581 acc_transpose_blocks_kernels 444 10.7 0.006 0.007 3.404 3.512 jit_kernel_transpose 1 13.0 3.397 3.505 3.397 3.505 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.955 3.425 ls_scf_post 1 4.0 0.000 0.000 3.409 3.414 ls_scf_store_result 1 5.0 0.000 0.000 3.198 3.236 make_images_sizes 222 9.7 0.000 0.000 0.845 3.116 mp_alltoall_i44 222 10.7 0.845 3.116 0.845 3.116 dbcsr_finalize 304 7.8 0.062 0.077 2.203 2.291 dbcsr_data_new 4608 9.7 1.795 2.246 1.795 2.246 dbcsr_merge_all 275 8.9 0.482 0.533 2.058 2.143 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.085 2.086 rebuild_ks_matrix 3 7.3 0.000 0.000 2.052 2.053 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.052 2.053 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.922 1.922 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=95.681000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3755.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 8.846934E+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 0.074 0.094 111.921 111.922 qs_energies 1 2.0 0.000 0.000 110.462 110.468 ls_scf 1 3.0 0.000 0.000 107.505 107.511 dbcsr_multiply_generic 111 6.7 0.024 0.027 80.846 80.980 ls_scf_main 1 4.0 0.000 0.000 63.872 63.884 density_matrix_trs4 2 5.0 0.002 0.003 54.832 54.888 multiply_cannon 111 7.7 0.138 0.245 52.201 54.220 multiply_cannon_loop 111 8.7 0.098 0.101 49.044 51.590 ls_scf_init_scf 1 4.0 0.000 0.000 39.855 39.873 ls_scf_init_matrix_S 1 5.0 0.000 0.002 38.261 38.287 matrix_sqrt_Newton_Schulz 2 6.5 0.012 0.045 35.529 35.535 mp_waitall_1 4527 11.1 22.157 25.824 22.157 25.824 make_m2s 222 7.7 0.006 0.006 22.653 23.862 make_images 222 8.7 3.591 3.903 22.542 23.751 multiply_cannon_multrec 444 9.7 17.945 18.589 22.595 23.279 hybrid_alltoall_any 227 10.6 1.663 3.640 12.789 15.723 make_images_data 222 9.7 0.004 0.004 13.010 15.302 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.575 13.751 multiply_cannon_sync_h2d 444 9.7 8.787 8.844 8.787 8.844 arnoldi_extremal 4 6.8 0.000 0.000 7.567 7.594 arnoldi_normal_ev 4 7.8 0.006 0.016 7.567 7.594 build_subspace 16 8.4 0.026 0.036 6.968 6.978 compute_matrix_preconditioner 1 6.0 0.002 0.002 6.716 6.722 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.579 5.722 dbcsr_matrix_vector_mult_local 304 10.0 5.151 5.462 5.153 5.464 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.144 5.227 apply_matrix_preconditioner 6 5.3 0.004 0.010 4.897 5.141 dbcsr_mm_accdrv_process 1814 10.4 0.246 0.360 4.471 4.591 mp_sum_l 887 5.1 3.580 4.534 3.580 4.534 dbcsr_mm_accdrv_process_sort 1814 11.4 4.133 4.262 4.133 4.262 mp_allgather_i34 111 8.7 1.237 3.943 1.237 3.943 ls_scf_post 1 4.0 0.000 0.000 3.778 3.784 make_images_sizes 222 9.7 0.000 0.000 1.463 3.601 mp_alltoall_i44 222 10.7 1.463 3.601 1.463 3.601 ls_scf_store_result 1 5.0 0.000 0.000 3.505 3.540 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.978 3.534 acc_transpose_blocks 444 9.7 0.003 0.003 3.386 3.531 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.302 3.448 jit_kernel_transpose 1 13.0 3.297 3.443 3.297 3.443 calculate_norms 792 9.8 3.231 3.271 3.231 3.271 dbcsr_finalize 304 7.8 0.082 0.090 3.091 3.194 dbcsr_merge_all 275 8.9 0.888 0.919 2.877 2.972 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.926 2.926 dbcsr_complete_redistribute 5 7.6 1.426 1.488 2.725 2.846 dbcsr_sort_data 325 11.1 2.447 2.523 2.447 2.523 matrix_ls_to_qs 2 6.0 0.000 0.000 2.395 2.511 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.479 2.499 rebuild_ks_matrix 3 7.3 0.000 0.000 2.413 2.433 qs_ks_build_kohn_sham_matrix 3 8.3 0.012 0.030 2.413 2.433 dbcsr_data_new 6591 9.6 1.880 2.344 1.880 2.344 dbcsr_new_transposed 4 7.5 0.253 0.276 2.326 2.344 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=111.922000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7042.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75b52d3e1f8e37df66ca1512279bcee4680abde6_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 590.475264E+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 740231184. 