=== 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: 5cf5c9b25851f6ee466d34108ba30b9928d8fba0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.12.0, 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: 28.08.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.12.0 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/01 job id: 48693459 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/02 job id: 48693460 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/03 job id: 48693461 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/04 job id: 48693462 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/05 job id: 48693463 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/06 job id: 48693465 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/07 job id: 48693466 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/08 job id: 48693467 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/09 job id: 48693468 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/10 job id: 48693469 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/11 job id: 48693470 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/12 job id: 48693471 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/13 job id: 48693472 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/14 job id: 48693473 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/15 job id: 48693474 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/16 job id: 48693475 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/17 job id: 48693476 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/18 job id: 48693480 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/19 job id: 48693484 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/20 job id: 48693486 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/21 job id: 48693489 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/22 job id: 48693490 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/23 job id: 48693491 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/24 job id: 48693492 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/25 job id: 48693493 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/26 job id: 48693494 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/27 job id: 48693495 --- 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 0.019 0.033 133.785 133.786 farming_run 1 2.0 132.786 132.788 133.754 133.758 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.493963E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.005 0.024 114.810 114.810 qs_energies 1 2.0 0.000 0.000 114.467 114.475 mp2_main 1 3.0 0.000 0.000 112.421 112.429 mp2_gpw_main 1 4.0 0.028 0.034 111.435 111.443 mp2_ri_gpw_compute_in 1 5.0 0.181 0.334 92.436 92.728 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.686 54.977 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.167 41.081 46.094 get_2c_integrals 1 6.0 0.008 0.010 37.006 37.578 integrate_v_rspace 273 8.0 0.441 0.456 24.645 29.473 pw_transfer 6555 10.6 0.376 0.397 26.847 27.204 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.477 25.917 grid_integrate_task_list 273 9.0 20.552 25.844 20.552 25.844 fft_wrap_pw1pw2_100 2178 12.4 1.134 1.307 23.028 23.472 compute_2c_integrals 1 7.0 0.020 0.037 19.391 19.393 compute_2c_integrals_loop_lm 1 8.0 0.004 0.005 18.623 19.097 mp2_eri_2c_integrate_gpw 1 9.0 2.377 2.429 18.619 19.095 rpa_ri_compute_en 1 5.0 0.020 0.022 18.872 19.019 cp_fm_cholesky_decompose 12 8.2 17.533 18.105 17.533 18.105 cholesky_decomp 1 7.0 0.000 0.000 16.453 17.031 fft3d_s 5443 13.4 16.152 16.436 16.175 16.459 ao_to_mo_and_store_B_mult_1 272 7.0 10.773 15.304 10.773 15.304 calculate_wavefunction 272 8.0 5.421 5.572 12.344 13.030 rpa_num_int 1 6.0 0.001 0.017 10.945 10.955 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.606 10.611 calc_mat_Q 8 8.0 0.000 0.000 9.475 9.558 contract_S_to_Q 8 9.0 0.000 0.000 8.896 8.977 calc_potential_gpw 544 9.5 0.005 0.005 8.224 8.697 parallel_gemm_fm 14 9.1 0.000 0.000 8.486 8.579 parallel_gemm_fm_cosma 14 10.1 8.486 8.579 8.486 8.579 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.088 8.401 potential_pw2rs 545 10.0 0.107 0.108 7.504 8.119 collocate_single_gaussian 272 10.0 0.040 0.043 7.355 7.618 create_integ_mat 1 6.0 0.022 0.027 7.542 7.542 array2fm 1 7.0 0.000 0.000 6.603 7.000 pw_scatter_s 2720 13.7 4.350 4.531 4.350 4.531 pw_gather_s 2722 13.2 3.441 3.766 3.441 3.766 array2fm_buffer_send 1 8.0 2.891 3.071 2.891 3.071 pw_poisson_solve 545 10.5 1.117 1.183 2.194 2.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.443216, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 0.055 0.076 425.692 425.696 farming_run 1 2.0 423.572 423.587 425.589 425.595 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.243242E+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 21827213. 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 0.011 0.034 219.497 219.498 qs_energies 1 2.0 0.012 0.046 219.230 219.257 scf_env_do_scf 1 3.0 0.000 0.000 115.875 115.875 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.947 114.957 rebuild_ks_matrix 4 6.0 0.000 0.000 114.946 114.956 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.065 114.946 114.956 hfx_ks_matrix 4 8.0 0.001 0.001 114.599 114.603 integrate_four_center 4 9.0 0.153 0.461 114.598 114.602 integrate_four_center_main 4 10.0 0.125 0.581 102.445 106.526 integrate_four_center_bin 266 11.0 102.320 106.490 102.320 106.490 mp2_main 1 3.0 0.002 0.022 103.051 103.089 mp2_gpw_main 1 4.0 0.057 0.145 102.138 102.168 init_scf_loop 1 4.0 0.000 0.000 98.125 98.125 mp2_ri_gpw_compute_in 1 5.0 0.068 0.080 74.507 76.002 mp2_ri_gpw_compute_in_loop 1 6.0 0.038 0.194 54.235 55.731 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.162 41.665 46.600 integrate_v_rspace 95 8.0 0.397 0.562 28.129 32.880 mp2_ri_gpw_compute_en 1 5.0 0.068 0.123 27.445 30.088 pw_transfer 2240 10.6 0.145 0.161 29.474 29.839 fft_wrap_pw1pw2 1868 11.4 0.018 0.020 28.488 28.824 grid_integrate_task_list 95 9.0 23.549 28.486 23.549 28.486 ao_to_mo_and_store_B_mult_1 91 7.0 10.869 27.897 10.869 27.897 fft_wrap_pw1pw2_100 730 12.4 1.264 1.471 26.247 26.622 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.837 1.912 25.201 25.211 get_2c_integrals 1 6.0 0.003 0.020 20.179 20.197 compute_2c_integrals 1 7.0 0.003 0.005 19.153 19.164 compute_2c_integrals_loop_lm 1 8.0 0.004 0.008 18.646 18.996 mp2_eri_2c_integrate_gpw 1 9.0 1.746 1.870 18.642 18.989 fft3d_s 1823 13.4 18.490 18.913 18.504 18.927 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.748 17.748 calculate_wavefunction 91 8.0 2.013 2.046 9.624 9.808 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.587 8.853 9.405 potential_pw2rs 186 10.0 0.033 0.034 8.382 8.962 local_gemm 172 8.0 8.296 8.823 8.296 8.823 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.526 8.124 8.702 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.007 8.119 8.508 mp_sync 37 10.5 4.120 8.358 4.120 8.358 collocate_single_gaussian 91 10.0 0.088 0.399 7.793 8.253 calc_potential_gpw 182 9.5 0.002 0.002 7.908 8.121 integrate_four_center_load 4 10.0 0.000 0.000 6.767 6.771 hfx_load_balance 1 11.0 0.000 0.000 6.767 6.770 mp_sendrecv_dm3 2068 8.0 6.162 6.744 6.162 6.744 mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.436 6.343 6.436 pw_gather_s 912 13.2 4.477 5.001 4.477 5.001 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.162229, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1503.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.136960E+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 826406. 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 0.016 0.037 55.435 55.436 qs_mol_dyn_low 1 2.0 0.003 0.004 55.056 55.063 qs_forces 11 3.9 0.002 0.004 54.992 54.993 qs_energies 11 4.9 0.002 0.008 53.483 53.501 scf_env_do_scf 11 5.9 0.001 0.001 46.142 46.142 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 44.091 44.092 dbcsr_multiply_generic 2286 12.5 0.093 0.098 35.048 35.479 qs_scf_new_mos 108 7.5 0.000 0.001 34.210 34.521 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.209 34.521 ot_scf_mini 108 9.5 0.002 0.002 32.517 32.770 multiply_cannon 2286 13.5 0.187 0.193 27.631 29.328 multiply_cannon_loop 2286 14.5 1.835 1.958 26.994 28.713 velocity_verlet 10 3.0 0.001 0.002 26.914 26.914 ot_mini 108 10.5 0.001 0.001 19.744 20.007 qs_ot_get_derivative 108 11.5 0.001 0.001 16.704 16.891 mp_waitall_1 245248 16.5 9.061 15.755 9.061 15.755 multiply_cannon_metrocomm3 54864 15.5 0.073 0.081 6.527 13.896 multiply_cannon_multrec 54864 15.5 3.632 5.709 8.087 11.736 qs_ot_get_p 119 10.4 0.001 0.001 8.080 8.364 rebuild_ks_matrix 119 8.3 0.000 0.000 7.788 7.947 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.788 7.947 mp_sum_l 7287 12.8 5.446 7.132 5.446 7.132 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.855 7.008 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.982 6.473 dbcsr_mm_accdrv_process 76910 16.1 1.844 2.893 4.369 6.253 multiply_cannon_sync_h2d 54864 15.5 5.130 6.181 5.130 6.181 init_scf_run 11 5.9 0.000 0.001 6.006 6.006 scf_env_initial_rho_setup 11 6.9 0.008 0.034 6.006 6.006 qs_ot_p2m_diag 50 11.0 0.004 0.008 5.171 5.217 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.037 5.123 sum_up_and_integrate 119 10.3 0.001 0.002 4.380 4.385 integrate_v_rspace 119 11.3 0.002 0.004 4.369 4.375 cp_dbcsr_syevd 50 12.0 0.004 0.012 4.336 4.336 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.038 4.163 calculate_rho_elec 119 8.7 0.011 0.016 4.038 4.163 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.141 4.141 cp_fm_redistribute_end 50 14.0 2.114 4.118 2.119 4.121 cp_fm_diag_elpa_base 50 14.0 1.996 4.016 2.000 4.024 calculate_first_density_matrix 1 7.0 0.001 0.003 3.721 3.730 jit_kernel_multiply 13 15.8 2.461 3.426 2.461 3.426 calculate_dm_sparse 119 9.5 0.000 0.001 3.112 3.247 acc_transpose_blocks 54864 15.5 0.233 0.259 2.548 3.238 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.168 3.170 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.947 3.146 apply_single 119 13.6 0.000 0.000 2.947 3.146 multiply_cannon_metrocomm1 54864 15.5 0.057 0.062 1.935 3.134 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.753 2.820 ot_diis_step 108 11.5 0.006 0.006 2.768 2.768 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.525 2.587 wfi_extrapolate 11 7.9 0.001 0.001 2.211 2.211 density_rs2pw 119 9.7 0.004 0.004 2.068 2.161 mp_sum_d 4135 12.0 1.464 2.135 1.464 2.135 grid_integrate_task_list 119 12.3 2.032 2.132 2.032 2.132 init_scf_loop 11 6.9 0.001 0.004 2.035 2.035 potential_pw2rs 119 12.3 0.004 0.004 1.748 1.761 make_m2s 4572 13.5 0.053 0.055 1.662 1.714 pw_transfer 1439 11.6 0.052 0.057 1.589 1.658 make_images 4572 14.5 0.133 0.138 1.580 1.632 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.579 1.607 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.513 1.582 transfer_rs2pw 487 10.6 0.005 0.006 1.360 1.489 mp_alltoall_d11v 2130 13.8 1.266 1.477 1.266 1.477 acc_transpose_blocks_kernels 54864 16.5 0.251 0.392 1.055 1.470 mp_waitany 12084 13.8 1.288 1.468 1.288 1.468 acc_transpose_blocks_sync 164592 16.5 1.214 1.464 1.214 1.464 grid_collocate_task_list 119 9.7 1.348 1.407 1.348 1.407 fft3d_ps 1201 14.6 0.368 0.477 1.228 1.294 transfer_pw2rs 487 13.2 0.006 0.007 1.284 1.291 fft_wrap_pw1pw2_140 487 13.2 0.141 0.155 1.174 1.245 dbcsr_dot_sd 1205 11.9 0.048 0.060 0.826 1.223 parallel_gemm_fm 81 9.0 0.000 0.000 1.113 1.118 parallel_gemm_fm_cosma 81 10.0 1.113 1.118 1.113 1.118 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.436000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.090909, yerr=1.239835 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 490.258432E+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 950191. 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 0.028 0.065 39.261 39.263 qs_mol_dyn_low 1 2.0 0.003 0.005 38.957 38.990 qs_forces 11 3.9 0.003 0.004 38.871 38.872 qs_energies 11 4.9 0.002 0.007 37.110 37.184 scf_env_do_scf 11 5.9 0.001 0.001 31.719 31.720 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 29.242 29.243 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.079 22.418 qs_scf_new_mos 108 7.5 0.001 0.001 20.656 20.884 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.655 20.883 ot_scf_mini 108 9.5 0.002 0.003 19.737 19.901 velocity_verlet 10 3.0 0.002 0.002 18.437 18.439 multiply_cannon 2286 13.5 0.209 0.215 16.928 18.302 multiply_cannon_loop 2286 14.5 1.200 1.263 15.773 17.313 ot_mini 108 10.5 0.001 0.001 12.198 12.430 mp_waitall_1 200699 16.5 5.487 10.705 5.487 10.705 qs_ot_get_derivative 108 11.5 0.001 0.001 9.823 9.990 multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 3.990 9.410 multiply_cannon_multrec 27432 15.5 1.825 4.069 6.205 8.905 rebuild_ks_matrix 119 8.3 0.000 0.000 6.768 6.912 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.768 6.911 dbcsr_mm_accdrv_process 47894 16.0 3.672 5.859 4.299 6.415 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.943 6.073 qs_ot_get_p 119 10.4 0.001 0.001 4.620 4.844 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.663 4.580 init_scf_run 11 5.9 0.000 0.001 4.125 4.126 scf_env_initial_rho_setup 11 6.9 0.001 0.004 4.125 4.126 mp_sum_l 7287 12.8 2.101 4.109 2.101 4.109 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.085 4.062 apply_single 119 13.6 0.000 0.000 3.085 4.062 sum_up_and_integrate 119 10.3 0.001 0.001 3.686 3.692 integrate_v_rspace 119 11.3 0.002 0.003 3.672 3.678 qs_rho_update_rho_low 119 7.7 0.001 0.003 3.603 3.625 calculate_rho_elec 119 8.7 0.021 0.024 3.602 3.625 qs_ot_p2m_diag 50 11.0 0.009 0.013 2.985 3.004 make_m2s 4572 13.5 0.052 0.054 2.602 2.930 make_images 4572 14.5 0.206 0.245 2.514 2.844 calculate_first_density_matrix 1 7.0 0.002 0.011 2.612 2.615 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.585 2.586 init_scf_loop 11 6.9 0.000 0.002 2.455 2.456 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.316 2.402 ot_diis_step 108 11.5 0.011 0.015 2.326 2.328 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.272 2.272 cp_fm_redistribute_end 50 14.0 1.151 2.248 1.154 2.250 multiply_cannon_sync_h2d 27432 15.5 1.707 2.241 1.707 2.241 cp_fm_diag_elpa_base 50 14.0 1.064 2.158 1.092 2.200 calculate_dm_sparse 119 9.5 0.000 0.001 2.107 2.185 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.001 2.003 acc_transpose_blocks 27432 15.5 0.116 0.121 1.633 1.970 density_rs2pw 119 9.7 0.004 0.004 1.901 1.967 grid_integrate_task_list 119 12.3 1.840 1.942 1.840 1.942 pw_transfer 1439 11.6 0.065 0.069 1.835 1.867 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.743 1.776 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.690 1.730 jit_kernel_multiply 8 16.5 0.568 1.633 0.568 1.633 prepare_preconditioner 11 7.9 0.000 0.000 1.555 1.580 make_preconditioner 11 8.9 0.000 0.000 1.555 1.580 make_images_data 4572 15.5 0.047 0.053 1.233 1.555 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.451 1.509 wfi_extrapolate 11 7.9 0.001 0.001 1.451 1.451 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.103 1.444 potential_pw2rs 119 12.3 0.006 0.007 1.434 1.440 fft_wrap_pw1pw2_140 487 13.2 0.159 0.169 1.387 1.419 fft3d_ps 1201 14.6 0.520 0.572 1.379 1.406 grid_collocate_task_list 119 9.7 1.286 1.346 1.286 1.346 mp_alltoall_d11v 2130 13.8 1.212 1.331 1.212 1.331 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.299 1.309 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.251 transfer_rs2pw 487 10.6 0.005 0.006 1.119 1.195 mp_sum_d 4135 12.0 0.630 1.134 0.630 1.134 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 0.983 0.984 mp_allgather_i34 2286 14.5 0.576 0.969 0.576 0.969 acc_transpose_blocks_sync 82296 16.5 0.823 0.946 0.823 0.946 transfer_pw2rs 487 13.2 0.005 0.006 0.897 0.902 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.883 0.896 acc_transpose_blocks_kernels 27432 16.5 0.189 0.277 0.669 0.888 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.263000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.090909, yerr=2.234219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 519.409664E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.043 33.445 33.448 qs_mol_dyn_low 1 2.0 0.003 0.003 32.640 32.772 qs_forces 11 3.9 0.008 0.026 32.538 32.540 qs_energies 11 4.9 0.032 0.093 30.981 30.991 scf_env_do_scf 11 5.9 0.001 0.001 25.392 25.392 scf_env_do_scf_inner_loop 108 6.5 0.010 0.017 22.954 22.955 dbcsr_multiply_generic 2286 12.5 0.100 0.137 17.175 17.297 qs_scf_new_mos 108 7.5 0.001 0.001 15.369 15.392 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.368 15.392 velocity_verlet 10 3.0 0.002 0.002 15.039 15.042 ot_scf_mini 108 9.5 0.003 0.003 14.610 14.633 multiply_cannon 2286 13.5 0.195 0.202 13.783 14.557 multiply_cannon_loop 2286 14.5 0.859 0.897 12.981 13.794 ot_mini 108 10.5 0.001 0.001 9.046 9.069 qs_ot_get_derivative 108 11.5 0.001 0.001 7.559 7.583 multiply_cannon_multrec 18288 15.5 1.902 2.956 7.087 7.350 dbcsr_mm_accdrv_process 38222 16.0 5.028 5.915 5.092 5.980 rebuild_ks_matrix 119 8.3 0.000 0.000 5.925 5.944 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.021 5.924 5.943 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.221 5.239 init_scf_run 11 5.9 0.000 0.001 4.084 4.089 scf_env_initial_rho_setup 11 6.9 0.003 0.015 4.083 4.089 sum_up_and_integrate 119 10.3 0.001 0.002 3.509 3.515 mp_waitall_1 158411 16.6 2.455 3.508 2.455 3.508 integrate_v_rspace 119 11.3 0.003 0.003 3.497 3.504 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.812 3.445 qs_ot_get_p 119 10.4 0.001 0.001 3.340 3.367 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.217 3.223 calculate_rho_elec 119 8.7 0.031 0.031 3.216 3.222 calculate_first_density_matrix 1 7.0 0.003 0.013 2.868 2.876 init_scf_loop 11 6.9 0.009 0.028 2.420 2.421 multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.420 2.353 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.029 2.349 apply_single 119 13.6 0.000 0.000 2.029 2.349 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.232 2.239 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.085 2.087 make_m2s 4572 13.5 0.044 0.046 1.885 2.051 make_images 4572 14.5 0.196 0.240 1.800 1.965 cp_dbcsr_syevd 50 12.0 0.003 0.004 1.936 1.936 calculate_dm_sparse 119 9.5 0.001 0.001 1.890 1.900 density_rs2pw 119 9.7 0.004 0.004 1.781 1.885 grid_integrate_task_list 119 12.3 1.802 1.862 1.802 1.862 acc_transpose_blocks 18288 15.5 0.081 0.083 1.749 1.847 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.805 1.814 pw_transfer 1439 11.6 0.065 0.068 1.783 1.792 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.700 1.712 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.694 1.704 cp_fm_diag_elpa_base 50 14.0 1.671 1.685 1.693 1.702 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.691 1.701 prepare_preconditioner 11 7.9 0.002 0.008 1.641 1.652 make_preconditioner 11 8.9 0.001 0.002 1.639 1.652 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.499 1.589 mp_sum_l 7287 12.8 1.136 1.486 1.136 1.486 ot_diis_step 108 11.5 0.011 0.011 1.470 1.470 fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.365 1.375 potential_pw2rs 119 12.3 0.007 0.009 1.317 1.323 grid_collocate_task_list 119 9.7 1.236 1.317 1.236 1.317 fft3d_ps 1201 14.6 0.525 0.544 1.260 1.271 multiply_cannon_sync_h2d 18288 15.5 1.034 1.257 1.034 1.257 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.229 1.234 transfer_rs2pw 487 10.6 0.005 0.005 1.023 1.176 wfi_extrapolate 11 7.9 0.001 0.001 1.159 1.159 qs_energies_init_hamiltonians 11 5.9 0.010 0.024 1.072 1.090 make_images_data 4572 15.5 0.047 0.051 0.771 0.964 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.939 0.958 acc_transpose_blocks_kernels 18288 16.5 0.219 0.226 0.901 0.929 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.665 0.883 acc_transpose_blocks_sync 54864 16.5 0.747 0.836 0.747 0.836 transfer_pw2rs 487 13.2 0.004 0.004 0.810 0.813 mp_alltoall_d11v 2130 13.8 0.647 0.793 0.647 0.793 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.775 0.777 build_core_hamiltonian_matrix_ 11 4.9 0.004 0.011 0.682 0.746 mp_waitany 9880 13.7 0.592 0.735 0.592 0.735 transfer_rs2pw_140 130 11.5 0.128 0.148 0.580 0.731 jit_kernel_transpose 5 15.6 0.682 0.703 0.682 0.703 cp_fm_cholesky_invert 11 10.9 0.683 0.687 0.683 0.687 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.448000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.000000, yerr=0.852803 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 557.735936E+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 0.031 0.056 36.801 36.803 qs_mol_dyn_low 1 2.0 0.003 0.004 36.297 36.372 qs_forces 11 3.9 0.003 0.006 36.210 36.213 qs_energies 11 4.9 0.005 0.016 34.483 34.490 scf_env_do_scf 11 5.9 0.001 0.001 29.050 29.052 scf_env_do_scf_inner_loop 108 6.5 0.005 0.017 25.676 25.678 dbcsr_multiply_generic 2286 12.5 0.099 0.103 20.022 20.141 velocity_verlet 10 3.0 0.002 0.002 18.252 18.255 qs_scf_new_mos 108 7.5 0.001 0.001 17.747 17.805 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.747 17.805 ot_scf_mini 108 9.5 0.003 0.003 16.716 16.772 multiply_cannon 2286 13.5 0.218 0.226 16.370 16.753 multiply_cannon_loop 2286 14.5 1.561 1.641 15.440 15.837 ot_mini 108 10.5 0.001 0.001 10.281 10.350 multiply_cannon_multrec 27432 15.5 2.463 3.120 9.061 9.291 qs_ot_get_derivative 108 11.5 0.001 0.001 8.419 8.476 dbcsr_mm_accdrv_process 47916 15.9 6.012 7.931 6.494 7.994 rebuild_ks_matrix 119 8.3 0.000 0.000 6.235 6.282 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.234 6.282 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.519 5.564 init_scf_run 11 5.9 0.000 0.001 4.021 4.022 scf_env_initial_rho_setup 11 6.9 0.002 0.003 4.021 4.022 qs_ot_get_p 119 10.4 0.001 0.001 3.603 3.675 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.107 3.532 sum_up_and_integrate 119 10.3 0.001 0.001 3.427 3.438 integrate_v_rspace 119 11.3 0.003 0.003 3.416 3.426 init_scf_loop 11 6.9 0.008 0.026 3.355 3.358 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.285 3.334 calculate_rho_elec 119 8.7 0.040 0.046 3.284 3.333 acc_transpose_blocks 27432 15.5 0.121 0.126 2.672 2.779 calculate_first_density_matrix 1 7.0 0.003 0.015 2.645 2.650 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.124 2.596 apply_single 119 13.6 0.000 0.000 2.124 2.595 prepare_preconditioner 11 7.9 0.001 0.003 2.504 2.518 make_preconditioner 11 8.9 0.001 0.002 2.504 2.518 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.118 2.450 make_m2s 4572 13.5 0.054 0.056 2.231 2.351 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.324 2.351 make_images 4572 14.5 0.274 0.336 2.123 2.242 qs_ot_p2m_diag 50 11.0 0.019 0.032 2.185 2.197 calculate_dm_sparse 119 9.5 0.000 0.000 2.137 2.191 mp_waitall_1 137007 16.6 1.641 2.159 1.641 2.159 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.066 2.069 grid_integrate_task_list 119 12.3 1.833 1.941 1.833 1.941 pw_transfer 1439 11.6 0.065 0.069 1.877 1.914 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.890 1.904 density_rs2pw 119 9.7 0.004 0.004 1.745 1.874 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.785 1.826 ot_diis_step 108 11.5 0.012 0.012 1.817 1.818 cp_dbcsr_syevd 50 12.0 0.011 0.028 1.779 1.782 mp_sum_l 7287 12.8 0.999 1.582 0.999 1.582 acc_transpose_blocks_sync 82296 16.5 1.473 1.573 1.473 1.573 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.515 1.524 cp_fm_diag_elpa_base 50 14.0 1.482 1.498 1.513 1.522 fft_wrap_pw1pw2_140 487 13.2 0.245 0.257 1.479 1.520 grid_collocate_task_list 119 9.7 1.251 1.355 1.251 1.355 fft3d_ps 1201 14.6 0.554 0.603 1.305 1.334 wfi_extrapolate 11 7.9 0.001 0.001 1.320 1.320 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.288 1.307 jit_kernel_multiply 6 16.1 0.416 1.264 0.416 1.264 potential_pw2rs 119 12.3 0.009 0.009 1.240 1.244 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.233 1.243 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.721 1.183 cp_fm_upper_to_full 72 14.2 0.803 1.145 0.803 1.145 qs_energies_init_hamiltonians 11 5.9 0.005 0.017 1.131 1.135 acc_transpose_blocks_kernels 27432 16.5 0.273 0.279 1.048 1.060 transfer_rs2pw 487 10.6 0.005 0.005 0.902 1.051 dbcsr_complete_redistribute 329 12.2 0.122 0.151 0.749 1.017 make_images_data 4572 15.5 0.047 0.052 0.817 0.936 hybrid_alltoall_any 4725 16.4 0.066 0.156 0.693 0.884 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 0.805 0.874 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.558 0.820 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.806 0.810 mp_alltoall_d11v 2130 13.8 0.696 0.807 0.696 0.807 jit_kernel_transpose 5 15.6 0.776 0.782 0.776 0.782 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.803000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.545455, yerr=3.677045 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 641.003520E+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 0.022 0.047 29.102 29.103 qs_mol_dyn_low 1 2.0 0.003 0.003 28.756 28.792 qs_forces 11 3.9 0.002 0.003 28.650 28.652 qs_energies 11 4.9 0.007 0.017 26.957 26.961 scf_env_do_scf 11 5.9 0.000 0.001 21.493 21.493 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.072 19.074 velocity_verlet 10 3.0 0.002 0.002 14.538 14.543 dbcsr_multiply_generic 2286 12.5 0.092 0.096 13.051 13.131 qs_scf_new_mos 108 7.5 0.001 0.001 11.584 11.604 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.584 11.603 multiply_cannon 2286 13.5 0.223 0.229 10.566 10.979 ot_scf_mini 108 9.5 0.002 0.002 10.881 10.907 multiply_cannon_loop 2286 14.5 0.643 0.669 9.675 9.810 ot_mini 108 10.5 0.001 0.001 6.268 6.298 multiply_cannon_multrec 9144 15.5 1.676 1.931 5.993 6.269 rebuild_ks_matrix 119 8.3 0.000 0.000 5.672 5.696 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.671 5.696 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.045 5.066 qs_ot_get_derivative 108 11.5 0.001 0.001 4.992 5.015 dbcsr_mm_accdrv_process 12550 15.8 3.547 4.270 4.206 4.312 init_scf_run 11 5.9 0.000 0.001 4.020 4.020 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.019 4.019 sum_up_and_integrate 119 10.3 0.001 0.001 3.378 3.381 integrate_v_rspace 119 11.3 0.003 0.003 3.368 3.371 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.269 3.277 calculate_rho_elec 119 8.7 0.060 0.061 3.269 3.276 calculate_first_density_matrix 1 7.0 0.000 0.000 2.893 2.894 qs_ot_get_p 119 10.4 0.001 0.001 2.754 2.791 init_scf_loop 11 6.9 0.000 0.000 2.401 2.403 grid_integrate_task_list 119 12.3 1.870 1.943 1.870 1.943 pw_transfer 1439 11.6 0.065 0.068 1.934 1.943 make_m2s 4572 13.5 0.034 0.035 1.729 1.859 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.841 1.852 mp_waitall_1 115863 16.7 1.358 1.846 1.358 1.846 calculate_dm_sparse 119 9.5 0.000 0.000 1.780 1.800 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.791 1.793 make_images 4572 14.5 0.269 0.300 1.641 1.769 density_rs2pw 