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 0.020 0.089 240.112 240.114 qs_mol_dyn_low 1 2.0 0.005 0.057 238.996 239.017 qs_forces 5 3.8 0.044 0.100 238.849 238.852 qs_energies 5 4.8 0.001 0.010 235.703 235.776 scf_env_do_scf 5 5.8 0.001 0.009 216.152 216.156 scf_env_do_scf_inner_loop 105 6.6 0.003 0.022 189.407 189.426 qs_scf_new_mos 105 7.6 0.000 0.001 147.502 147.687 qs_scf_loop_do_ot 105 8.6 0.001 0.001 147.502 147.686 dbcsr_multiply_generic 1445 12.2 0.127 0.134 138.734 139.246 ot_scf_mini 105 9.6 0.003 0.006 137.633 137.800 multiply_cannon 1445 13.2 0.274 0.285 119.101 121.411 multiply_cannon_loop 1445 14.2 2.844 2.989 117.330 119.202 velocity_verlet 4 3.0 0.002 0.012 107.800 107.801 ot_mini 105 10.6 0.001 0.002 60.731 60.877 qs_ot_get_p 112 10.4 0.001 0.001 46.847 47.166 multiply_cannon_multrec 69360 15.2 29.912 34.740 39.762 45.087 mp_waitall_1 488190 16.1 35.247 42.219 35.247 42.219 qs_ot_get_derivative 55 11.6 0.001 0.002 38.909 39.084 qs_ot_p2m_diag 40 11.0 0.020 0.031 35.635 35.741 multiply_cannon_sync_h2d 69360 15.2 28.866 33.554 28.866 33.554 multiply_cannon_metrocomm3 69360 15.2 0.206 0.220 25.976 33.339 cp_dbcsr_syevd 40 12.0 0.002 0.003 32.383 32.384 rebuild_ks_matrix 110 8.4 0.000 0.000 30.047 30.243 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.015 30.047 30.243 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.565 27.741 cp_fm_syevd 40 13.0 0.000 0.001 27.222 27.387 init_scf_loop 7 6.6 0.000 0.000 26.694 26.696 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.081 23.320 apply_single 62 13.6 0.000 0.000 23.081 23.320 cp_fm_redistribute_end 40 14.0 11.251 22.453 11.257 22.454 cp_fm_syevd_base 40 14.0 11.189 22.389 11.189 22.389 prepare_preconditioner 7 7.6 0.000 0.000 21.632 21.665 make_preconditioner 7 8.6 0.000 0.000 21.632 21.665 ot_new_cg_direction 55 11.6 0.001 0.002 21.100 21.100 qs_rho_update_rho_low 110 7.6 0.001 0.001 17.936 18.305 calculate_rho_elec 110 8.6 0.030 0.033 17.935 18.305 init_scf_run 5 5.8 0.000 0.002 16.818 16.819 scf_env_initial_rho_setup 5 6.8 0.001 0.002 16.818 16.819 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.803 15.065 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.345 14.417 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.978 14.071 rs_pw_transfer 690 11.5 0.011 0.012 12.152 13.443 mp_sum_l 4764 12.2 12.352 13.349 12.352 13.349 density_rs2pw 110 9.6 0.006 0.008 11.988 13.284 pw_transfer 1645 12.4 0.082 0.105 12.892 13.075 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.750 12.940 acc_transpose_blocks 69360 15.2 0.355 0.374 12.127 12.571 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.019 12.038 12.055 calculate_first_density_matrix 1 7.0 0.000 0.002 11.969 11.988 calculate_dm_sparse 110 9.5 0.000 0.001 11.562 11.726 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 11.560 11.621 fft_wrap_pw1pw2_240 915 15.0 1.185 1.267 10.969 11.157 qs_vxc_create 110 10.4 0.004 0.047 10.919 10.964 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.570 10.673 dbcsr_mm_accdrv_process 154766 15.8 6.162 6.384 9.716 10.554 cp_fm_cholesky_invert 7 10.6 10.033 10.042 10.033 10.042 acc_transpose_blocks_kernels 69360 16.2 0.844 0.888 9.372 9.726 check_diag 80 13.5 8.597 8.887 9.523 9.674 fft3d_pb 915 16.0 2.373 2.592 9.044 9.268 sum_up_and_integrate 60 10.3 0.028 0.031 9.007 9.018 integrate_v_rspace 60 11.3 0.002 0.003 8.979 8.991 jit_kernel_transpose 5 15.0 8.528 8.882 8.528 8.882 xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.622 7.869 multiply_cannon_metrocomm1 69360 15.2 0.096 0.102 4.659 7.420 xc_vxc_pw_create 60 11.3 0.039 0.052 7.359 7.405 make_m2s 2890 13.2 0.082 0.091 6.789 7.371 make_images 2890 14.2 0.240 0.260 6.681 7.261 make_full_single_inverse 7 9.6 0.001 0.001 7.011 7.045 xc_pw_derive 510 13.4 0.005 0.007 6.647 6.726 mp_alltoall_z22v 2340 17.7 6.148 6.447 6.148 6.447 mp_waitany 7680 13.5 4.468 6.031 4.468 6.031 potential_pw2rs 60 12.3 0.003 0.003 5.154 5.184 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=240.114000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.200000, yerr=2.785678 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 75b52d3e1f8e37df66ca1512279bcee4680abde6 Summary: empty Status: OK