119 9.7 0.003 0.004 1.664 1.752 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.696 1.718 prepare_preconditioner 11 7.9 0.000 0.000 1.680 1.685 make_preconditioner 11 8.9 0.000 0.000 1.680 1.685 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.645 1.646 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.573 1.602 acc_transpose_blocks 9144 15.5 0.042 0.043 1.514 1.552 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.550 1.550 fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.524 1.536 jit_kernel_multiply 8 15.4 0.619 1.499 0.619 1.499 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.491 1.499 grid_collocate_task_list 119 9.7 1.296 1.371 1.296 1.371 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.325 1.338 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.286 1.294 cp_fm_diag_elpa_base 50 14.0 1.260 1.275 1.285 1.293 fft3d_ps 1201 14.6 0.561 0.572 1.254 1.262 ot_diis_step 108 11.5 0.013 0.013 1.261 1.261 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.212 1.243 apply_single 119 13.6 0.000 0.000 1.212 1.243 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.218 1.220 potential_pw2rs 119 12.3 0.010 0.011 1.194 1.196 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.172 1.178 wfi_extrapolate 11 7.9 0.001 0.001 1.076 1.076 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.930 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.742 0.928 mp_alltoall_d11v 2130 13.8 0.758 0.903 0.758 0.903 make_images_data 4572 15.5 0.042 0.046 0.734 0.874 transfer_rs2pw 487 10.6 0.004 0.005 0.758 0.864 parallel_gemm_fm 81 9.0 0.000 0.000 0.849 0.850 parallel_gemm_fm_cosma 81 10.0 0.849 0.850 0.849 0.850 cp_fm_cholesky_invert 11 10.9 0.836 0.838 0.836 0.838 make_basis_sm 11 9.8 0.000 0.000 0.817 0.818 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.809 0.815 acc_transpose_blocks_sync 27432 16.5 0.719 0.751 0.719 0.751 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.748 0.751 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.366 0.750 acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.737 0.743 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.666 0.713 transfer_pw2rs 487 13.2 0.003 0.004 0.637 0.638 jit_kernel_transpose 5 15.6 0.619 0.625 0.619 0.625 mp_allgather_i34 2286 14.5 0.207 0.609 0.207 0.609 mp_alltoall_z22v 1201 16.6 0.568 0.602 0.568 0.602 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.103000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=604.272727, yerr=8.739575 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 770.220032E+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 0.025 0.059 44.310 44.318 qs_mol_dyn_low 1 2.0 0.003 0.003 43.911 43.919 qs_forces 11 3.9 0.005 0.027 43.318 43.323 qs_energies 11 4.9 0.001 0.001 41.323 41.333 scf_env_do_scf 11 5.9 0.001 0.001 34.922 34.922 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.109 27.111 velocity_verlet 10 3.0 0.005 0.009 24.522 24.594 dbcsr_multiply_generic 2286 12.5 0.100 0.102 20.004 20.251 qs_scf_new_mos 108 7.5 0.001 0.001 17.717 17.818 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.717 17.817 multiply_cannon 2286 13.5 0.297 0.304 15.943 16.973 ot_scf_mini 108 9.5 0.002 0.002 16.548 16.652 multiply_cannon_loop 2286 14.5 0.873 0.880 14.648 15.716 ot_mini 108 10.5 0.001 0.001 10.108 10.227 multiply_cannon_multrec 9144 15.5 3.397 4.630 9.422 9.754 qs_ot_get_derivative 108 11.5 0.001 0.001 8.016 8.120 init_scf_loop 11 6.9 0.000 0.000 7.784 7.787 dbcsr_mm_accdrv_process 12550 15.8 4.798 7.215 5.886 7.445 rebuild_ks_matrix 119 8.3 0.000 0.000 7.108 7.254 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.108 7.254 prepare_preconditioner 11 7.9 0.000 0.000 6.830 6.844 make_preconditioner 11 8.9 0.000 0.000 6.830 6.844 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.377 6.722 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.403 6.535 cp_fm_upper_to_full 72 14.2 3.170 4.568 3.170 4.568 init_scf_run 11 5.9 0.000 0.001 4.316 4.316 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.316 4.316 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.017 4.022 calculate_rho_elec 119 8.7 0.118 0.121 4.016 4.021 sum_up_and_integrate 119 10.3 0.001 0.001 3.776 3.783 integrate_v_rspace 119 11.3 0.004 0.004 3.766 3.773 qs_ot_get_p 119 10.4 0.001 0.001 3.474 3.612 mp_waitall_1 94719 16.7 2.524 3.526 2.524 3.526 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.050 3.504 calculate_first_density_matrix 1 7.0 0.000 0.000 2.835 2.836 dbcsr_complete_redistribute 329 12.2 0.286 0.293 2.013 2.824 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.282 2.770 apply_single 119 13.6 0.000 0.000 2.281 2.769 pw_transfer 1439 11.6 0.068 0.068 2.612 2.617 make_m2s 4572 13.5 0.037 0.038 2.434 2.604 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.532 2.533 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.514 2.519 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.692 2.500 make_images 4572 14.5 0.353 0.386 2.313 2.482 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.416 2.436 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.272 2.316 calculate_dm_sparse 119 9.5 0.000 0.000 2.260 2.278 mp_alltoall_i22 627 13.8 1.425 2.271 1.425 2.271 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.448 2.248 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.085 2.140 fft_wrap_pw1pw2_140 487 13.2 0.575 0.582 2.112 2.118 grid_integrate_task_list 119 12.3 2.080 2.107 2.080 2.107 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.076 2.077 density_rs2pw 119 9.7 0.003 0.004 2.051 2.075 ot_diis_step 108 11.5 0.014 0.014 2.064 2.064 mp_sum_l 7287 12.8 1.096 2.064 1.096 2.064 acc_transpose_blocks 9144 15.5 0.044 0.045 1.851 1.866 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.800 1.807 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.713 1.714 jit_kernel_multiply 6 15.5 1.059 1.708 1.059 1.708 fft3d_ps 1201 14.6 0.599 0.609 1.611 1.618 grid_collocate_task_list 119 9.7 1.522 1.554 1.522 1.554 cp_fm_cholesky_invert 11 10.9 1.437 1.441 1.437 1.441 wfi_extrapolate 11 7.9 0.001 0.001 1.417 1.417 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.412 1.412 cp_fm_diag_elpa_base 50 14.0 1.264 1.319 1.410 1.410 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.096 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.316 1.336 potential_pw2rs 119 12.3 0.014 0.014 1.285 1.287 make_images_data 4572 15.5 0.046 0.049 1.048 1.268 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.256 1.261 mp_alltoall_d11v 2130 13.8 1.176 1.200 1.176 1.200 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.129 1.150 acc_transpose_blocks_sync 27432 16.5 1.110 1.126 1.110 1.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.992 1.031 qs_create_task_list 11 7.9 0.000 0.001 0.932 0.945 generate_qs_task_list 11 8.9 0.367 0.387 0.931 0.944 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.930 mp_alltoall_z22v 1201 16.6 0.876 0.900 0.876 0.900 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.318000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=724.000000, yerr=10.862780 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 504.000512E+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 657469. 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 0.013 0.056 81.863 81.864 qs_mol_dyn_low 1 2.0 0.003 0.005 81.453 81.461 qs_forces 11 3.9 0.003 0.003 81.342 81.344 qs_energies 11 4.9 0.001 0.002 78.510 78.522 scf_env_do_scf 11 5.9 0.000 0.001 69.128 69.130 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.766 63.767 dbcsr_multiply_generic 2055 12.4 0.105 0.108 51.039 51.242 qs_scf_new_mos 99 7.5 0.000 0.001 46.959 47.076 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.959 47.076 ot_scf_mini 99 9.5 0.002 0.002 44.667 44.735 multiply_cannon 2055 13.4 0.184 0.189 42.690 43.436 velocity_verlet 10 3.0 0.001 0.002 42.718 42.719 multiply_cannon_loop 2055 14.4 1.796 1.833 41.745 42.471 ot_mini 99 10.5 0.001 0.001 26.641 26.703 qs_ot_get_derivative 99 11.5 0.001 0.001 19.807 19.888 multiply_cannon_multrec 49320 15.4 11.428 12.100 17.542 18.429 rebuild_ks_matrix 110 8.3 0.000 0.000 14.393 14.471 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.393 14.470 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.624 12.694 mp_waitall_1 220248 16.4 10.578 11.470 10.578 11.470 multiply_cannon_sync_h2d 49320 15.4 9.677 10.345 9.677 10.345 qs_ot_get_p 110 10.4 0.001 0.001 9.619 9.705 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.555 8.103 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.243 7.716 apply_single 110 13.6 0.000 0.001 7.242 7.716 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.496 7.455 init_scf_run 11 5.9 0.000 0.001 6.963 6.964 scf_env_initial_rho_setup 11 6.9 0.007 0.011 6.963 6.964 sum_up_and_integrate 110 10.3 0.001 0.003 6.922 6.934 integrate_v_rspace 110 11.3 0.003 0.003 6.897 6.915 ot_diis_step 99 11.5 0.006 0.006 6.601 6.601 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.456 6.476 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.183 6.292 calculate_rho_elec 110 8.6 0.021 0.024 6.182 6.291 dbcsr_mm_accdrv_process 87628 16.1 3.035 3.109 5.983 6.277 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.632 5.632 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.361 5.405 init_scf_loop 11 6.9 0.000 0.000 5.336 5.336 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.074 5.097 cp_fm_diag_elpa_base 48 14.0 5.062 5.086 5.073 5.096 mp_sum_l 6594 12.7 4.024 4.681 4.024 4.681 wfi_extrapolate 11 7.9 0.001 0.001 4.012 4.012 make_m2s 4110 13.4 0.060 0.065 3.886 3.997 make_images 4110 14.4 0.176 0.188 3.791 3.905 calculate_dm_sparse 110 9.5 0.001 0.001 3.733 3.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.666 3.670 multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.298 3.493 density_rs2pw 110 9.6 0.004 0.005 3.247 3.464 grid_integrate_task_list 110 12.3 3.252 3.455 3.252 3.455 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.321 3.360 prepare_preconditioner 11 7.9 0.000 0.000 3.190 3.212 make_preconditioner 11 8.9 0.000 0.000 3.189 3.212 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.103 3.151 pw_transfer 1331 11.6 0.055 0.065 2.979 3.057 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.989 3.027 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.891 2.972 calculate_first_density_matrix 1 7.0 0.000 0.001 2.841 2.856 jit_kernel_multiply 13 15.9 2.668 2.726 2.668 2.726 acc_transpose_blocks 49320 15.4 0.217 0.239 2.616 2.676 mp_alltoall_d11v 2046 13.8 2.000 2.610 2.000 2.610 fft_wrap_pw1pw2_140 451 13.1 0.391 0.430 2.483 2.571 potential_pw2rs 110 12.3 0.005 0.006 2.521 2.537 grid_collocate_task_list 110 9.6 2.156 2.333 2.156 2.333 mp_waitany 14300 13.8 1.952 2.287 1.952 2.287 transfer_rs2pw 451 10.6 0.005 0.006 1.988 2.255 fft3d_ps 1111 14.6 0.794 0.887 2.184 2.237 mp_sum_d 3889 11.9 1.398 1.959 1.398 1.959 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.899 1.911 make_images_data 4110 15.4 0.043 0.047 1.740 1.865 hybrid_alltoall_any 4261 16.3 0.085 0.488 1.501 1.803 qs_energies_init_hamiltonians 11 5.9 0.009 0.038 1.774 1.793 cp_fm_cholesky_invert 11 10.9 1.740 1.744 1.740 1.744 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.717 1.742 transfer_pw2rs 451 13.1 0.006 0.007 1.715 1.722 rs_gather_matrices 110 12.3 0.110 0.125 1.060 1.663 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.864000, 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 592.232448E+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 2812044. 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 0.008 0.027 68.910 68.910 qs_mol_dyn_low 1 2.0 0.003 0.003 68.673 68.682 qs_forces 11 3.9 0.004 0.006 68.596 68.599 qs_energies 11 4.9 0.001 0.002 65.281 65.287 scf_env_do_scf 11 5.9 0.000 0.001 56.315 56.319 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.830 48.831 dbcsr_multiply_generic 2055 12.4 0.113 0.118 38.368 38.563 velocity_verlet 10 3.0 0.001 0.002 35.876 35.877 qs_scf_new_mos 99 7.5 0.001 0.001 33.082 33.220 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.081 33.219 multiply_cannon 2055 13.4 0.224 0.247 31.847 33.013 ot_scf_mini 99 9.5 0.003 0.003 31.420 31.566 multiply_cannon_loop 2055 14.4 1.171 1.194 30.568 31.529 ot_mini 99 10.5 0.001 0.001 18.410 18.564 multiply_cannon_multrec 24660 15.4 7.016 8.826 14.076 15.637 rebuild_ks_matrix 110 8.3 0.000 0.000 13.479 13.624 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.478 13.624 qs_ot_get_derivative 99 11.5 0.001 0.001 12.577 12.724 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.854 11.982 mp_waitall_1 176588 16.5 7.536 9.933 7.536 9.933 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.180 8.098 init_scf_loop 11 6.9 0.000 0.000 7.450 7.450 multiply_cannon_sync_h2d 24660 15.4 6.402 7.385 6.402 7.385 dbcsr_mm_accdrv_process 52282 16.1 5.495 6.270 6.890 7.193 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.515 7.081 apply_single 110 13.6 0.000 0.001 6.515 7.081 init_scf_run 11 5.9 0.000 0.001 6.570 6.571 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.570 6.571 qs_ot_get_p 110 10.4 0.001 0.001 6.351 6.520 sum_up_and_integrate 110 10.3 0.001 0.002 6.314 6.325 integrate_v_rspace 110 11.3 0.003 0.003 6.287 6.298 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.824 5.856 calculate_rho_elec 110 8.6 0.039 0.047 5.823 5.855 ot_diis_step 99 11.5 0.010 0.010 5.786 5.786 prepare_preconditioner 11 7.9 0.000 0.000 5.449 5.473 make_preconditioner 11 8.9 0.000 0.000 5.449 5.473 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.722 5.431 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.031 5.187 make_m2s 4110 13.4 0.057 0.060 4.179 4.668 make_images 4110 14.4 0.409 0.471 4.069 4.555 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.489 4.509 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.026 4.026 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.639 3.640 pw_transfer 1331 11.6 0.066 0.072 3.486 3.623 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.379 3.518 wfi_extrapolate 11 7.9 0.001 0.001 3.493 3.494 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.469 3.483 cp_fm_diag_elpa_base 48 14.0 3.423 3.445 3.467 3.480 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.311 3.362 grid_integrate_task_list 110 12.3 3.165 3.334 3.165 3.334 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.262 3.334 density_rs2pw 110 9.6 0.004 0.005 3.074 3.221 fft_wrap_pw1pw2_140 451 13.1 0.460 0.474 2.908 3.048 calculate_dm_sparse 110 9.5 0.001 0.001 2.996 3.025 calculate_first_density_matrix 1 7.0 0.000 0.000 2.979 2.984 make_images_data 4110 15.4 0.048 0.052 2.282 2.788 hybrid_alltoall_any 4261 16.3 0.107 0.459 1.970 2.771 fft3d_ps 1111 14.6 1.114 1.338 2.474 2.624 cp_fm_cholesky_invert 11 10.9 2.527 2.534 2.527 2.534 mp_sum_l 6594 12.7 1.727 2.446 1.727 2.446 acc_transpose_blocks 24660 15.4 0.118 0.122 2.289 2.434 grid_collocate_task_list 110 9.6 2.165 2.326 2.165 2.326 potential_pw2rs 110 12.3 0.008 0.009 2.186 2.198 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.965 1.989 qs_energies_init_hamiltonians 11 5.9 0.002 0.006 1.870 1.873 mp_alltoall_d11v 2046 13.8 1.722 1.864 1.722 1.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.780 1.793 jit_kernel_multiply 9 16.2 1.028 1.773 1.028 1.773 multiply_cannon_metrocomm4 22605 15.4 0.077 0.082 0.756 1.702 mp_allgather_i34 2055 14.4 0.586 1.617 0.586 1.617 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.585 1.598 transfer_rs2pw 451 10.6 0.006 0.007 1.400 1.533 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.385 1.491 mp_irecv_dv 57340 16.2 0.629 1.486 0.629 1.486 dbcsr_complete_redistribute 325 12.2 0.238 0.302 1.148 1.411 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.910000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.636364, yerr=6.799368 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 667.488256E+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 0.022 0.046 60.638 60.640 qs_mol_dyn_low 1 2.0 0.003 0.003 60.283 60.293 qs_forces 11 3.9 0.003 0.003 60.219 60.219 qs_energies 11 4.9 0.001 0.002 57.044 57.047 scf_env_do_scf 11 5.9 0.000 0.001 48.230 48.230 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.760 39.761 velocity_verlet 10 3.0 0.001 0.002 32.357 32.358 dbcsr_multiply_generic 2055 12.4 0.105 0.108 29.188 29.453 qs_scf_new_mos 99 7.5 0.001 0.001 25.206 25.296 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.205 25.295 ot_scf_mini 99 9.5 0.002 0.002 23.961 24.072 multiply_cannon 2055 13.4 0.213 0.221 22.928 24.005 multiply_cannon_loop 2055 14.4 0.820 0.858 21.797 22.966 ot_mini 99 10.5 0.001 0.001 13.729 13.847 rebuild_ks_matrix 110 8.3 0.000 0.000 12.158 12.301 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.157 12.301 multiply_cannon_multrec 16440 15.4 3.675 4.815 9.908 10.911 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.712 10.844 mp_waitall_1 139946 16.5 6.971 9.988 6.971 9.988 qs_ot_get_derivative 99 11.5 0.001 0.001 9.315 9.425 init_scf_loop 11 6.9 0.000 0.000 8.435 8.437 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.355 7.410 prepare_preconditioner 11 7.9 0.000 0.000 6.621 6.638 make_preconditioner 11 8.9 0.000 0.000 6.621 6.638 init_scf_run 11 5.9 0.000 0.001 6.412 6.412 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.412 6.412 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.957 6.308 sum_up_and_integrate 110 10.3 0.001 0.002 6.268 6.293 integrate_v_rspace 110 11.3 0.003 0.003 6.242 6.266 dbcsr_mm_accdrv_process 34862 16.1 5.402 5.788 6.077 6.239 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.705 5.713 calculate_rho_elec 110 8.6 0.059 0.059 5.705 5.713 qs_ot_get_p 110 10.4 0.001 0.001 5.395 5.517 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.878 5.415 apply_single 110 13.6 0.000 0.000 4.878 5.415 make_m2s 4110 13.4 0.049 0.050 4.209 4.563 make_images 4110 14.4 0.398 0.524 4.093 4.445 ot_diis_step 99 11.5 0.011 0.011 4.385 4.386 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.270 3.879 multiply_cannon_sync_h2d 16440 15.4 3.221 3.817 3.221 3.817 qs_ot_p2m_diag 48 11.0 0.041 0.044 3.757 3.763 pw_transfer 1331 11.6 0.066 0.073 3.574 3.588 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.467 3.483 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.382 3.382 grid_integrate_task_list 110 12.3 3.176 3.372 3.176 3.372 calculate_first_density_matrix 1 7.0 0.000 0.000 3.355 3.356 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.155 3.157 density_rs2pw 110 9.6 0.004 0.005 2.946 3.113 fft_wrap_pw1pw2_140 451 13.1 0.577 0.585 2.999 3.019 wfi_extrapolate 11 7.9 0.001 0.001 2.966 2.966 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.817 2.870 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.852 2.862 cp_fm_diag_elpa_base 48 14.0 2.787 2.814 2.850 2.860 make_images_data 4110 15.4 0.045 0.050 2.399 2.834 hybrid_alltoall_any 4261 16.3 0.109 0.381 2.091 2.756 calculate_dm_sparse 110 9.5 0.001 0.001 2.591 2.621 cp_fm_cholesky_invert 11 10.9 2.604 2.610 2.604 2.610 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.428 2.497 fft3d_ps 1111 14.6 1.090 1.097 2.410 2.424 multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.878 2.398 grid_collocate_task_list 110 9.6 2.224 2.343 2.224 2.343 mp_irecv_dv 48980 15.7 0.803 2.270 0.803 2.270 mp_alltoall_d11v 2046 13.8 1.754 2.161 1.754 2.161 potential_pw2rs 110 12.3 0.011 0.012 2.127 2.142 acc_transpose_blocks 16440 15.4 0.078 0.080 1.995 2.134 mp_sum_l 6594 12.7 1.431 2.119 1.431 2.119 qs_energies_init_hamiltonians 11 5.9 0.002 0.010 1.966 1.966 dbcsr_complete_redistribute 325 12.2 0.328 0.366 1.419 1.854 cp_fm_upper_to_full 70 14.2 1.359 1.708 1.359 1.708 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.638 1.653 cp_fm_cholesky_decompose 22 10.9 1.557 1.583 1.557 1.583 mp_allgather_i34 2055 14.4 0.439 1.548 0.439 1.548 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.531 1.543 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.371 1.481 transfer_rs2pw 451 10.6 0.005 0.006 1.270 1.441 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.962 1.392 mp_waitany 17072 13.8 1.137 1.358 1.137 1.358 rs_gather_matrices 110 12.3 0.139 0.152 0.889 1.304 parallel_gemm_fm 81 9.0 0.000 0.000 1.289 1.291 parallel_gemm_fm_cosma 81 10.0 1.289 1.290 1.289 1.290 make_basis_sm 11 9.8 0.000 0.000 1.279 1.282 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.271 1.279 acc_transpose_blocks_kernels 16440 16.4 0.217 0.222 1.187 1.217 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.640000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.818182, yerr=7.883449 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 731.717632E+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 0.023 0.069 67.326 67.328 qs_mol_dyn_low 1 2.0 0.003 0.003 67.012 67.021 qs_forces 11 3.9 0.013 0.025 66.663 66.665 qs_energies 11 4.9 0.004 0.019 63.254 63.269 scf_env_do_scf 11 5.9 0.001 0.001 53.939 53.943 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 42.453 42.455 velocity_verlet 10 3.0 0.005 0.006 37.131 37.145 dbcsr_multiply_generic 2055 12.4 0.113 0.119 31.344 31.551 qs_scf_new_mos 99 7.5 0.001 0.001 28.001 28.119 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.001 28.118 ot_scf_mini 99 9.5 0.003 0.004 26.315 26.406 multiply_cannon 2055 13.4 0.239 0.258 24.334 25.187 multiply_cannon_loop 2055 14.4 1.415 1.497 22.808 23.532 ot_mini 99 10.5 0.001 0.001 15.058 15.177 multiply_cannon_multrec 24660 15.4 4.110 6.893 13.372 14.383 rebuild_ks_matrix 110 8.3 0.000 0.000 11.892 11.988 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.891 11.988 init_scf_loop 11 6.9 0.015 0.064 11.447 11.453 qs_ot_get_derivative 99 11.5 0.001 0.001 10.831 10.927 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.483 10.572 dbcsr_mm_accdrv_process 52304 16.0 8.122 9.629 9.104 10.103 prepare_preconditioner 11 7.9 0.000 0.000 9.639 9.653 make_preconditioner 11 8.9 0.000 0.002 9.639 9.653 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.919 9.344 qs_ot_get_p 110 10.4 0.038 0.295 6.150 6.279 sum_up_and_integrate 110 10.3 0.001 0.002 6.205 6.222 integrate_v_rspace 110 11.3 0.003 0.003 6.179 6.197 init_scf_run 11 5.9 0.000 0.001 6.094 6.095 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.094 6.094 mp_waitall_1 121746 16.5 4.098 6.080 4.098 6.080 make_m2s 4110 13.4 0.060 0.062 5.335 5.781 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.761 5.769 calculate_rho_elec 110 8.6 0.078 0.081 5.760 5.768 make_images 4110 14.4 0.579 0.700 5.193 5.635 cp_fm_upper_to_full 70 14.2 3.304 4.767 3.304 4.767 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.090 4.196 apply_single 110 13.6 0.000 0.000 4.089 4.196 ot_diis_step 99 11.5 0.011 0.012 4.186 4.186 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.985 4.005 dbcsr_complete_redistribute 325 12.2 0.425 0.469 2.632 3.745 pw_transfer 1331 11.6 0.066 0.075 3.633 3.668 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.527 3.570 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.526 3.565 calculate_dm_sparse 110 9.5 0.001 0.001 3.472 3.499 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.410 3.462 grid_integrate_task_list 110 12.3 3.299 3.420 3.299 3.420 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.407 3.407 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.079 3.177 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.415 3.136 fft_wrap_pw1pw2_140 451 13.1 0.610 0.631 3.042 3.085 make_images_data 4110 15.4 0.048 0.052 2.610 3.079 density_rs2pw 110 9.6 0.004 0.004 2.889 3.057 calculate_first_density_matrix 1 7.0 0.001 0.002 3.004 3.006 hybrid_alltoall_any 4261 16.3 0.123 0.460 2.282 3.004 wfi_extrapolate 11 7.9 0.001 0.001 2.994 2.994 acc_transpose_blocks 24660 15.4 0.115 0.119 2.719 2.875 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.864 2.872 cp_fm_diag_elpa_base 48 14.0 2.719 2.777 2.862 2.871 mp_alltoall_i22 605 13.7 1.669 2.854 1.669 2.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.850 2.852 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.711 2.783 qs_energies_init_hamiltonians 11 5.9 0.257 0.352 2.700 2.721 cp_fm_cholesky_invert 11 10.9 2.581 2.589 2.581 2.589 multiply_cannon_sync_h2d 24660 15.4 2.385 2.539 2.385 2.539 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.480 2.516 fft3d_ps 1111 14.6 1.084 1.112 2.407 2.428 grid_collocate_task_list 110 9.6 2.266 2.415 2.266 2.415 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.029 2.043 potential_pw2rs 110 12.3 0.012 0.013 2.018 2.026 mp_alltoall_d11v 2046 13.8 1.705 1.923 1.705 1.923 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.802 1.843 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.611 1.709 mp_sum_l 6594 12.7 0.999 1.669 0.999 1.669 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.651 1.662 cp_fm_cholesky_decompose 22 10.9 1.618 1.656 1.618 1.656 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.332 1.646 acc_transpose_blocks_sync 73980 16.4 1.398 1.532 1.398 1.532 multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.859 1.422 transfer_rs2pw 451 10.6 0.005 0.006 1.212 1.363 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.328000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.727273, yerr=7.664451 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 856.899584E+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 0.010 0.032 56.139 56.140 qs_mol_dyn_low 1 2.0 0.003 0.003 55.860 55.870 qs_forces 11 3.9 0.003 0.003 55.796 55.798 qs_energies 11 4.9 0.001 0.002 52.166 52.171 scf_env_do_scf 11 5.9 0.000 0.001 43.124 43.126 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.425 35.426 velocity_verlet 10 3.0 0.002 0.002 30.895 30.897 dbcsr_multiply_generic 2055 12.4 0.104 0.109 24.190 24.348 qs_scf_new_mos 99 7.5 0.001 0.001 21.035 21.088 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.035 21.087 multiply_cannon 2055 13.4 0.235 0.251 18.587 19.985 ot_scf_mini 99 9.5 0.002 0.002 19.792 19.822 multiply_cannon_loop 2055 14.4 0.605 0.633 17.311 17.640 rebuild_ks_matrix 110 8.3 0.000 0.000 11.516 11.551 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.515 11.551 ot_mini 99 10.5 0.001 0.001 11.141 11.166 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.248 10.276 multiply_cannon_multrec 8220 15.4 3.236 4.410 8.139 9.100 init_scf_loop 11 6.9 0.000 0.000 7.653 7.654 qs_ot_get_derivative 99 11.5 0.001 0.001 7.450 7.479 mp_waitall_1 103326 16.6 5.794 7.432 5.794 7.432 sum_up_and_integrate 110 10.3 0.001 0.002 6.128 6.139 integrate_v_rspace 110 11.3 0.003 0.003 6.101 6.113 prepare_preconditioner 11 7.9 0.000 0.000 5.935 5.941 make_preconditioner 11 8.9 0.000 0.000 5.935 5.941 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.891 5.905 calculate_rho_elec 110 8.6 0.114 0.114 5.890 5.905 init_scf_run 11 5.9 0.000 0.001 5.902 5.902 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.901 5.902 dbcsr_mm_accdrv_process 17442 15.9 3.427 4.529 4.764 5.760 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.519 5.588 qs_ot_get_p 110 10.4 0.001 0.001 4.774 4.804 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.968 4.579 make_m2s 4110 13.4 0.038 0.039 4.229 4.523 make_images 4110 14.4 0.650 0.714 4.099 4.395 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.743 3.815 apply_single 110 13.6 0.000 0.000 3.743 3.814 pw_transfer 1331 11.6 0.066 0.072 3.786 3.796 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.678 3.692 ot_diis_step 99 11.5 0.012 0.012 3.667 3.668 grid_integrate_task_list 110 12.3 3.395 3.482 3.395 3.482 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.345 3.348 fft_wrap_pw1pw2_140 451 13.1 0.780 0.792 3.192 3.211 calculate_first_density_matrix 1 7.0 0.000 0.000 3.115 3.116 density_rs2pw 110 9.6 0.004 0.004 2.877 3.063 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.007 3.008 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.897 2.898 cp_fm_cholesky_invert 11 10.9 2.845 2.848 2.845 2.848 calculate_dm_sparse 110 9.5 0.001 0.001 2.692 2.739 hybrid_alltoall_any 4261 16.3 0.201 0.857 2.236 2.700 wfi_extrapolate 11 7.9 0.001 0.001 2.692 2.693 qs_energies_init_hamiltonians 11 5.9 0.005 0.012 2.680 2.688 make_images_data 4110 15.4 0.040 0.046 2.249 2.618 grid_collocate_task_list 110 9.6 2.366 2.553 2.366 2.553 multiply_cannon_sync_h2d 8220 15.4 2.381 2.496 2.381 2.496 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.460 2.468 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.419 2.467 cp_fm_diag_elpa_base 48 14.0 2.404 2.426 2.459 2.466 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.439 2.453 fft3d_ps 1111 14.6 1.135 1.146 2.340 2.350 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 1.997 potential_pw2rs 110 12.3 0.015 0.015 1.927 1.930 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.897 1.917 acc_transpose_blocks 8220 15.4 0.040 0.041 1.770 1.814 mp_alltoall_d11v 2046 13.8 1.648 1.744 1.648 1.744 cp_fm_cholesky_decompose 22 10.9 1.648 1.667 1.648 1.667 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.652 1.665 dbcsr_complete_redistribute 325 12.2 0.625 0.688 1.531 1.629 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.505 1.614 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.597 1.604 mp_allgather_i34 2055 14.4 0.444 1.524 0.444 1.524 jit_kernel_multiply 7 15.4 1.020 1.504 1.020 1.504 transfer_rs2pw 451 10.6 0.005 0.005 1.111 1.310 qs_create_task_list 11 7.9 0.001 0.001 1.210 1.307 generate_qs_task_list 11 8.9 0.373 0.439 1.209 1.307 mp_waitany 9240 13.8 1.051 1.261 1.051 1.261 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.767 1.252 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.169 1.186 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.468 1.127 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.140000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=808.363636, yerr=10.385941 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 1.374831E+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 0.024 0.051 87.577 87.584 qs_mol_dyn_low 1 2.0 0.003 0.003 86.925 86.933 qs_forces 11 3.9 0.003 0.004 86.803 86.808 qs_energies 11 4.9 0.003 0.004 82.726 82.730 scf_env_do_scf 11 5.9 0.001 0.001 72.000 72.001 velocity_verlet 10 3.0 0.007 0.008 55.079 55.091 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.899 43.900 dbcsr_multiply_generic 2055 12.4 0.118 0.124 30.245 30.369 init_scf_loop 11 6.9 0.000 0.000 28.030 28.033 qs_scf_new_mos 99 7.5 0.001 0.001 26.882 26.914 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.882 26.914 prepare_preconditioner 11 7.9 0.000 0.000 26.041 26.048 make_preconditioner 11 8.9 0.000 0.000 26.041 26.048 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.142 25.534 ot_scf_mini 99 9.5 0.002 0.002 25.098 25.123 multiply_cannon 2055 13.4 0.334 0.355 23.324 24.059 multiply_cannon_loop 2055 14.4 0.825 0.849 21.555 21.841 cp_fm_upper_to_full 70 14.2 12.617 18.258 12.617 18.258 ot_mini 99 10.5 0.001 0.001 14.424 14.449 rebuild_ks_matrix 110 8.3 0.000 0.001 13.438 13.473 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.438 13.472 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.189 12.221 multiply_cannon_multrec 8220 15.4 4.482 4.621 10.629 10.833 dbcsr_complete_redistribute 325 12.2 1.073 1.100 7.506 10.805 qs_ot_get_derivative 99 11.5 0.001 0.001 9.867 9.892 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.501 9.797 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.883 9.147 mp_alltoall_i22 605 13.7 5.513 8.829 5.513 8.829 mp_waitall_1 84994 16.7 7.375 8.175 7.375 8.175 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.961 6.998 calculate_rho_elec 110 8.6 0.225 0.225 6.961 6.998 sum_up_and_integrate 110 10.3 0.002 0.002 6.639 6.661 integrate_v_rspace 110 11.3 0.004 0.004 6.611 6.633 init_scf_run 11 5.9 0.000 0.001 6.445 6.445 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.445 6.445 dbcsr_mm_accdrv_process 11614 15.7 4.000 5.039 5.999 6.209 make_m2s 4110 13.4 0.043 0.044 5.267 5.757 make_images 4110 14.4 0.888 0.945 5.078 5.567 qs_ot_get_p 110 10.4 0.001 0.001 5.415 5.447 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.695 5.155 apply_single 110 13.6 0.000 0.000 4.695 5.155 cp_fm_cholesky_invert 11 10.9 5.076 5.080 5.076 5.080 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.827 5.069 pw_transfer 1331 11.6 0.074 0.075 4.842 4.855 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.725 4.739 ot_diis_step 99 11.5 0.015 0.016 4.540 4.540 fft_wrap_pw1pw2_140 451 13.1 1.280 1.289 4.146 4.162 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.900 3.907 grid_integrate_task_list 110 12.3 3.672 3.736 3.672 3.736 qs_energies_init_hamiltonians 11 5.9 0.011 0.026 3.661 3.679 hybrid_alltoall_any 4261 16.3 0.263 0.565 2.753 3.474 density_rs2pw 110 9.6 0.004 0.004 3.448 3.471 calculate_dm_sparse 110 9.5 0.001 0.001 3.432 3.456 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.967 3.413 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.386 3.386 make_images_data 4110 15.4 0.045 0.048 2.733 3.323 wfi_extrapolate 11 7.9 0.001 0.001 3.273 3.273 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.215 3.218 multiply_cannon_sync_h2d 8220 15.4 3.126 3.151 3.126 3.151 calculate_first_density_matrix 1 7.0 0.000 0.000 3.058 3.059 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.813 2.814 cp_fm_diag_elpa_base 48 14.0 2.274 2.475 2.811 2.811 fft3d_ps 1111 14.6 1.302 1.318 2.777 2.796 grid_collocate_task_list 110 9.6 2.663 2.679 2.663 2.679 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.662 2.675 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.613 2.627 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.171 2.223 jit_kernel_multiply 10 15.1 1.801 2.212 1.801 2.212 potential_pw2rs 110 12.3 0.021 0.021 2.196 2.204 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.166 mp_alltoall_d11v 2046 13.8 1.941 1.992 1.941 1.992 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.945 1.959 cp_fm_cholesky_decompose 22 10.9 1.938 1.950 1.938 1.950 qs_create_task_list 11 7.9 0.001 0.001 1.881 1.925 generate_qs_task_list 11 8.9 0.730 0.783 1.880 1.924 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.846 1.849 acc_transpose_blocks 8220 15.4 0.041 0.041 1.789 1.827 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.715 1.752 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.584000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1242.636364, yerr=52.272490 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 633.864192E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3994 57876. MP_Allreduce 11064 797. MP_Sync 87 MP_Alltoall 2226 2556179. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 208.762 208.763 qs_mol_dyn_low 1 2.0 0.003 0.003 208.288 208.301 qs_forces 11 3.9 0.008 0.014 208.173 208.178 qs_energies 11 4.9 0.002 0.003 202.594 202.616 scf_env_do_scf 11 5.9 0.001 0.001 185.005 185.009 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.643 164.645 dbcsr_multiply_generic 2507 12.6 0.181 0.197 127.560 128.708 qs_scf_new_mos 117 7.6 0.001 0.001 125.280 125.530 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.279 125.530 velocity_verlet 10 3.0 0.001 0.002 123.826 123.827 ot_scf_mini 117 9.6 0.003 0.003 118.573 118.842 multiply_cannon 2507 13.6 0.238 0.246 102.955 105.468 multiply_cannon_loop 2507 14.6 2.405 2.467 100.837 103.154 ot_mini 117 10.6 0.001 0.001 66.988 67.278 multiply_cannon_multrec 60168 15.6 31.859 34.690 42.600 44.744 qs_ot_get_derivative 117 11.6 0.001 0.001 42.070 42.299 rebuild_ks_matrix 128 8.3 0.001 0.001 33.465 33.797 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.465 33.796 mp_waitall_1 267128 16.5 29.446 31.907 29.446 31.907 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.044 30.355 qs_ot_get_p 128 10.4 0.001 0.001 29.295 29.575 multiply_cannon_sync_h2d 60168 15.6 26.163 28.210 26.163 28.210 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.452 25.187 apply_single 128 13.6 0.001 0.001 24.451 25.187 ot_diis_step 117 11.6 0.008 0.008 24.638 24.639 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.734 22.818 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.425 20.649 init_scf_loop 11 6.9 0.000 0.001 20.288 20.289 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.908 19.908 multiply_cannon_metrocomm3 60168 15.6 0.117 0.122 16.480 19.482 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.955 16.997 cp_fm_diag_elpa_base 83 14.4 16.884 16.945 16.951 16.994 prepare_preconditioner 11 7.9 0.000 0.000 15.697 15.731 make_preconditioner 11 8.9 0.000 0.000 15.697 15.731 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.913 15.098 make_m2s 5014 13.6 0.106 0.114 13.989 14.475 make_images 5014 14.6 0.396 0.415 13.804 14.300 sum_up_and_integrate 128 10.3 0.002 0.004 13.907 13.923 integrate_v_rspace 128 11.3 0.004 0.004 13.849 13.868 init_scf_run 11 5.9 0.000 0.001 13.426 13.426 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.426 13.426 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.154 13.334 calculate_rho_elec 128 8.7 0.045 0.064 13.154 13.333 dbcsr_mm_accdrv_process 124484 16.2 4.715 4.919 10.315 10.931 mp_sum_l 7950 12.9 9.356 10.845 9.356 10.845 calculate_dm_sparse 128 9.5 0.001 0.001 9.275 9.440 wfi_extrapolate 11 7.9 0.001 0.001 9.040 9.040 cp_fm_cholesky_invert 11 10.9 8.910 8.918 8.910 8.918 multiply_cannon_metrocomm1 60168 15.6 0.094 0.098 6.461 8.368 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.224 8.342 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.170 8.267 make_images_data 5014 15.6 0.067 0.073 6.826 7.805 pw_transfer 1547 11.6 0.074 0.090 7.545 7.722 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.342 7.518 grid_integrate_task_list 128 12.3 7.058 7.471 7.058 7.471 hybrid_alltoall_any 5200 16.5 0.295 2.260 5.998 7.469 density_rs2pw 128 9.7 0.006 0.007 6.740 7.379 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.058 7.069 fft_wrap_pw1pw2_140 523 13.2 1.125 1.166 6.459 6.631 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.135 6.360 fft3d_ps 1291 14.7 2.192 2.850 5.349 5.684 mp_alltoall_d11v 2415 14.1 4.370 5.585 4.370 5.585 grid_collocate_task_list 128 9.7 4.834 5.166 4.834 5.166 cp_fm_cholesky_decompose 22 10.9 4.575 4.588 4.575 4.588 potential_pw2rs 128 12.3 0.009 0.010 4.423 4.442 calculate_first_density_matrix 1 7.0 0.000 0.000 4.208 4.215 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.763000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.454545, yerr=7.303345 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 841.617408E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826772352 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57903. MP_Allreduce 11138 958. MP_Sync 87 MP_Alltoall 1983 5621117. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.150 0.471 190.889 190.891 qs_mol_dyn_low 1 2.0 0.003 0.003 189.742 189.757 qs_forces 11 3.9 0.008 0.032 189.661 189.662 qs_energies 11 4.9 0.011 0.018 182.923 182.934 scf_env_do_scf 11 5.9 0.001 0.001 166.097 166.106 scf_env_do_scf_inner_loop 118 6.6 0.004 0.011 133.427 133.429 velocity_verlet 10 3.0 0.001 0.002 119.533 119.534 dbcsr_multiply_generic 2527 12.6 0.189 0.197 97.925 99.236 qs_scf_new_mos 118 7.6 0.001 0.001 94.795 95.398 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.795 95.397 ot_scf_mini 118 9.6 0.004 0.004 89.963 90.660 multiply_cannon 2527 13.6 0.505 0.560 77.721 81.835 multiply_cannon_loop 2527 14.6 1.589 1.667 74.797 77.564 ot_mini 118 10.6 0.001 0.001 50.488 51.104 mp_waitall_1 216438 16.6 24.216 37.688 24.216 37.688 multiply_cannon_multrec 30324 15.6 21.109 25.215 32.041 36.647 rebuild_ks_matrix 129 8.3 0.001 0.001 32.314 33.045 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.313 33.045 init_scf_loop 11 6.9 0.001 0.005 32.580 32.581 qs_ks_update_qs_env 129 7.6 0.001 0.001 29.077 29.745 multiply_cannon_metrocomm3 30324 15.6 0.097 0.103 15.840 29.011 qs_ot_get_derivative 118 11.6 0.001 0.002 28.329 29.007 prepare_preconditioner 11 7.9 0.000 0.000 28.305 28.388 make_preconditioner 11 8.9 0.000 0.002 28.305 28.388 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.976 27.543 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.228 23.364 apply_single 129 13.6 0.001 0.001 22.227 23.364 qs_ot_get_p 129 10.4 0.001 0.001 21.488 22.236 ot_diis_step 118 11.6 0.015 0.015 21.980 21.982 multiply_cannon_sync_h2d 30324 15.6 18.130 20.576 18.130 20.576 qs_ot_p2m_diag 83 11.4 0.212 0.409 16.550 16.587 cp_fm_cholesky_invert 11 10.9 16.541 16.553 16.541 16.553 make_m2s 5054 13.6 0.090 0.095 14.216 15.380 cp_dbcsr_syevd 83 12.4 0.008 0.024 15.322 15.346 make_images 5054 14.6 1.186 1.391 14.002 15.164 sum_up_and_integrate 129 10.3 0.002 0.004 14.025 14.060 integrate_v_rspace 129 11.3 0.004 0.005 13.965 14.002 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.377 13.404 calculate_rho_elec 129 8.7 0.088 0.104 13.377 13.404 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.963 11.996 cp_fm_diag_elpa_base 83 14.4 11.708 11.803 11.957 11.985 init_scf_run 11 5.9 0.000 0.001 11.900 11.902 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.900 11.901 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.134 11.614 dbcsr_mm_accdrv_process 62734 16.2 5.613 6.820 10.385 10.981 multiply_cannon_metrocomm4 27797 15.6 0.105 0.118 3.883 10.773 mp_irecv_dv 70031 16.3 3.676 10.373 3.676 10.373 make_images_data 5054 15.6 0.067 0.078 8.360 9.885 hybrid_alltoall_any 5240 16.5 0.355 1.524 7.088 9.362 pw_transfer 1559 11.6 0.086 0.095 8.580 8.644 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.355 8.421 wfi_extrapolate 11 7.9 0.001 0.001 8.320 8.320 grid_integrate_task_list 129 12.3 7.217 7.632 7.217 7.632 density_rs2pw 129 9.7 0.006 0.007 7.053 7.534 fft_wrap_pw1pw2_140 527 13.2 1.221 1.244 7.405 7.484 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.429 7.176 cp_fm_cholesky_decompose 22 10.9 6.851 6.930 6.851 6.930 calculate_dm_sparse 129 9.5 0.001 0.002 6.631 6.770 mp_sum_l 8010 12.9 4.183 6.421 4.183 6.421 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.271 6.281 fft3d_ps 1301 14.7 2.859 3.039 5.899 5.959 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.345 5.506 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.409 5.485 grid_collocate_task_list 129 9.7 5.038 5.435 5.038 5.435 mp_alltoall_d11v 2423 14.1 4.139 4.900 4.139 4.900 potential_pw2rs 129 12.3 0.016 0.019 4.469 4.484 mp_allgather_i34 2527 14.6 1.433 4.445 1.433 4.445 mp_sum_d 4499 12.1 2.667 4.105 2.667 4.105 dbcsr_complete_redistribute 395 12.7 0.774 0.851 3.160 3.998 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.891000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.909091, yerr=2.644189 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 951.246848E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889582784 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57812. MP_Allreduce 11152 997. MP_Sync 87 MP_Alltoall 1724 9394160. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.072 176.385 176.387 qs_mol_dyn_low 1 2.0 0.003 0.003 175.762 175.778 qs_forces 11 3.9 0.006 0.010 175.643 175.649 qs_energies 11 4.9 0.005 0.023 169.096 169.110 scf_env_do_scf 11 5.9 0.001 0.001 152.021 152.022 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.436 117.437 velocity_verlet 10 3.0 0.001 0.002 112.333 112.337 dbcsr_multiply_generic 2527 12.6 0.180 0.186 83.281 84.384 qs_scf_new_mos 118 7.6 0.001 0.001 80.265 80.624 qs_scf_loop_do_ot 118 8.6 0.001 0.002 80.264 80.623 ot_scf_mini 118 9.6 0.004 0.004 75.965 76.357 multiply_cannon 2527 13.6 0.510 0.531 63.607 68.959 multiply_cannon_loop 2527 14.6 1.136 1.200 60.656 63.094 ot_mini 118 10.6 0.001 0.001 42.749 43.140 mp_waitall_1 171878 16.6 25.692 34.982 25.692 34.982 init_scf_loop 11 6.9 0.008 0.043 34.488 34.489 rebuild_ks_matrix 129 8.3 0.001 0.001 30.327 30.773 qs_ks_build_kohn_sham_matrix 129 9.3 0.022 0.069 30.327 30.773 prepare_preconditioner 11 7.9 0.002 0.014 30.478 30.541 make_preconditioner 11 8.9 0.001 0.004 30.476 30.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.171 29.496 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.371 27.775 multiply_cannon_multrec 20216 15.6 13.077 16.282 22.452 25.641 multiply_cannon_metrocomm3 20216 15.6 0.063 0.066 16.232 25.428 qs_ot_get_derivative 118 11.6 0.002 0.002 22.745 23.141 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.028 21.189 apply_single 129 13.6 0.001 0.001 20.028 21.189 ot_diis_step 118 11.6 0.018 0.018 19.893 19.893 qs_ot_get_p 129 10.4 0.001 0.001 18.422 18.914 make_m2s 5054 13.6 0.081 0.086 14.824 16.010 make_images 5054 14.6 1.165 1.262 14.588 15.763 multiply_cannon_sync_h2d 20216 15.6 13.724 15.686 13.724 15.686 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.252 14.260 cp_fm_cholesky_invert 11 10.9 14.235 14.243 14.235 14.243 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.514 14.083 calculate_rho_elec 129 8.7 0.131 0.146 13.513 14.083 sum_up_and_integrate 129 10.3 0.002 0.002 13.934 13.959 integrate_v_rspace 129 11.3 0.003 0.004 13.874 13.901 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.205 13.206 init_scf_run 11 5.9 0.000 0.001 11.552 11.553 scf_env_initial_rho_setup 11 6.9 0.004 0.019 11.552 11.552 make_images_data 5054 15.6 0.063 0.072 8.906 10.453 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.045 10.063 cp_fm_diag_elpa_base 83 14.4 9.643 9.800 10.042 10.060 multiply_cannon_metrocomm4 17689 15.6 0.067 0.076 3.527 9.826 hybrid_alltoall_any 5240 16.5 0.453 2.060 7.613 9.801 mp_irecv_dv 50625 16.2 3.397 9.567 3.397 9.567 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.900 9.179 dbcsr_mm_accdrv_process 41830 16.2 5.584 5.949 8.833 8.965 pw_transfer 1559 11.6 0.085 0.104 8.652 8.757 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.427 8.539 grid_integrate_task_list 129 12.3 7.373 7.813 7.373 7.813 fft_wrap_pw1pw2_140 527 13.2 1.311 1.338 7.510 7.630 wfi_extrapolate 11 7.9 0.001 0.001 7.414 7.414 cp_fm_cholesky_decompose 22 10.9 7.224 7.241 7.224 7.241 density_rs2pw 129 9.7 0.006 0.006 6.841 7.140 cp_fm_upper_to_full 105 14.8 5.590 7.014 5.590 7.014 calculate_dm_sparse 129 9.5 0.001 0.001 6.787 6.915 dbcsr_complete_redistribute 395 12.7 1.178 1.206 4.535 6.209 fft3d_ps 1301 14.7 2.783 3.003 5.784 5.875 grid_collocate_task_list 129 9.7 5.190 5.675 5.190 5.675 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.511 5.518 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.678 5.309 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.372 5.042 mp_alltoall_d11v 2423 14.1 4.288 4.827 4.288 4.827 mp_allgather_i34 2527 14.6 1.434 4.778 1.434 4.778 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.604 4.733 mp_sum_l 8010 12.9 3.018 4.424 3.018 4.424 potential_pw2rs 129 12.3 0.020 0.022 4.332 4.341 qs_energies_init_hamiltonians 11 5.9 0.228 0.363 4.184 4.190 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.952 4.001 calculate_first_density_matrix 1 7.0 0.001 0.004 3.932 3.958 transfer_fm_to_dbcsr 11 9.9 0.020 0.024 2.285 3.943 mp_alltoall_i22 718 14.1 1.823 3.636 1.823 3.636 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.387000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=901.454545, yerr=13.943807 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 1.141211E+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 0.030 0.059 188.671 188.672 qs_mol_dyn_low 1 2.0 0.003 0.003 188.156 188.172 qs_forces 11 3.9 0.004 0.004 188.024 188.032 qs_energies 11 4.9 0.010 0.055 180.939 180.951 scf_env_do_scf 11 5.9 0.001 0.002 162.439 162.453 velocity_verlet 10 3.0 0.002 0.003 123.835 123.839 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 116.544 116.545 dbcsr_multiply_generic 2507 12.6 0.187 0.194 81.976 82.644 qs_scf_new_mos 117 7.6 0.001 0.001 80.577 80.910 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.577 80.909 ot_scf_mini 117 9.6 0.003 0.004 76.013 76.350 multiply_cannon 2507 13.6 0.551 0.582 57.299 60.579 multiply_cannon_loop 2507 14.6 1.809 1.895 53.570 55.408 init_scf_loop 11 6.9 0.004 0.022 45.773 45.774 ot_mini 117 10.6 0.001 0.001 43.301 43.638 prepare_preconditioner 11 7.9 0.000 0.001 41.662 41.686 make_preconditioner 11 8.9 0.000 0.002 41.662 41.686 make_full_inverse_cholesky 11 9.9 0.012 0.023 35.359 40.326 multiply_cannon_multrec 30084 15.6 13.777 18.651 27.307 32.391 rebuild_ks_matrix 128 8.3 0.001 0.001 29.124 29.480 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.026 29.123 29.479 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.267 26.593 mp_waitall_1 147882 16.7 17.040 26.317 17.040 26.317 qs_ot_get_derivative 117 11.6 0.002 0.002 23.606 23.939 make_m2s 5014 13.6 0.096 0.103 20.185 21.371 make_images 5014 14.6 1.962 2.293 19.875 21.060 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.115 19.643 apply_single 128 13.6 0.001 0.001 19.115 19.642 ot_diis_step 117 11.6 0.018 0.018 19.558 19.559 qs_ot_get_p 128 10.4 0.001 0.001 18.865 19.189 cp_fm_upper_to_full 105 14.8 11.390 16.748 11.390 16.748 cp_fm_cholesky_invert 11 10.9 15.802 15.811 15.802 15.811 multiply_cannon_metrocomm3 30084 15.6 0.049 0.052 6.262 14.925 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.549 14.601 dbcsr_mm_accdrv_process 62264 16.2 8.624 9.753 13.102 14.115 sum_up_and_integrate 128 10.3 0.002 0.003 13.880 13.909 integrate_v_rspace 128 11.3 0.003 0.004 13.820 13.851 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.611 13.644 calculate_rho_elec 128 8.7 0.173 0.189 13.611 13.643 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.155 13.157 dbcsr_complete_redistribute 395 12.7 1.553 1.718 9.104 12.850 make_images_data 5014 15.6 0.066 0.074 10.799 12.718 init_scf_run 11 5.9 0.000 0.001 12.458 12.459 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.458 12.459 multiply_cannon_sync_h2d 30084 15.6 10.512 11.743 10.512 11.743 hybrid_alltoall_any 5200 16.5 0.528 2.191 9.723 11.525 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.762 11.491 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.975 9.994 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.747 9.989 cp_fm_diag_elpa_base 83 14.4 9.020 9.348 9.968 9.985 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.280 9.907 mp_alltoall_i22 716 14.1 5.491 9.244 5.491 9.244 pw_transfer 1547 11.6 0.085 0.098 8.840 8.915 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.614 8.695 grid_integrate_task_list 128 12.3 7.517 7.935 7.517 7.935 fft_wrap_pw1pw2_140 523 13.2 1.442 1.474 7.695 7.792 wfi_extrapolate 11 7.9 0.001 0.001 7.707 7.707 cp_fm_cholesky_decompose 22 10.9 7.426 7.537 7.426 7.537 density_rs2pw 128 9.7 0.006 0.006 6.664 7.036 multiply_cannon_metrocomm4 25070 15.6 0.085 0.094 2.751 6.675 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.547 6.611 calculate_dm_sparse 128 9.5 0.001 0.001 6.453 6.557 mp_irecv_dv 76098 16.2 2.596 6.400 2.596 6.400 fft3d_ps 1291 14.7 2.849 2.919 5.795 5.844 grid_collocate_task_list 128 9.7 5.276 5.658 5.276 5.658 mp_alltoall_d11v 2415 14.1 4.987 5.528 4.987 5.528 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.342 5.422 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.476 4.589 calculate_first_density_matrix 1 7.0 0.001 0.003 4.553 4.555 qs_energies_init_hamiltonians 11 5.9 0.003 0.006 4.471 4.473 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.224 4.289 potential_pw2rs 128 12.3 0.023 0.023 4.141 4.149 acc_transpose_blocks 30084 15.6 0.151 0.155 3.614 3.989 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.672000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1078.909091, yerr=17.042485 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 1.553465E+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 3955 58881. MP_Allreduce 10965 1170. MP_Sync 86 MP_Alltoall 1700 18828146. 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 0.047 0.441 169.626 169.637 qs_mol_dyn_low 1 2.0 0.003 0.003 168.727 168.755 qs_forces 11 3.9 0.004 0.005 168.622 168.629 qs_energies 11 4.9 0.002 0.002 161.181 161.194 scf_env_do_scf 11 5.9 0.001 0.001 142.640 142.655 velocity_verlet 10 3.0 0.002 0.002 109.946 109.950 scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 107.443 107.444 dbcsr_multiply_generic 2485 12.5 0.178 0.189 72.693 73.184 qs_scf_new_mos 116 7.6 0.001 0.001 71.187 71.310 qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.187 71.310 ot_scf_mini 116 9.6 0.003 0.004 66.803 66.956 multiply_cannon 2485 13.5 0.555 0.588 54.012 57.143 multiply_cannon_loop 2485 14.5 0.806 0.834 51.034 52.116 ot_mini 116 10.6 0.001 0.001 37.564 37.718 init_scf_loop 11 6.9 0.000 0.000 35.046 35.048 mp_waitall_1 124680 16.7 25.125 31.826 25.125 31.826 prepare_preconditioner 11 7.9 0.000 0.000 31.195 31.228 make_preconditioner 11 8.9 0.000 0.000 31.195 31.228 make_full_inverse_cholesky 11 9.9 0.016 0.028 29.171 29.438 rebuild_ks_matrix 127 8.3 0.001 0.001 28.753 28.918 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.752 28.918 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.175 26.324 multiply_cannon_multrec 9940 15.5 10.211 15.147 18.553 23.279 qs_ot_get_derivative 116 11.6 0.001 0.002 20.492 20.657 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.849 20.645 cp_fm_cholesky_invert 11 10.9 17.832 17.838 17.832 17.838 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.114 17.343 apply_single 127 13.6 0.001 0.001 17.114 17.343 ot_diis_step 116 11.6 0.020 0.020 17.003 17.004 qs_ot_get_p 127 10.4 0.001 0.001 16.556 16.740 make_m2s 4970 13.5 0.065 0.069 14.874 15.742 make_images 4970 14.5 2.155 2.581 14.571 15.443 sum_up_and_integrate 127 10.3 0.002 0.002 13.916 13.958 integrate_v_rspace 127 11.3 0.004 0.004 13.856 13.900 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.812 13.841 calculate_rho_elec 127 8.7 0.254 0.265 13.812 13.841 qs_ot_p2m_diag 82 11.4 0.489 0.494 12.848 12.864 init_scf_run 11 5.9 0.000 0.001 11.713 11.713 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.712 11.713 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.699 11.700 multiply_cannon_sync_h2d 9940 15.5 10.576 11.099 10.576 11.099 make_images_data 4970 15.5 0.054 0.064 8.631 9.871 hybrid_alltoall_any 5155 16.4 0.835 3.746 8.431 9.866 pw_transfer 1535 11.6 0.084 0.092 9.142 9.172 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.921 8.957 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.888 8.899 cp_fm_diag_elpa_base 82 14.4 8.656 8.733 8.885 8.896 dbcsr_mm_accdrv_process 20590 16.1 3.352 4.477 7.997 8.774 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.940 8.045 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.435 7.984 fft_wrap_pw1pw2_140 519 13.2 1.787 1.831 7.924 7.961 grid_integrate_task_list 127 12.3 7.718 7.947 7.718 7.947 cp_fm_cholesky_decompose 22 10.9 7.767 7.893 7.767 7.893 wfi_extrapolate 11 7.9 0.001 0.001 7.358 7.358 density_rs2pw 127 9.7 0.006 0.006 6.557 7.003 calculate_dm_sparse 127 9.5 0.001 0.001 6.053 6.159 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.989 6.014 grid_collocate_task_list 127 9.7 5.513 5.793 5.513 5.793 fft3d_ps 1281 14.7 2.744 2.817 5.679 5.716 multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.860 5.574 dbcsr_complete_redistribute 393 12.7 2.151 2.223 5.185 5.543 mp_irecv_dv 28618 15.9 1.819 5.486 1.819 5.486 qs_energies_init_hamiltonians 11 5.9 0.010 0.010 5.279 5.285 mp_alltoall_d11v 2401 14.1 4.509 4.997 4.509 4.997 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.832 4.889 mp_allgather_i34 2485 14.5 1.178 4.680 1.178 4.680 potential_pw2rs 127 12.3 0.026 0.026 4.169 4.174 calculate_first_density_matrix 1 7.0 0.000 0.000 4.129 4.131 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.587 3.911 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.350 3.685 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.599 3.682 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.594 3.628 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.429 3.539 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.471 3.488 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.637000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1467.818182, yerr=18.575733 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 11.786061E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.222508E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144970E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318403E+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 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58558. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.056 291.373 291.377 qs_mol_dyn_low 1 2.0 0.003 0.003 290.329 290.825 qs_forces 11 3.9 0.005 0.005 290.169 290.169 qs_energies 11 4.9 0.002 0.002 281.421 281.430 scf_env_do_scf 11 5.9 0.001 0.001 257.645 257.651 velocity_verlet 10 3.0 0.002 0.002 209.221 209.229 scf_env_do_scf_inner_loop 118 6.6 0.005 0.009 134.673 134.675 init_scf_loop 11 6.9 0.000 0.000 122.697 122.699 prepare_preconditioner 11 7.9 0.000 0.000 117.834 117.850 make_preconditioner 11 8.9 0.000 0.000 117.834 117.850 make_full_inverse_cholesky 11 9.9 0.038 0.039 94.720 115.001 qs_scf_new_mos 118 7.6 0.001 0.001 91.195 91.237 qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.194 91.236 ot_scf_mini 118 9.6 0.004 0.004 86.216 86.239 dbcsr_multiply_generic 2529 12.6 0.213 0.225 84.043 84.409 cp_fm_upper_to_full 106 14.8 52.602 74.683 52.602 74.683 multiply_cannon 2529 13.6 0.683 0.728 60.921 62.322 multiply_cannon_loop 2529 14.6 1.062 1.087 56.859 57.872 ot_mini 118 10.6 0.001 0.001 45.054 45.093 dbcsr_complete_redistribute 397 12.7 4.007 4.047 29.058 41.537 copy_fm_to_dbcsr 210 11.7 0.001 0.002 25.553 38.063 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.071 35.479 rebuild_ks_matrix 129 8.3 0.001 0.001 34.096 34.150 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.095 34.149 mp_alltoall_i22 720 14.1 20.819 33.241 20.819 33.241 cp_fm_cholesky_invert 11 10.9 33.175 33.181 33.175 33.181 mp_waitall_1 104580 16.8 28.605 32.822 28.605 32.822 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.685 31.733 qs_ot_get_p 129 10.4 0.001 0.001 25.927 26.002 qs_ot_get_derivative 118 11.6 0.002 0.002 25.151 25.174 qs_ot_p2m_diag 84 11.4 0.891 0.897 21.791 21.820 multiply_cannon_metrocomm3 10116 15.6 0.025 0.026 19.588 20.709 make_m2s 5058 13.6 0.077 0.078 18.485 19.980 cp_dbcsr_syevd 84 12.4 0.006 0.006 19.973 19.977 ot_diis_step 118 11.6 0.022 0.022 19.870 19.870 make_images 5058 14.6 3.102 3.292 18.001 19.495 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.160 19.296 apply_single 129 13.6 0.001 0.001 19.160 19.296 multiply_cannon_multrec 10116 15.6 10.459 12.358 18.712 18.790 cp_fm_diag_elpa 84 13.4 0.000 0.000 16.754 16.755 cp_fm_diag_elpa_base 84 14.4 12.275 13.841 16.750 16.750 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.438 16.460 calculate_rho_elec 129 8.7 0.484 0.485 16.438 16.459 sum_up_and_integrate 129 10.3 0.002 0.002 16.016 16.114 integrate_v_rspace 129 11.3 0.005 0.005 15.953 16.051 multiply_cannon_sync_h2d 10116 15.6 14.407 14.439 14.407 14.439 init_scf_run 11 5.9 0.000 0.001 13.490 13.491 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.489 13.491 hybrid_alltoall_any 5245 16.5 1.319 3.091 10.500 12.780 make_images_data 5058 15.6 0.065 0.071 10.249 12.493 pw_transfer 1559 11.6 0.095 0.096 11.258 11.262 fft_wrap_pw1pw2 1301 12.7 0.012 0.012 11.018 11.024 dbcsr_mm_accdrv_process 20934 16.1 4.295 6.224 8.001 9.962 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.898 9.916 fft_wrap_pw1pw2_140 527 13.2 3.076 3.154 9.849 9.861 wfi_extrapolate 11 7.9 0.001 0.001 8.942 8.942 cp_fm_cholesky_decompose 22 10.9 8.860 8.872 8.860 8.872 grid_integrate_task_list 129 12.3 8.620 8.816 8.620 8.816 qs_energies_init_hamiltonians 11 5.9 0.002 0.002 8.120 8.121 density_rs2pw 129 9.7 0.005 0.006 7.428 7.480 calculate_dm_sparse 129 9.5 0.001 0.001 7.110 7.178 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.964 6.992 mp_alltoall_d11v 2429 14.1 6.808 6.928 6.808 6.928 grid_collocate_task_list 129 9.7 6.463 6.539 6.463 6.539 fft3d_ps 1301 14.7 2.871 2.882 6.225 6.274 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.148 6.229 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.377000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2916.181818, yerr=161.191483 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 1.259803E+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 37961018. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.042 85.003 85.004 qs_energies 1 2.0 0.000 0.000 84.412 84.420 ls_scf 1 3.0 0.000 0.000 83.520 83.528 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.567 72.717 multiply_cannon 111 7.7 0.017 0.020 56.031 57.297 multiply_cannon_loop 111 8.7 0.227 0.241 52.601 54.049 ls_scf_main 1 4.0 0.000 0.000 52.321 52.321 density_matrix_trs4 2 5.0 0.002 0.003 46.798 46.902 ls_scf_init_scf 1 4.0 0.000 0.000 28.163 28.165 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.053 27.095 mp_waitall_1 11031 10.9 22.458 25.097 22.458 25.097 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.862 24.882 multiply_cannon_multrec 2664 9.7 8.140 8.814 15.585 17.189 multiply_cannon_sync_h2d 2664 9.7 13.532 15.690 13.532 15.690 make_m2s 222 7.7 0.009 0.011 12.884 13.481 make_images 222 8.7 0.098 0.107 12.862 13.461 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.900 11.858 make_images_data 222 9.7 0.004 0.005 7.510 8.088 dbcsr_mm_accdrv_process 4760 10.4 0.593 0.698 7.065 8.082 hybrid_alltoall_any 227 10.6 0.216 1.835 6.453 7.719 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.382 7.350 dbcsr_mm_accdrv_process_sort 4760 11.4 6.271 7.180 6.271 7.180 calculate_norms 4752 9.8 5.483 6.149 5.483 6.149 apply_matrix_preconditioner 6 5.3 0.000 0.001 5.022 5.125 mp_sum_l 887 5.1 3.114 4.106 3.114 4.106 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.058 3.313 mp_irecv_dv 6231 10.9 2.041 3.284 2.041 3.284 make_images_sizes 222 9.7 0.000 0.000 0.664 3.264 mp_alltoall_i44 222 10.7 0.664 3.263 0.664 3.263 arnoldi_extremal 4 6.8 0.000 0.000 3.167 3.202 arnoldi_normal_ev 4 7.8 0.001 0.003 3.167 3.202 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.343 3.173 build_subspace 16 8.4 0.009 0.012 3.072 3.074 ls_scf_post 1 4.0 0.000 0.000 3.036 3.044 ls_scf_store_result 1 5.0 0.000 0.000 2.849 2.897 dbcsr_special_finalize 555 9.7 0.005 0.006 2.356 2.759 dbcsr_merge_single_wm 555 10.7 0.467 0.592 2.347 2.750 make_images_pack 222 9.7 2.207 2.672 2.209 2.673 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.301 2.544 dbcsr_sort_data 658 11.4 2.135 2.483 2.135 2.483 dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.459 2.067 2.461 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.283 2.345 buffer_matrices_ensure_size 222 8.7 1.760 2.077 1.760 2.077 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.763 1.765 rebuild_ks_matrix 3 7.3 0.000 0.000 1.754 1.755 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.754 1.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.004000, 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/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 2.148438E+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 0.065 0.113 91.122 91.149 qs_energies 1 2.0 0.000 0.001 90.275 90.294 ls_scf 1 3.0 0.003 0.018 88.586 88.605 dbcsr_multiply_generic 111 6.7 0.017 0.021 74.388 74.784 multiply_cannon 111 7.7 0.062 0.292 52.607 57.295 ls_scf_main 1 4.0 0.000 0.008 54.414 54.433 multiply_cannon_loop 111 8.7 0.136 0.148 49.779 53.698 density_matrix_trs4 2 5.0 0.003 0.009 48.728 48.974 ls_scf_init_scf 1 4.0 0.001 0.004 30.451 30.458 mp_waitall_1 9105 10.9 20.411 29.915 20.411 29.915 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.142 29.268 multiply_cannon_multrec 1332 9.7 13.393 17.357 22.747 27.823 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.621 26.632 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.294 20.709 make_m2s 222 7.7 0.007 0.008 15.043 15.573 make_images 222 8.7 1.374 1.700 15.012 15.543 dbcsr_mm_accdrv_process 4041 10.4 0.357 0.531 8.948 10.533 dbcsr_mm_accdrv_process_sort 4041 11.4 8.468 10.003 8.468 10.003 hybrid_alltoall_any 227 10.6 0.542 2.516 8.060 9.714 make_images_data 222 9.7 0.004 0.005 8.694 9.572 mp_sum_l 887 5.1 5.297 8.605 5.297 8.605 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.208 7.895 mp_irecv_dv 3311 11.0 3.188 7.834 3.188 7.834 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.002 6.945 calculate_norms 2376 9.8 6.085 6.798 6.085 6.798 multiply_cannon_sync_h2d 1332 9.7 4.872 6.434 4.872 6.434 apply_matrix_preconditioner 6 5.3 0.005 0.008 4.974 5.210 arnoldi_extremal 4 6.8 0.000 0.000 4.605 4.620 arnoldi_normal_ev 4 7.8 0.001 0.005 4.605 4.620 build_subspace 16 8.4 0.014 0.021 4.351 4.354 ls_scf_post 1 4.0 0.003 0.010 3.719 3.731 ls_scf_store_result 1 5.0 0.000 0.000 3.414 3.542 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.138 3.360 dbcsr_matrix_vector_mult_local 304 10.0 2.748 3.227 2.751 3.229 mp_allgather_i34 111 8.7 0.782 3.066 0.782 3.066 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.599 2.690 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.072 2.463 dbcsr_data_new 4174 10.1 2.109 2.404 2.109 2.404 make_images_pack 222 9.7 1.831 2.132 1.833 2.134 dbcsr_sort_data 436 11.2 1.820 2.103 1.820 2.103 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.872 1.875 rebuild_ks_matrix 3 7.3 0.000 0.000 1.855 1.858 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.855 1.858 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.149000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 2.834629E+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 0.028 0.048 92.270 92.272 qs_energies 1 2.0 0.000 0.000 91.554 91.557 ls_scf 1 3.0 0.000 0.001 89.818 89.822 dbcsr_multiply_generic 111 6.7 0.017 0.022 74.239 74.515 multiply_cannon 111 7.7 0.036 0.128 51.342 56.057 ls_scf_main 1 4.0 0.000 0.003 55.742 55.746 multiply_cannon_loop 111 8.7 0.117 0.131 48.621 52.188 density_matrix_trs4 2 5.0 0.002 0.004 49.913 50.078 mp_waitall_1 7281 11.0 22.755 32.055 22.755 32.055 ls_scf_init_scf 1 4.0 0.000 0.001 30.359 30.362 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.171 29.230 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.821 26.834 multiply_cannon_multrec 888 9.7 12.802 15.448 21.456 24.711 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.353 21.508 make_m2s 222 7.7 0.006 0.007 16.430 17.120 make_images 222 8.7 1.585 1.851 16.391 17.082 make_images_data 222 9.7 0.004 0.005 9.552 10.569 hybrid_alltoall_any 227 10.6 0.642 2.966 9.012 10.234 dbcsr_mm_accdrv_process 3754 10.4 0.307 0.492 8.182 9.449 dbcsr_mm_accdrv_process_sort 3754 11.4 7.745 8.957 7.745 8.957 mp_sum_l 887 5.1 4.762 7.919 4.762 7.919 multiply_cannon_sync_h2d 888 9.7 6.080 7.198 6.080 7.198 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.422 6.585 mp_irecv_dv 2335 11.1 2.407 6.549 2.407 6.549 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.498 6.457 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.636 6.205 arnoldi_extremal 4 6.8 0.000 0.000 5.109 5.128 arnoldi_normal_ev 4 7.8 0.001 0.005 5.108 5.128 apply_matrix_preconditioner 6 5.3 0.007 0.010 4.729 4.945 build_subspace 16 8.4 0.014 0.020 4.808 4.813 calculate_norms 1584 9.8 4.343 4.732 4.343 4.732 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.447 3.790 mp_allgather_i34 111 8.7 0.839 3.780 0.839 3.780 ls_scf_post 1 4.0 0.000 0.001 3.716 3.721 dbcsr_matrix_vector_mult_local 304 10.0 3.030 3.609 3.033 3.611 ls_scf_store_result 1 5.0 0.000 0.000 3.449 3.540 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.826 2.916 dbcsr_data_new 4116 9.9 2.096 2.440 2.096 2.440 dbcsr_sort_data 325 11.1 1.900 2.134 1.900 2.134 make_images_sizes 222 9.7 0.000 0.000 1.008 2.107 mp_alltoall_i44 222 10.7 1.008 2.107 1.008 2.107 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.894 1.895 make_images_pack 222 9.7 1.636 1.883 1.639 1.886 rebuild_ks_matrix 3 7.3 0.000 0.000 1.875 1.877 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.875 1.877 dbcsr_finalize 304 7.8 0.026 0.032 1.609 1.853 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.272000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2250.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 3.348070E+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 0.136 0.324 100.567 100.665 qs_energies 1 2.0 0.000 0.000 99.223 99.282 ls_scf 1 3.0 0.005 0.039 96.822 96.871 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.230 79.531 ls_scf_main 1 4.0 0.018 0.154 59.417 59.418 multiply_cannon 111 7.7 0.051 0.109 51.947 56.161 density_matrix_trs4 2 5.0 0.003 0.013 53.253 53.401 multiply_cannon_loop 111 8.7 0.154 0.167 46.900 50.076 ls_scf_init_scf 1 4.0 0.015 0.121 34.011 34.072 ls_scf_init_matrix_S 1 5.0 0.007 0.060 32.721 32.911 mp_waitall_1 6369 11.0 23.002 29.336 23.002 29.336 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.047 29.201 29.222 multiply_cannon_multrec 1332 9.7 14.204 17.190 22.173 25.603 make_m2s 222 7.7 0.007 0.008 21.347 22.710 make_images 222 8.7 3.145 3.602 21.297 22.662 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.293 17.342 make_images_data 222 9.7 0.004 0.004 11.921 13.521 hybrid_alltoall_any 227 10.6 0.797 3.760 11.570 13.426 dbcsr_mm_accdrv_process 3641 10.4 0.309 0.483 7.607 9.154 dbcsr_mm_accdrv_process_sort 3641 11.4 7.168 8.657 7.168 8.657 mp_sum_l 887 5.1 4.376 8.341 4.376 8.341 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.195 6.446 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.104 6.062 mp_irecv_dv 3229 10.9 2.079 5.975 2.079 5.975 multiply_cannon_sync_h2d 1332 9.7 5.409 5.882 5.409 5.882 arnoldi_extremal 4 6.8 0.000 0.000 5.279 5.298 arnoldi_normal_ev 4 7.8 0.031 0.063 5.279 5.298 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.621 5.282 build_subspace 16 8.4 0.014 0.021 4.891 4.902 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.609 4.771 calculate_norms 2376 9.8 4.172 4.496 4.172 4.496 mp_allgather_i34 111 8.7 2.165 4.491 2.165 4.491 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.578 3.875 dbcsr_matrix_vector_mult_local 304 10.0 3.206 3.695 3.208 3.697 dbcsr_sort_data 658 11.4 3.080 3.478 3.080 3.478 ls_scf_post 1 4.0 0.002 0.013 3.389 3.417 dbcsr_special_finalize 555 9.7 0.006 0.007 2.821 3.257 dbcsr_merge_single_wm 555 10.7 0.537 0.664 2.812 3.249 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.004 3.108 ls_scf_store_result 1 5.0 0.000 0.000 3.022 3.085 dbcsr_data_release 10477 10.7 1.580 2.429 1.580 2.429 qs_energies_init_hamiltonians 1 3.0 0.124 0.197 2.391 2.404 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=100.665000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2707.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 4.756173E+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 0.037 0.055 92.384 92.385 qs_energies 1 2.0 0.000 0.000 91.178 91.183 ls_scf 1 3.0 0.000 0.000 89.246 89.250 dbcsr_multiply_generic 111 6.7 0.017 0.019 70.858 71.016 ls_scf_main 1 4.0 0.000 0.000 56.390 56.391 multiply_cannon 111 7.7 0.102 0.166 53.013 55.892 multiply_cannon_loop 111 8.7 0.088 0.093 50.459 51.739 density_matrix_trs4 2 5.0 0.002 0.003 49.464 49.549 ls_scf_init_scf 1 4.0 0.000 0.000 29.445 29.446 mp_waitall_1 5436 11.0 24.310 28.770 24.310 28.770 ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.204 28.240 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.128 26.139 multiply_cannon_multrec 444 9.7 13.707 16.339 20.842 22.228 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.908 15.317 make_m2s 222 7.7 0.005 0.005 13.167 14.073 make_images 222 8.7 2.043 2.482 13.100 14.003 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.192 13.796 hybrid_alltoall_any 227 10.6 0.803 3.832 8.058 9.387 make_images_data 222 9.7 0.003 0.004 8.028 9.328 dbcsr_mm_accdrv_process 3003 10.4 0.363 0.403 6.827 7.928 multiply_cannon_sync_h2d 444 9.7 6.752 7.585 6.752 7.585 dbcsr_mm_accdrv_process_sort 3003 11.4 6.464 7.538 6.464 7.538 arnoldi_extremal 4 6.8 0.000 0.000 5.838 5.851 arnoldi_normal_ev 4 7.8 0.002 0.005 5.838 5.851 build_subspace 16 8.4 0.015 0.019 5.443 5.457 apply_matrix_preconditioner 6 5.3 0.001 0.001 4.416 4.644 mp_sum_l 887 5.1 2.686 4.492 2.686 4.492 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.174 4.383 dbcsr_matrix_vector_mult_local 304 10.0 3.720 4.195 3.723 4.197 calculate_norms 792 9.8 3.638 3.758 3.638 3.758 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.524 3.700 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.858 3.698 mp_irecv_dv 1241 11.2 1.508 3.675 1.508 3.675 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.487 3.556 mp_allgather_i34 111 8.7 1.134 3.498 1.134 3.498 ls_scf_post 1 4.0 0.000 0.000 3.411 3.415 ls_scf_store_result 1 5.0 0.000 0.000 3.204 3.236 make_images_sizes 222 9.7 0.000 0.000 0.748 3.052 mp_alltoall_i44 222 10.7 0.748 3.052 0.748 3.052 dbcsr_finalize 304 7.8 0.062 0.077 2.201 2.305 dbcsr_data_new 4608 9.7 1.760 2.194 1.760 2.194 dbcsr_merge_all 275 8.9 0.479 0.527 2.056 2.141 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.008 2.009 rebuild_ks_matrix 3 7.3 0.000 0.000 1.976 1.976 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.976 1.976 qs_energies_init_hamiltonians 1 3.0 0.002 0.003 1.916 1.916 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.385000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3736.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 8.832512E+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 0.135 0.170 105.980 105.991 qs_energies 1 2.0 0.000 0.000 104.323 104.326 ls_scf 1 3.0 0.000 0.000 101.397 101.399 dbcsr_multiply_generic 111 6.7 0.024 0.028 74.972 75.123 ls_scf_main 1 4.0 0.000 0.000 63.707 63.708 density_matrix_trs4 2 5.0 0.002 0.003 54.760 54.827 multiply_cannon 111 7.7 0.176 0.250 48.749 50.571 multiply_cannon_loop 111 8.7 0.098 0.100 45.694 46.536 ls_scf_init_scf 1 4.0 0.000 0.000 33.904 33.905 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.283 32.313 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.541 29.547 mp_waitall_1 4527 11.1 21.762 25.771 21.762 25.771 make_m2s 222 7.7 0.005 0.005 22.287 23.374 make_images 222 8.7 3.576 3.864 22.179 23.265 multiply_cannon_multrec 444 9.7 17.789 18.364 22.469 23.089 hybrid_alltoall_any 227 10.6 1.653 3.613 12.510 15.210 make_images_data 222 9.7 0.003 0.004 12.699 14.812 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.477 10.945 multiply_cannon_sync_h2d 444 9.7 8.796 8.841 8.796 8.841 arnoldi_extremal 4 6.8 0.000 0.000 7.437 7.446 arnoldi_normal_ev 4 7.8 0.004 0.009 7.437 7.446 build_subspace 16 8.4 0.026 0.036 6.891 6.898 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.512 5.682 dbcsr_matrix_vector_mult_local 304 10.0 5.092 5.414 5.095 5.417 apply_matrix_preconditioner 6 5.3 0.000 0.001 4.894 5.145 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.047 5.134 dbcsr_mm_accdrv_process 1814 10.4 0.219 0.356 4.490 4.621 dbcsr_mm_accdrv_process_sort 1814 11.4 4.158 4.298 4.158 4.298 ls_scf_post 1 4.0 0.000 0.000 3.786 3.788 make_images_sizes 222 9.7 0.000 0.000 1.460 3.558 mp_alltoall_i44 222 10.7 1.460 3.558 1.460 3.558 ls_scf_store_result 1 5.0 0.000 0.000 3.498 3.533 mp_allgather_i34 111 8.7 1.119 3.485 1.119 3.485 calculate_norms 792 9.8 3.225 3.262 3.225 3.262 dbcsr_finalize 304 7.8 0.082 0.089 3.072 3.169 dbcsr_merge_all 275 8.9 0.883 0.915 2.857 2.947 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.896 2.896 dbcsr_complete_redistribute 5 7.6 1.442 1.502 2.734 2.857 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.501 2.503 dbcsr_sort_data 325 11.1 2.439 2.498 2.439 2.498 matrix_ls_to_qs 2 6.0 0.000 0.000 2.373 2.483 rebuild_ks_matrix 3 7.3 0.000 0.000 2.433 2.435 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.433 2.435 dbcsr_data_new 6591 9.6 1.844 2.371 1.844 2.371 mp_sum_l 887 5.1 1.535 2.316 1.535 2.316 dbcsr_new_transposed 4 7.5 0.241 0.251 2.272 2.284 dbcsr_frobenius_norm 74 6.6 2.056 2.143 2.208 2.237 dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.205 dbcsr_add_anytype 103 7.2 0.858 0.890 2.124 2.205 dbcsr_data_release 12724 10.6 1.971 2.177 1.971 2.177 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.991000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7046.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5cf5c9b25851f6ee466d34108ba30b9928d8fba0_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 593.080320E+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 1117574351. 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 0.042 0.146 231.355 231.365 qs_mol_dyn_low 1 2.0 0.005 0.041 229.796 229.831 qs_forces 5 3.8 0.007 0.075 229.675 229.677 qs_energies 5 4.8 0.003 0.038 226.588 226.618 scf_env_do_scf 5 5.8 0.002 0.018 208.030 208.033 scf_env_do_scf_inner_loop 105 6.6 0.007 0.037 180.996 181.006 qs_scf_new_mos 105 7.6 0.000 0.001 141.619 141.784 qs_scf_loop_do_ot 105 8.6 0.001 0.009 141.619 141.783 dbcsr_multiply_generic 1445 12.2 0.126 0.151 136.634 137.165 ot_scf_mini 105 9.6 0.005 0.024 131.844 131.980 multiply_cannon 1445 13.2 0.275 0.288 117.740 120.016 multiply_cannon_loop 1445 14.2 2.846 2.996 116.002 117.196 velocity_verlet 4 3.0 0.005 0.021 105.583 105.584 ot_mini 105 10.6 0.001 0.009 60.345 60.473 multiply_cannon_multrec 69360 15.2 29.664 35.455 40.143 45.842 mp_waitall_1 488190 16.1 35.016 42.151 35.016 42.151 qs_ot_get_p 112 10.4 0.001 0.001 41.735 42.005 qs_ot_get_derivative 55 11.6 0.002 0.044 38.579 38.713 multiply_cannon_sync_h2d 69360 15.2 29.179 33.140 29.179 33.140 multiply_cannon_metrocomm3 69360 15.2 0.199 0.208 25.801 32.390 qs_ot_p2m_diag 40 11.0 0.021 0.042 30.719 30.820 rebuild_ks_matrix 110 8.4 0.000 0.000 28.910 29.076 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.051 28.909 29.076 cp_dbcsr_syevd 40 12.0 0.003 0.012 27.450 27.452 init_scf_loop 7 6.6 0.038 0.409 27.002 27.005 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.522 26.666 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.012 23.241 apply_single 62 13.6 0.000 0.000 23.012 23.241 cp_fm_syevd 40 13.0 0.000 0.005 22.434 22.557 prepare_preconditioner 7 7.6 0.000 0.001 21.620 21.650 make_preconditioner 7 8.6 0.001 0.023 21.620 21.650 ot_new_cg_direction 55 11.6 0.001 0.016 21.059 21.059 cp_fm_redistribute_end 40 14.0 8.838 17.634 8.842 17.635 cp_fm_syevd_base 40 14.0 8.786 17.584 8.786 17.584 qs_rho_update_rho_low 110 7.6 0.001 0.002 16.303 16.656 calculate_rho_elec 110 8.6 0.030 0.033 16.303 16.655 init_scf_run 5 5.8 0.000 0.001 15.776 15.777 scf_env_initial_rho_setup 5 6.8 0.002 0.003 15.776 15.777 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.579 14.764 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.256 14.332 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.753 13.858 mp_sum_l 4764 12.2 12.084 12.784 12.084 12.784 pw_transfer 1645 12.4 0.079 0.096 11.857 12.046 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.718 11.910 calculate_dm_sparse 110 9.5 0.000 0.001 11.575 11.704 dbcsr_mm_accdrv_process 154766 15.8 6.204 6.370 10.346 11.469 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 11.118 11.136 density_rs2pw 110 9.6 0.005 0.007 10.641 10.993 calculate_first_density_matrix 1 7.0 0.002 0.028 10.948 10.968 acc_transpose_blocks 69360 15.2 0.360 0.381 10.057 10.652 qs_vxc_create 110 10.4 0.002 0.006 10.485 10.531 fft_wrap_pw1pw2_240 915 15.0 1.146 1.232 10.294 10.484 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.359 10.463 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 10.054 10.109 cp_fm_cholesky_invert 7 10.6 9.983 9.991 9.983 9.991 check_diag 80 13.5 8.699 8.935 9.491 9.614 fft3d_pb 915 16.0 2.400 2.667 8.481 8.720 sum_up_and_integrate 60 10.3 0.003 0.043 8.390 8.402 integrate_v_rspace 60 11.3 0.002 0.017 8.371 8.385 multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 4.876 8.010 transfer_rs2pw 445 10.6 0.007 0.008 7.416 7.781 acc_transpose_blocks_kernels 69360 16.2 0.853 0.891 7.277 7.773 xc_rho_set_and_dset_create 110 12.4 0.077 0.118 7.348 7.598 make_full_single_inverse 7 9.6 0.003 0.082 7.094 7.124 xc_vxc_pw_create 60 11.3 0.039 0.051 7.047 7.092 make_m2s 2890 13.2 0.081 0.093 6.377 6.956 jit_kernel_transpose 5 15.0 6.425 6.892 6.425 6.892 make_images 2890 14.2 0.239 0.263 6.267 6.844 xc_pw_derive 510 13.4 0.005 0.006 6.244 6.329 mp_alltoall_z22v 2340 17.7 5.491 5.772 5.491 5.772 mp_waitany 7680 13.5 4.439 5.023 4.439 5.023 multiply_cannon_metrocomm4 67915 15.2 0.183 0.202 2.020 4.977 potential_pw2rs 60 12.3 0.003 0.003 4.643 4.659 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=231.365000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 5cf5c9b25851f6ee466d34108ba30b9928d8fba0 Summary: empty Status: OK